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 -151:sc= 2.21 USER MOD Set 1.2: A 16 CYS SG : rot 128:sc= -0.761 USER MOD Set 1.3: A 29 CYS SG : rot 139:sc= 0.869 USER MOD Set 1.4: A 32 CYS SG : rot -51:sc= 0.417 USER MOD Single : A 11 TYR OH : rot 75:sc= 0.387 USER MOD Single : A 14 HIS : no HD1:sc= -0.897! C(o=-0.9!,f=-7!) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 17:sc= 0.86 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.364 2.116 -1.750 1.00 0.00 N ATOM 138 CA ARG A 10 -2.431 3.209 -1.975 1.00 0.00 C ATOM 139 C ARG A 10 -1.459 3.344 -0.803 1.00 0.00 C ATOM 140 O ARG A 10 -1.834 3.768 0.294 1.00 0.00 O ATOM 141 CB ARG A 10 -3.177 4.529 -2.198 1.00 0.00 C ATOM 142 CG ARG A 10 -4.229 4.820 -1.143 1.00 0.00 C ATOM 143 CD ARG A 10 -4.517 6.303 -1.040 1.00 0.00 C ATOM 144 NE ARG A 10 -5.811 6.667 -1.609 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.658 7.518 -1.029 1.00 0.00 C ATOM 146 NH1 ARG A 10 -6.388 8.021 0.172 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.792 7.843 -1.637 1.00 0.00 N ATOM 0 HA ARG A 10 -1.860 2.979 -2.875 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.455 5.346 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.654 4.506 -3.178 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.147 4.286 -1.387 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.890 4.446 -0.177 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.488 6.602 0.008 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.731 6.858 -1.552 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.082 6.248 -2.498 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.529 7.756 0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.040 8.672 0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.016 7.442 -2.548 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.440 8.494 -1.194 1.00 0.00 H new ATOM 161 N TYR A 11 -0.220 2.957 -1.035 1.00 0.00 N ATOM 162 CA TYR A 11 0.823 3.082 -0.033 1.00 0.00 C ATOM 163 C TYR A 11 1.954 3.941 -0.546 1.00 0.00 C ATOM 164 O TYR A 11 2.045 4.212 -1.738 1.00 0.00 O ATOM 165 CB TYR A 11 1.375 1.718 0.366 1.00 0.00 C ATOM 166 CG TYR A 11 0.585 1.033 1.450 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.679 0.514 1.208 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.116 0.896 2.721 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.387 -0.122 2.206 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.421 0.264 3.725 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.833 -0.246 3.465 1.00 0.00 C ATOM 172 OH TYR A 11 -1.534 -0.881 4.463 1.00 0.00 O ATOM 0 H TYR A 11 0.092 2.550 -1.917 1.00 0.00 H new ATOM 0 HA TYR A 11 0.375 3.552 0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.399 1.075 -0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.405 1.838 0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.114 0.609 0.224 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.098 1.294 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.370 -0.521 2.004 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.854 0.168 4.710 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.522 -1.848 4.306 1.00 0.00 H new ATOM 182 N PHE A 12 2.812 4.363 0.358 1.00 0.00 N ATOM 183 CA PHE A 12 3.975 5.137 -0.009 1.00 0.00 C ATOM 184 C PHE A 12 5.214 4.557 0.655 1.00 0.00 C ATOM 185 O PHE A 12 5.360 4.612 1.873 1.00 0.00 O ATOM 186 CB PHE A 12 3.778 6.592 0.397 1.00 0.00 C ATOM 187 CG PHE A 12 4.656 7.537 -0.353 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.254 8.016 -1.583 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.873 7.945 0.165 1.00 0.00 C ATOM 190 CE1 PHE A 12 5.050 8.890 -2.293 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.679 8.820 -0.540 1.00 0.00 C ATOM 192 CZ PHE A 12 6.266 9.292 -1.772 1.00 0.00 C ATOM 0 H PHE A 12 2.724 4.181 1.358 1.00 0.00 H new ATOM 0 HA PHE A 12 4.110 5.094 -1.090 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.736 6.869 0.236 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.974 6.694 1.464 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.306 7.703 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.196 7.577 1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.724 9.260 -3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.628 9.133 -0.130 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.893 9.974 -2.327 1.00 0.00 H new ATOM 202 N CYS A 13 6.096 3.992 -0.149 1.00 0.00 N ATOM 203 CA CYS A 13 7.294 3.357 0.368 1.00 0.00 C ATOM 204 C CYS A 13 8.313 4.404 0.796 1.00 0.00 C ATOM 205 O CYS A 13 8.581 5.353 0.067 1.00 0.00 O ATOM 206 CB CYS A 13 7.895 2.425 -0.682 1.00 0.00 C ATOM 207 SG CYS A 13 9.527 1.775 -0.248 1.00 0.00 S ATOM 0 H CYS A 13 6.005 3.960 -1.164 1.00 0.00 H new ATOM 0 HA CYS A 13 7.022 2.766 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.214 1.589 -0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.970 2.961 -1.628 1.00 0.00 H new ATOM 0 HG CYS A 13 10.204 1.542 -1.333 1.00 0.00 H new ATOM 212 N HIS A 14 8.875 4.217 1.981 1.00 0.00 N ATOM 213 CA HIS A 14 9.852 5.150 2.528 1.00 0.00 C ATOM 214 C HIS A 14 11.239 4.920 1.940 1.00 0.00 C ATOM 215 O HIS A 14 12.099 5.795 2.000 1.00 0.00 O ATOM 216 CB HIS A 14 9.903 5.034 4.052 1.00 0.00 C ATOM 217 CG HIS A 14 8.970 5.973 4.749 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.308 6.657 5.895 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.703 6.345 4.451 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.291 7.410 6.272 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.307 7.240 5.412 1.00 0.00 N ATOM 0 H HIS A 14 8.670 3.422 2.587 1.00 0.00 H new ATOM 0 HA HIS A 14 9.535 6.156 2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.660 4.011 4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.921 5.227 4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.114 6.001 3.613 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.269 8.055 7.138 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.398 7.700 5.454 1.00 0.00 H new ATOM 230 N CYS A 15 11.454 3.744 1.375 1.00 0.00 N ATOM 231 CA CYS A 15 12.736 3.424 0.767 1.00 0.00 C ATOM 232 C CYS A 15 12.774 3.900 -0.681 1.00 0.00 C ATOM 233 O CYS A 15 13.760 4.474 -1.136 1.00 0.00 O ATOM 234 CB CYS A 15 12.996 1.920 0.834 1.00 0.00 C ATOM 235 SG CYS A 15 14.661 1.438 0.323 1.00 0.00 S ATOM 0 H CYS A 15 10.761 2.997 1.324 1.00 0.00 H new ATOM 0 HA CYS A 15 13.519 3.940 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 15 12.827 1.578 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 15 12.271 1.408 0.202 1.00 0.00 H new ATOM 0 HG CYS A 15 14.787 0.147 0.415 1.00 0.00 H new ATOM 241 N CYS A 16 11.679 3.669 -1.396 1.00 0.00 N ATOM 242 CA CYS A 16 11.591 4.058 -2.801 1.00 0.00 C ATOM 243 C CYS A 16 11.111 5.500 -2.940 1.00 0.00 C ATOM 244 O CYS A 16 11.269 6.126 -3.988 1.00 0.00 O ATOM 245 CB CYS A 16 10.634 3.139 -3.564 1.00 0.00 C ATOM 246 SG CYS A 16 11.120 1.396 -3.624 1.00 0.00 S ATOM 0 H CYS A 16 10.842 3.216 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 16 12.591 3.969 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.647 3.209 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.539 3.508 -4.585 1.00 0.00 H new ATOM 0 HG CYS A 16 10.131 0.656 -3.220 1.00 0.00 H new ATOM 251 N SER A 17 10.524 6.005 -1.853 1.00 0.00 N ATOM 252 CA SER A 17 9.873 7.319 -1.806 1.00 0.00 C ATOM 253 C SER A 17 8.885 7.494 -2.956 1.00 0.00 C ATOM 254 O SER A 17 8.824 8.547 -3.587 1.00 0.00 O ATOM 255 CB SER A 17 10.895 8.467 -1.772 1.00 0.00 C ATOM 256 OG SER A 17 11.798 8.417 -2.868 1.00 0.00 O ATOM 0 H SER A 17 10.486 5.505 -0.965 1.00 0.00 H new ATOM 0 HA SER A 17 9.310 7.361 -0.874 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.367 9.421 -1.782 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.457 8.423 -0.839 1.00 0.00 H new ATOM 0 HG SER A 17 11.437 7.827 -3.562 1.00 0.00 H new ATOM 262 N VAL A 18 8.108 6.449 -3.212 1.00 0.00 N ATOM 263 CA VAL A 18 7.107 6.469 -4.271 1.00 0.00 C ATOM 264 C VAL A 18 5.826 5.806 -3.799 1.00 0.00 C ATOM 265 O VAL A 18 5.814 5.093 -2.788 1.00 0.00 O ATOM 266 CB VAL A 18 7.585 5.744 -5.549 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.841 6.385 -6.112 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.818 4.271 -5.273 1.00 0.00 C ATOM 0 H VAL A 18 8.153 5.570 -2.696 1.00 0.00 H new ATOM 0 HA VAL A 18 6.933 7.518 -4.511 1.00 0.00 H new ATOM 0 HB VAL A 18 6.798 5.838 -6.297 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.151 5.851 -7.010 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.638 7.427 -6.361 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.638 6.338 -5.369 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.154 3.779 -6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.579 4.162 -4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.889 3.813 -4.935 1.00 0.00 H new ATOM 278 N GLU A 19 4.759 6.038 -4.542 1.00 0.00 N ATOM 279 CA GLU A 19 3.465 5.471 -4.226 1.00 0.00 C ATOM 280 C GLU A 19 3.377 4.065 -4.811 1.00 0.00 C ATOM 281 O GLU A 19 3.675 3.856 -5.988 1.00 0.00 O ATOM 282 CB GLU A 19 2.353 6.355 -4.791 1.00 0.00 C ATOM 283 CG GLU A 19 1.100 6.362 -3.947 1.00 0.00 C ATOM 284 CD GLU A 19 -0.069 7.028 -4.640 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.229 8.256 -4.493 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.839 6.330 -5.336 1.00 0.00 O ATOM 0 H GLU A 19 4.767 6.623 -5.378 1.00 0.00 H new ATOM 0 HA GLU A 19 3.344 5.417 -3.144 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.724 7.376 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.103 6.013 -5.795 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.831 5.336 -3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.302 6.878 -3.008 1.00 0.00 H new ATOM 293 N ILE A 20 2.980 3.108 -3.989 1.00 0.00 N ATOM 294 CA ILE A 20 2.981 1.706 -4.381 1.00 0.00 C ATOM 295 C ILE A 20 1.690 1.010 -3.993 1.00 0.00 C ATOM 296 O ILE A 20 0.871 1.541 -3.240 1.00 0.00 O ATOM 297 CB ILE A 20 4.138 0.927 -3.715 1.00 0.00 C ATOM 298 CG1 ILE A 20 4.060 1.077 -2.197 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.487 1.397 -4.235 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.193 -0.227 -1.449 1.00 0.00 C ATOM 0 H ILE A 20 2.650 3.277 -3.039 1.00 0.00 H new ATOM 0 HA ILE A 20 3.098 1.706 -5.465 1.00 0.00 H new ATOM 0 HB ILE A 20 4.036 -0.128 -3.971 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.846 1.756 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.109 1.540 -1.935 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.282 0.831 -3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.537 1.240 -5.312 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.611 2.458 -4.017 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.128 -0.040 -0.377 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.391 -0.902 -1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.156 -0.682 -1.680 1.00 0.00 H new ATOM 312 N VAL A 21 1.527 -0.182 -4.533 1.00 0.00 N ATOM 313 CA VAL A 21 0.487 -1.099 -4.113 1.00 0.00 C ATOM 314 C VAL A 21 1.153 -2.364 -3.555 1.00 0.00 C ATOM 315 O VAL A 21 1.727 -3.163 -4.300 1.00 0.00 O ATOM 316 CB VAL A 21 -0.468 -1.439 -5.280 1.00 0.00 C ATOM 317 CG1 VAL A 21 0.314 -1.836 -6.524 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.450 -2.530 -4.879 1.00 0.00 C ATOM 0 H VAL A 21 2.118 -0.544 -5.282 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.120 -0.631 -3.338 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.042 -0.544 -5.518 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.380 -2.070 -7.331 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.958 -1.011 -6.828 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.925 -2.712 -6.305 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.111 -2.751 -5.717 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.901 -3.430 -4.603 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.043 -2.192 -4.029 1.00 0.00 H new ATOM 328 N PRO A 22 1.120 -2.536 -2.230 1.00 0.00 N ATOM 329 CA PRO A 22 1.875 -3.586 -1.538 1.00 0.00 C ATOM 330 C PRO A 22 1.446 -4.996 -1.911 1.00 0.00 C ATOM 331 O PRO A 22 0.300 -5.238 -2.297 1.00 0.00 O ATOM 332 CB PRO A 22 1.577 -3.338 -0.056 1.00 0.00 C ATOM 333 CG PRO A 22 1.053 -1.951 0.007 1.00 0.00 C ATOM 334 CD PRO A 22 0.341 -1.724 -1.288 1.00 0.00 C ATOM 0 HA PRO A 22 2.931 -3.533 -1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.847 -4.053 0.324 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.476 -3.448 0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.376 -1.827 0.852 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.862 -1.233 0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.699 -2.046 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.336 -0.671 -1.569 1.00 0.00 H new ATOM 342 N ARG A 23 2.384 -5.925 -1.793 1.00 0.00 N ATOM 343 CA ARG A 23 2.071 -7.335 -1.914 1.00 0.00 C ATOM 344 C ARG A 23 1.390 -7.769 -0.631 1.00 0.00 C ATOM 345 O ARG A 23 2.049 -8.025 0.370 1.00 0.00 O ATOM 346 CB ARG A 23 3.349 -8.137 -2.166 1.00 0.00 C ATOM 347 CG ARG A 23 4.004 -7.796 -3.492 1.00 0.00 C ATOM 348 CD ARG A 23 5.308 -8.541 -3.700 1.00 0.00 C ATOM 349 NE ARG A 23 5.966 -8.130 -4.941 1.00 0.00 N ATOM 350 CZ ARG A 23 7.223 -8.436 -5.258 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.948 -9.207 -4.458 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.751 -7.985 -6.389 1.00 0.00 N ATOM 0 H ARG A 23 3.368 -5.724 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 23 1.406 -7.514 -2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.056 -7.949 -1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.115 -9.201 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.318 -8.035 -4.305 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.190 -6.723 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.973 -8.357 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.116 -9.614 -3.726 1.00 0.00 H new ATOM 0 HE ARG A 23 5.428 -7.574 -5.605 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.543 -9.569 -3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.910 -9.438 -4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.194 -7.404 -7.016 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.714 -8.219 -6.632 1.00 0.00 H new ATOM 366 N LEU A 24 0.069 -7.859 -0.687 1.00 0.00 N ATOM 367 CA LEU A 24 -0.775 -7.918 0.500 1.00 0.00 C ATOM 368 C LEU A 24 -0.392 -9.008 1.511 1.00 0.00 C ATOM 369 O LEU A 24 -0.293 -8.707 2.699 1.00 0.00 O ATOM 370 CB LEU A 24 -2.229 -8.039 0.077 1.00 0.00 C ATOM 371 CG LEU A 24 -3.082 -6.808 0.382 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.335 -6.693 1.874 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.408 -5.544 -0.135 1.00 0.00 C ATOM 0 H LEU A 24 -0.452 -7.893 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.615 -6.985 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.267 -8.236 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.669 -8.903 0.576 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.039 -6.923 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.944 -5.811 2.073 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.859 -7.582 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.384 -6.603 2.398 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.032 -4.680 0.093 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.437 -5.427 0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.272 -5.619 -1.214 1.00 0.00 H new ATOM 385 N PRO A 25 -0.161 -10.272 1.090 1.00 0.00 N ATOM 386 CA PRO A 25 0.204 -11.353 2.022 1.00 0.00 C ATOM 387 C PRO A 25 1.426 -11.015 2.882 1.00 0.00 C ATOM 388 O PRO A 25 1.556 -11.486 4.013 1.00 0.00 O ATOM 389 CB PRO A 25 0.518 -12.524 1.090 1.00 0.00 C ATOM 390 CG PRO A 25 -0.295 -12.259 -0.121 1.00 0.00 C ATOM 391 CD PRO A 25 -0.253 -10.772 -0.298 1.00 0.00 C ATOM 0 HA PRO A 25 -0.592 -11.552 2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.581 -12.569 0.853 1.00 0.00 H new ATOM 0 HB3 PRO A 25 0.252 -13.478 1.546 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.114 -12.772 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.318 -12.613 0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.604 -10.461 -0.896 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.145 -10.401 -0.802 1.00 0.00 H new ATOM 399 N ASP A 26 2.314 -10.188 2.345 1.00 0.00 N ATOM 400 CA ASP A 26 3.538 -9.820 3.051 1.00 0.00 C ATOM 401 C ASP A 26 3.503 -8.360 3.495 1.00 0.00 C ATOM 402 O ASP A 26 4.284 -7.934 4.349 1.00 0.00 O ATOM 403 CB ASP A 26 4.758 -10.049 2.155 1.00 0.00 C ATOM 404 CG ASP A 26 5.002 -11.512 1.853 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.550 -12.222 2.719 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.649 -11.960 0.743 1.00 0.00 O ATOM 0 H ASP A 26 2.211 -9.759 1.425 1.00 0.00 H new ATOM 0 HA ASP A 26 3.611 -10.452 3.936 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.621 -9.508 1.219 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.641 -9.631 2.639 1.00 0.00 H new ATOM 411 N TYR A 27 2.583 -7.609 2.890 1.00 0.00 N ATOM 412 CA TYR A 27 2.458 -6.168 3.096 1.00 0.00 C ATOM 413 C TYR A 27 3.776 -5.449 2.843 1.00 0.00 C ATOM 414 O TYR A 27 4.125 -4.505 3.549 1.00 0.00 O ATOM 415 CB TYR A 27 1.941 -5.849 4.501 1.00 0.00 C ATOM 416 CG TYR A 27 0.489 -5.426 4.535 1.00 0.00 C ATOM 417 CD1 TYR A 27 -0.032 -4.566 3.572 1.00 0.00 C ATOM 418 CD2 TYR A 27 -0.360 -5.876 5.537 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.353 -4.170 3.611 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.682 -5.482 5.583 1.00 0.00 C ATOM 421 CZ TYR A 27 -2.173 -4.627 4.619 1.00 0.00 C ATOM 422 OH TYR A 27 -3.491 -4.229 4.661 1.00 0.00 O ATOM 0 H TYR A 27 1.897 -7.988 2.237 1.00 0.00 H new ATOM 0 HA TYR A 27 1.730 -5.805 2.371 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.069 -6.728 5.133 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.551 -5.055 4.931 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.608 -4.203 2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.021 -6.546 6.294 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.742 -3.505 2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.328 -5.841 6.370 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.933 -4.641 5.433 1.00 0.00 H new ATOM 432 N ILE A 28 4.512 -5.895 1.835 1.00 0.00 N ATOM 433 CA ILE A 28 5.782 -5.274 1.508 1.00 0.00 C ATOM 434 C ILE A 28 5.689 -4.460 0.230 1.00 0.00 C ATOM 435 O ILE A 28 4.627 -4.329 -0.374 1.00 0.00 O ATOM 436 CB ILE A 28 6.920 -6.305 1.352 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.513 -7.421 0.383 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.311 -6.877 2.703 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.626 -8.404 0.082 1.00 0.00 C ATOM 0 H ILE A 28 4.252 -6.678 1.235 1.00 0.00 H new ATOM 0 HA ILE A 28 6.015 -4.619 2.348 1.00 0.00 H new ATOM 0 HB ILE A 28 7.788 -5.796 0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.666 -7.963 0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.174 -6.973 -0.551 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.115 -7.602 2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.651 -6.072 3.354 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.449 -7.369 3.153 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.263 -9.164 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.467 -7.875 -0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.950 -8.881 1.007 1.00 0.00 H new ATOM 451 N CYS A 29 6.831 -3.951 -0.184 1.00 0.00 N ATOM 452 CA CYS A 29 6.938 -3.123 -1.367 1.00 0.00 C ATOM 453 C CYS A 29 7.150 -4.009 -2.580 1.00 0.00 C ATOM 454 O CYS A 29 7.898 -4.980 -2.510 1.00 0.00 O ATOM 455 CB CYS A 29 8.137 -2.195 -1.188 1.00 0.00 C ATOM 456 SG CYS A 29 8.415 -0.990 -2.503 1.00 0.00 S ATOM 0 H CYS A 29 7.719 -4.102 0.295 1.00 0.00 H new ATOM 0 HA CYS A 29 6.030 -2.538 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 29 8.015 -1.655 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 29 9.033 -2.808 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 29 8.746 0.154 -1.981 1.00 0.00 H new ATOM 461 N PRO A 30 6.518 -3.686 -3.712 1.00 0.00 N ATOM 462 CA PRO A 30 6.669 -4.468 -4.929 1.00 0.00 C ATOM 463 C PRO A 30 7.951 -4.085 -5.647 1.00 0.00 C ATOM 464 O PRO A 30 8.358 -4.713 -6.621 1.00 0.00 O ATOM 465 CB PRO A 30 5.441 -4.066 -5.744 1.00 0.00 C ATOM 466 CG PRO A 30 5.166 -2.657 -5.340 1.00 0.00 C ATOM 467 CD PRO A 30 5.634 -2.518 -3.913 1.00 0.00 C ATOM 0 HA PRO A 30 6.734 -5.542 -4.756 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.634 -4.141 -6.814 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.592 -4.714 -5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.692 -1.958 -5.990 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.103 -2.431 -5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.169 -1.581 -3.758 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.796 -2.526 -3.215 1.00 0.00 H new ATOM 475 N ARG A 31 8.582 -3.035 -5.135 1.00 0.00 N ATOM 476 CA ARG A 31 9.765 -2.480 -5.745 1.00 0.00 C ATOM 477 C ARG A 31 11.031 -2.866 -4.979 1.00 0.00 C ATOM 478 O ARG A 31 12.046 -3.197 -5.588 1.00 0.00 O ATOM 479 CB ARG A 31 9.626 -0.963 -5.814 1.00 0.00 C ATOM 480 CG ARG A 31 8.211 -0.506 -6.127 1.00 0.00 C ATOM 481 CD ARG A 31 8.191 0.862 -6.769 1.00 0.00 C ATOM 482 NE ARG A 31 6.866 1.213 -7.282 1.00 0.00 N ATOM 483 CZ ARG A 31 6.625 2.265 -8.063 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.615 3.081 -8.405 1.00 0.00 N ATOM 485 NH2 ARG A 31 5.395 2.501 -8.499 1.00 0.00 N ATOM 0 H ARG A 31 8.282 -2.552 -4.288 1.00 0.00 H new ATOM 0 HA ARG A 31 9.861 -2.889 -6.751 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.938 -0.532 -4.863 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.303 -0.577 -6.576 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.735 -1.227 -6.792 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.625 -0.485 -5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.506 1.608 -6.040 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.913 0.889 -7.585 1.00 0.00 H new ATOM 0 HE ARG A 31 6.080 0.616 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.562 2.903 -8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.429 3.886 -9.003 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.632 1.877 -8.236 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.212 3.307 -9.097 1.00 0.00 H new ATOM 499 N CYS A 32 10.987 -2.832 -3.645 1.00 0.00 N ATOM 500 CA CYS A 32 12.193 -3.140 -2.873 1.00 0.00 C ATOM 501 C CYS A 32 11.963 -4.228 -1.819 1.00 0.00 C ATOM 502 O CYS A 32 12.912 -4.699 -1.189 1.00 0.00 O ATOM 503 CB CYS A 32 12.767 -1.875 -2.221 1.00 0.00 C ATOM 504 SG CYS A 32 11.735 -1.159 -0.922 1.00 0.00 S ATOM 0 H CYS A 32 10.161 -2.603 -3.092 1.00 0.00 H new ATOM 0 HA CYS A 32 12.920 -3.534 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.744 -2.111 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.926 -1.124 -2.995 1.00 0.00 H new ATOM 0 HG CYS A 32 10.524 -1.000 -1.368 1.00 0.00 H new ATOM 509 N GLU A 33 10.692 -4.613 -1.629 1.00 0.00 N ATOM 510 CA GLU A 33 10.318 -5.701 -0.714 1.00 0.00 C ATOM 511 C GLU A 33 10.825 -5.443 0.700 1.00 0.00 C ATOM 512 O GLU A 33 11.296 -6.351 1.379 1.00 0.00 O ATOM 513 CB GLU A 33 10.854 -7.035 -1.230 1.00 0.00 C ATOM 514 CG GLU A 33 10.291 -7.431 -2.582 1.00 0.00 C ATOM 515 CD GLU A 33 10.871 -8.732 -3.090 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.845 -9.731 -2.342 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.357 -8.764 -4.239 1.00 0.00 O ATOM 0 H GLU A 33 9.899 -4.181 -2.103 1.00 0.00 H new ATOM 0 HA GLU A 33 9.229 -5.743 -0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.940 -6.978 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.622 -7.816 -0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.207 -7.524 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.495 -6.640 -3.303 1.00 0.00 H new ATOM 524 N SER A 34 10.694 -4.207 1.140 1.00 0.00 N ATOM 525 CA SER A 34 11.232 -3.790 2.426 1.00 0.00 C ATOM 526 C SER A 34 10.174 -3.880 3.523 1.00 0.00 C ATOM 527 O SER A 34 10.358 -4.573 4.521 1.00 0.00 O ATOM 528 CB SER A 34 11.773 -2.359 2.311 1.00 0.00 C ATOM 529 OG SER A 34 12.123 -1.826 3.577 1.00 0.00 O ATOM 0 H SER A 34 10.217 -3.468 0.624 1.00 0.00 H new ATOM 0 HA SER A 34 12.045 -4.462 2.701 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.647 -2.352 1.659 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.022 -1.723 1.844 1.00 0.00 H new ATOM 0 HG SER A 34 12.465 -0.914 3.465 1.00 0.00 H new ATOM 535 N GLY A 35 9.061 -3.188 3.324 1.00 0.00 N ATOM 536 CA GLY A 35 8.011 -3.174 4.314 1.00 0.00 C ATOM 537 C GLY A 35 7.735 -1.775 4.814 1.00 0.00 C ATOM 538 O GLY A 35 6.631 -1.473 5.261 1.00 0.00 O ATOM 0 H GLY A 35 8.869 -2.634 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.101 -3.594 3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.292 -3.811 5.152 1.00 0.00 H new ATOM 542 N PHE A 36 8.752 -0.923 4.731 1.00 0.00 N ATOM 543 CA PHE A 36 8.628 0.482 5.099 1.00 0.00 C ATOM 544 C PHE A 36 7.723 1.229 4.126 1.00 0.00 C ATOM 545 O PHE A 36 8.194 1.827 3.156 1.00 0.00 O ATOM 546 CB PHE A 36 10.006 1.140 5.137 1.00 0.00 C ATOM 547 CG PHE A 36 10.766 0.859 6.396 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.469 -0.324 6.559 1.00 0.00 C ATOM 549 CD2 PHE A 36 10.766 1.783 7.422 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.162 -0.576 7.728 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.454 1.538 8.593 1.00 0.00 C ATOM 552 CZ PHE A 36 12.154 0.357 8.747 1.00 0.00 C ATOM 0 H PHE A 36 9.683 -1.187 4.408 1.00 0.00 H new ATOM 0 HA PHE A 36 8.177 0.531 6.090 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.590 0.793 4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.889 2.218 5.025 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.475 -1.056 5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.221 2.708 7.307 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.709 -1.500 7.845 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.445 2.269 9.388 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.694 0.163 9.662 1.00 0.00 H new ATOM 562 N ILE A 37 6.425 1.172 4.380 1.00 0.00 N ATOM 563 CA ILE A 37 5.443 1.827 3.536 1.00 0.00 C ATOM 564 C ILE A 37 4.391 2.530 4.381 1.00 0.00 C ATOM 565 O ILE A 37 4.133 2.138 5.522 1.00 0.00 O ATOM 566 CB ILE A 37 4.755 0.822 2.587 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.089 -0.315 3.382 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.761 0.283 1.582 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.622 -1.476 2.526 1.00 0.00 C ATOM 0 H ILE A 37 6.026 0.672 5.174 1.00 0.00 H new ATOM 0 HA ILE A 37 5.973 2.565 2.934 1.00 0.00 H new ATOM 0 HB ILE A 37 3.968 1.338 2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.794 -0.686 4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.235 0.088 3.926 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.267 -0.425 0.917 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.168 1.108 0.997 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.570 -0.220 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.164 -2.235 3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.891 -1.121 1.799 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.475 -1.908 2.002 1.00 0.00 H new ATOM 581 N GLU A 38 3.799 3.570 3.823 1.00 0.00 N ATOM 582 CA GLU A 38 2.780 4.330 4.521 1.00 0.00 C ATOM 583 C GLU A 38 1.428 4.176 3.852 1.00 0.00 C ATOM 584 O GLU A 38 1.293 4.378 2.648 1.00 0.00 O ATOM 585 CB GLU A 38 3.146 5.809 4.585 1.00 0.00 C ATOM 586 CG GLU A 38 4.217 6.130 5.605 1.00 0.00 C ATOM 587 CD GLU A 38 4.258 7.603 5.943 1.00 0.00 C ATOM 588 OE1 GLU A 38 4.888 8.375 5.192 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.666 7.996 6.968 1.00 0.00 O ATOM 0 H GLU A 38 4.008 3.908 2.884 1.00 0.00 H new ATOM 0 HA GLU A 38 2.721 3.934 5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.486 6.132 3.601 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.251 6.385 4.818 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.036 5.555 6.513 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.188 5.820 5.220 1.00 0.00 H new ATOM 596 N GLU A 39 0.437 3.809 4.642 1.00 0.00 N ATOM 597 CA GLU A 39 -0.923 3.686 4.160 1.00 0.00 C ATOM 598 C GLU A 39 -1.527 5.081 4.064 1.00 0.00 C ATOM 599 O GLU A 39 -1.703 5.766 5.075 1.00 0.00 O ATOM 600 CB GLU A 39 -1.717 2.774 5.102 1.00 0.00 C ATOM 601 CG GLU A 39 -3.026 2.243 4.528 1.00 0.00 C ATOM 602 CD GLU A 39 -4.175 3.224 4.618 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.620 3.519 5.744 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.654 3.688 3.563 1.00 0.00 O ATOM 0 H GLU A 39 0.552 3.589 5.631 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.951 3.232 3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.089 1.928 5.380 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.935 3.323 6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.871 1.974 3.483 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.299 1.329 5.055 1.00 0.00 H new ATOM 611 N LEU A 40 -1.791 5.509 2.842 1.00 0.00 N ATOM 612 CA LEU A 40 -2.200 6.882 2.580 1.00 0.00 C ATOM 613 C LEU A 40 -3.693 7.078 2.821 1.00 0.00 C ATOM 614 O LEU A 40 -4.473 7.009 1.851 1.00 0.00 O ATOM 615 CB LEU A 40 -1.843 7.264 1.143 1.00 0.00 C ATOM 616 CG LEU A 40 -0.351 7.194 0.799 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.129 7.473 -0.674 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.438 8.177 1.647 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.082 7.314 3.984 1.00 0.00 O ATOM 0 H LEU A 40 -1.730 4.923 2.009 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.665 7.532 3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.387 6.607 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.195 8.278 0.956 1.00 0.00 H new ATOM 0 HG LEU A 40 0.003 6.186 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.936 7.419 -0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.663 6.732 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.500 8.469 -0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.495 8.113 1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.079 9.189 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.307 7.935 2.702 1.00 0.00 H new