USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=10 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 -147:sc= -0.587! USER MOD Set 1.2: A 16 CYS SG : rot 129:sc= -1.01! USER MOD Set 1.3: A 29 CYS SG : rot 138:sc= 0.755 USER MOD Set 1.4: A 32 CYS SG : rot -54:sc= -1.08 USER MOD Set 2.1: A 15 CYS SG : rot 11:sc= -1.75! USER MOD Set 2.2: A 34 SER OG : rot -149:sc= 1.44 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -0.109 K(o=-0.11,f=-0.61) USER MOD Single : A 17 SER OG : rot 16:sc= 0.806 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 -3.375 2.175 -1.677 1.00 0.00 N ATOM 138 CA ARG A 10 -2.420 3.244 -1.901 1.00 0.00 C ATOM 139 C ARG A 10 -1.465 3.369 -0.720 1.00 0.00 C ATOM 140 O ARG A 10 -1.851 3.765 0.383 1.00 0.00 O ATOM 141 CB ARG A 10 -3.148 4.568 -2.145 1.00 0.00 C ATOM 142 CG ARG A 10 -4.170 4.908 -1.077 1.00 0.00 C ATOM 143 CD ARG A 10 -4.561 6.369 -1.140 1.00 0.00 C ATOM 144 NE ARG A 10 -5.763 6.586 -1.945 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.039 7.722 -2.586 1.00 0.00 C ATOM 146 NH1 ARG A 10 -5.199 8.749 -2.526 1.00 0.00 N ATOM 147 NH2 ARG A 10 -7.165 7.830 -3.282 1.00 0.00 N ATOM 0 HA ARG A 10 -1.835 3.002 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.413 5.371 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.648 4.525 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.056 4.286 -1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.761 4.680 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.730 6.742 -0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.737 6.946 -1.559 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.432 5.820 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.336 8.672 -1.987 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.416 9.615 -3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.815 7.045 -3.325 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.379 8.698 -3.774 1.00 0.00 H new ATOM 161 N TYR A 11 -0.225 2.998 -0.947 1.00 0.00 N ATOM 162 CA TYR A 11 0.804 3.121 0.064 1.00 0.00 C ATOM 163 C TYR A 11 1.925 4.002 -0.437 1.00 0.00 C ATOM 164 O TYR A 11 2.030 4.263 -1.628 1.00 0.00 O ATOM 165 CB TYR A 11 1.367 1.757 0.444 1.00 0.00 C ATOM 166 CG TYR A 11 0.573 1.032 1.506 1.00 0.00 C ATOM 167 CD1 TYR A 11 -0.708 0.554 1.259 1.00 0.00 C ATOM 168 CD2 TYR A 11 1.126 0.807 2.756 1.00 0.00 C ATOM 169 CE1 TYR A 11 -1.411 -0.130 2.234 1.00 0.00 C ATOM 170 CE2 TYR A 11 0.435 0.132 3.734 1.00 0.00 C ATOM 171 CZ TYR A 11 -0.834 -0.339 3.470 1.00 0.00 C ATOM 172 OH TYR A 11 -1.528 -1.023 4.442 1.00 0.00 O ATOM 0 H TYR A 11 0.098 2.605 -1.831 1.00 0.00 H new ATOM 0 HA TYR A 11 0.351 3.571 0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.412 1.134 -0.449 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.391 1.884 0.796 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.161 0.719 0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.121 1.170 2.967 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.405 -0.498 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.883 -0.029 4.703 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.981 -1.085 5.252 1.00 0.00 H new ATOM 182 N PHE A 12 2.753 4.464 0.472 1.00 0.00 N ATOM 183 CA PHE A 12 3.904 5.254 0.103 1.00 0.00 C ATOM 184 C PHE A 12 5.152 4.673 0.742 1.00 0.00 C ATOM 185 O PHE A 12 5.331 4.738 1.957 1.00 0.00 O ATOM 186 CB PHE A 12 3.699 6.703 0.524 1.00 0.00 C ATOM 187 CG PHE A 12 4.547 7.666 -0.241 1.00 0.00 C ATOM 188 CD1 PHE A 12 4.090 8.190 -1.436 1.00 0.00 C ATOM 189 CD2 PHE A 12 5.794 8.040 0.224 1.00 0.00 C ATOM 190 CE1 PHE A 12 4.864 9.076 -2.158 1.00 0.00 C ATOM 191 CE2 PHE A 12 6.575 8.925 -0.493 1.00 0.00 C ATOM 192 CZ PHE A 12 6.108 9.444 -1.685 1.00 0.00 C ATOM 0 H PHE A 12 2.650 4.306 1.474 1.00 0.00 H new ATOM 0 HA PHE A 12 4.028 5.229 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.650 6.968 0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.920 6.800 1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.118 7.903 -1.808 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.161 7.637 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.498 9.480 -3.090 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.548 9.211 -0.123 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.716 10.138 -2.247 1.00 0.00 H new ATOM 202 N CYS A 13 6.000 4.085 -0.079 1.00 0.00 N ATOM 203 CA CYS A 13 7.198 3.428 0.408 1.00 0.00 C ATOM 204 C CYS A 13 8.242 4.452 0.827 1.00 0.00 C ATOM 205 O CYS A 13 8.589 5.344 0.061 1.00 0.00 O ATOM 206 CB CYS A 13 7.769 2.497 -0.665 1.00 0.00 C ATOM 207 SG CYS A 13 9.395 1.823 -0.253 1.00 0.00 S ATOM 0 H CYS A 13 5.881 4.049 -1.091 1.00 0.00 H new ATOM 0 HA CYS A 13 6.930 2.834 1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.074 1.673 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.839 3.042 -1.606 1.00 0.00 H new ATOM 0 HG CYS A 13 10.092 1.677 -1.340 1.00 0.00 H new ATOM 212 N HIS A 14 8.739 4.302 2.048 1.00 0.00 N ATOM 213 CA HIS A 14 9.786 5.171 2.580 1.00 0.00 C ATOM 214 C HIS A 14 11.115 4.887 1.894 1.00 0.00 C ATOM 215 O HIS A 14 11.968 5.762 1.764 1.00 0.00 O ATOM 216 CB HIS A 14 9.937 4.963 4.090 1.00 0.00 C ATOM 217 CG HIS A 14 9.030 5.815 4.920 1.00 0.00 C ATOM 218 ND1 HIS A 14 9.458 6.484 6.044 1.00 0.00 N ATOM 219 CD2 HIS A 14 7.715 6.103 4.792 1.00 0.00 C ATOM 220 CE1 HIS A 14 8.449 7.145 6.571 1.00 0.00 C ATOM 221 NE2 HIS A 14 7.379 6.935 5.830 1.00 0.00 N ATOM 0 H HIS A 14 8.431 3.578 2.697 1.00 0.00 H new ATOM 0 HA HIS A 14 9.499 6.205 2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.746 3.915 4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 14 10.969 5.169 4.372 1.00 0.00 H new ATOM 0 HD1 HIS A 14 10.409 6.470 6.412 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.053 5.745 4.017 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.491 7.756 7.460 1.00 0.00 H new ATOM 230 N CYS A 15 11.263 3.653 1.445 1.00 0.00 N ATOM 231 CA CYS A 15 12.501 3.190 0.840 1.00 0.00 C ATOM 232 C CYS A 15 12.620 3.650 -0.614 1.00 0.00 C ATOM 233 O CYS A 15 13.715 3.910 -1.103 1.00 0.00 O ATOM 234 CB CYS A 15 12.549 1.665 0.939 1.00 0.00 C ATOM 235 SG CYS A 15 12.387 1.059 2.634 1.00 0.00 S ATOM 0 H CYS A 15 10.531 2.945 1.489 1.00 0.00 H new ATOM 0 HA CYS A 15 13.347 3.621 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.750 1.242 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 15 13.491 1.309 0.521 1.00 0.00 H new ATOM 0 HG CYS A 15 12.031 2.037 3.412 1.00 0.00 H new ATOM 241 N CYS A 16 11.486 3.759 -1.298 1.00 0.00 N ATOM 242 CA CYS A 16 11.476 4.192 -2.697 1.00 0.00 C ATOM 243 C CYS A 16 11.001 5.637 -2.835 1.00 0.00 C ATOM 244 O CYS A 16 11.159 6.257 -3.883 1.00 0.00 O ATOM 245 CB CYS A 16 10.568 3.298 -3.538 1.00 0.00 C ATOM 246 SG CYS A 16 11.068 1.564 -3.624 1.00 0.00 S ATOM 0 H CYS A 16 10.564 3.555 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 16 12.503 4.118 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.557 3.349 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.526 3.699 -4.551 1.00 0.00 H new ATOM 0 HG CYS A 16 10.056 0.805 -3.326 1.00 0.00 H new ATOM 251 N SER A 17 10.412 6.146 -1.756 1.00 0.00 N ATOM 252 CA SER A 17 9.773 7.468 -1.713 1.00 0.00 C ATOM 253 C SER A 17 8.764 7.644 -2.852 1.00 0.00 C ATOM 254 O SER A 17 8.688 8.702 -3.480 1.00 0.00 O ATOM 255 CB SER A 17 10.809 8.607 -1.696 1.00 0.00 C ATOM 256 OG SER A 17 11.710 8.540 -2.793 1.00 0.00 O ATOM 0 H SER A 17 10.362 5.646 -0.868 1.00 0.00 H new ATOM 0 HA SER A 17 9.220 7.524 -0.775 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.290 9.566 -1.714 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.373 8.567 -0.764 1.00 0.00 H new ATOM 0 HG SER A 17 11.351 7.935 -3.475 1.00 0.00 H new ATOM 262 N VAL A 18 7.977 6.598 -3.094 1.00 0.00 N ATOM 263 CA VAL A 18 6.956 6.618 -4.139 1.00 0.00 C ATOM 264 C VAL A 18 5.696 5.906 -3.669 1.00 0.00 C ATOM 265 O VAL A 18 5.719 5.157 -2.686 1.00 0.00 O ATOM 266 CB VAL A 18 7.437 5.945 -5.447 1.00 0.00 C ATOM 267 CG1 VAL A 18 8.664 6.641 -6.008 1.00 0.00 C ATOM 268 CG2 VAL A 18 7.721 4.473 -5.221 1.00 0.00 C ATOM 0 H VAL A 18 8.028 5.720 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 18 6.748 7.668 -4.344 1.00 0.00 H new ATOM 0 HB VAL A 18 6.635 6.036 -6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.976 6.144 -6.926 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.425 7.683 -6.222 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.473 6.597 -5.279 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.058 4.020 -6.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.497 4.364 -4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.812 3.975 -4.883 1.00 0.00 H new ATOM 278 N GLU A 19 4.610 6.137 -4.388 1.00 0.00 N ATOM 279 CA GLU A 19 3.320 5.557 -4.055 1.00 0.00 C ATOM 280 C GLU A 19 3.182 4.191 -4.721 1.00 0.00 C ATOM 281 O GLU A 19 3.430 4.044 -5.919 1.00 0.00 O ATOM 282 CB GLU A 19 2.201 6.511 -4.489 1.00 0.00 C ATOM 283 CG GLU A 19 0.806 6.091 -4.050 1.00 0.00 C ATOM 284 CD GLU A 19 0.099 5.224 -5.074 1.00 0.00 C ATOM 285 OE1 GLU A 19 -0.149 5.707 -6.199 1.00 0.00 O ATOM 286 OE2 GLU A 19 -0.205 4.056 -4.766 1.00 0.00 O ATOM 0 H GLU A 19 4.598 6.731 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 19 3.243 5.414 -2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.411 7.503 -4.088 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.215 6.597 -5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.876 5.547 -3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.207 6.982 -3.860 1.00 0.00 H new ATOM 293 N ILE A 20 2.792 3.200 -3.935 1.00 0.00 N ATOM 294 CA ILE A 20 2.782 1.810 -4.372 1.00 0.00 C ATOM 295 C ILE A 20 1.513 1.096 -3.939 1.00 0.00 C ATOM 296 O ILE A 20 0.750 1.589 -3.108 1.00 0.00 O ATOM 297 CB ILE A 20 3.972 1.027 -3.774 1.00 0.00 C ATOM 298 CG1 ILE A 20 3.977 1.177 -2.252 1.00 0.00 C ATOM 299 CG2 ILE A 20 5.289 1.499 -4.368 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.160 -0.125 -1.509 1.00 0.00 C ATOM 0 H ILE A 20 2.473 3.335 -2.976 1.00 0.00 H new ATOM 0 HA ILE A 20 2.847 1.836 -5.460 1.00 0.00 H new ATOM 0 HB ILE A 20 3.857 -0.028 -4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.776 1.862 -1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.038 1.634 -1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.110 0.931 -3.930 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.277 1.346 -5.447 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.426 2.559 -4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.153 0.064 -0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.348 -0.806 -1.763 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.112 -0.574 -1.791 1.00 0.00 H new ATOM 312 N VAL A 21 1.308 -0.074 -4.515 1.00 0.00 N ATOM 313 CA VAL A 21 0.280 -0.993 -4.066 1.00 0.00 C ATOM 314 C VAL A 21 0.954 -2.279 -3.560 1.00 0.00 C ATOM 315 O VAL A 21 1.458 -3.090 -4.344 1.00 0.00 O ATOM 316 CB VAL A 21 -0.740 -1.291 -5.189 1.00 0.00 C ATOM 317 CG1 VAL A 21 -0.031 -1.609 -6.493 1.00 0.00 C ATOM 318 CG2 VAL A 21 -1.679 -2.418 -4.788 1.00 0.00 C ATOM 0 H VAL A 21 1.851 -0.414 -5.309 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.282 -0.537 -3.251 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.342 -0.396 -5.344 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.769 -1.815 -7.268 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.580 -0.758 -6.792 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.606 -2.483 -6.357 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.386 -2.607 -5.596 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.101 -3.321 -4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.224 -2.134 -3.888 1.00 0.00 H new ATOM 328 N PRO A 22 0.997 -2.452 -2.229 1.00 0.00 N ATOM 329 CA PRO A 22 1.785 -3.504 -1.571 1.00 0.00 C ATOM 330 C PRO A 22 1.336 -4.913 -1.906 1.00 0.00 C ATOM 331 O PRO A 22 0.177 -5.154 -2.245 1.00 0.00 O ATOM 332 CB PRO A 22 1.551 -3.259 -0.077 1.00 0.00 C ATOM 333 CG PRO A 22 1.035 -1.875 0.014 1.00 0.00 C ATOM 334 CD PRO A 22 0.269 -1.638 -1.250 1.00 0.00 C ATOM 0 HA PRO A 22 2.824 -3.447 -1.895 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.836 -3.973 0.332 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.475 -3.373 0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.394 -1.754 0.887 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.851 -1.160 0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.771 -1.951 -1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.261 -0.584 -1.527 1.00 0.00 H new ATOM 342 N ARG A 23 2.273 -5.843 -1.795 1.00 0.00 N ATOM 343 CA ARG A 23 1.949 -7.254 -1.834 1.00 0.00 C ATOM 344 C ARG A 23 1.328 -7.612 -0.498 1.00 0.00 C ATOM 345 O ARG A 23 2.037 -7.813 0.482 1.00 0.00 O ATOM 346 CB ARG A 23 3.215 -8.078 -2.085 1.00 0.00 C ATOM 347 CG ARG A 23 3.894 -7.747 -3.404 1.00 0.00 C ATOM 348 CD ARG A 23 5.170 -8.544 -3.603 1.00 0.00 C ATOM 349 NE ARG A 23 5.836 -8.194 -4.855 1.00 0.00 N ATOM 350 CZ ARG A 23 7.053 -8.611 -5.200 1.00 0.00 C ATOM 351 NH1 ARG A 23 7.736 -9.414 -4.393 1.00 0.00 N ATOM 352 NH2 ARG A 23 7.579 -8.232 -6.360 1.00 0.00 N ATOM 0 H ARG A 23 3.266 -5.641 -1.677 1.00 0.00 H new ATOM 0 HA ARG A 23 1.252 -7.472 -2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.918 -7.909 -1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.960 -9.138 -2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.208 -7.950 -4.226 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.123 -6.682 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.846 -8.362 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.938 -9.609 -3.600 1.00 0.00 H new ATOM 0 HE ARG A 23 5.336 -7.591 -5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.329 -9.713 -3.507 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.668 -9.732 -4.659 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.051 -7.623 -6.985 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.511 -8.550 -6.626 1.00 0.00 H new ATOM 366 N LEU A 24 0.005 -7.688 -0.472 1.00 0.00 N ATOM 367 CA LEU A 24 -0.754 -7.674 0.777 1.00 0.00 C ATOM 368 C LEU A 24 -0.353 -8.782 1.764 1.00 0.00 C ATOM 369 O LEU A 24 -0.132 -8.484 2.938 1.00 0.00 O ATOM 370 CB LEU A 24 -2.253 -7.710 0.487 1.00 0.00 C ATOM 371 CG LEU A 24 -3.073 -6.652 1.230 1.00 0.00 C ATOM 372 CD1 LEU A 24 -3.157 -6.975 2.714 1.00 0.00 C ATOM 373 CD2 LEU A 24 -2.474 -5.267 1.024 1.00 0.00 C ATOM 0 H LEU A 24 -0.573 -7.761 -1.309 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.504 -6.738 1.276 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.405 -7.582 -0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.636 -8.697 0.748 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.083 -6.659 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.744 -6.209 3.220 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.634 -7.946 2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.153 -7.002 3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.071 -4.529 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.452 -5.252 1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.469 -5.027 -0.039 1.00 0.00 H new ATOM 385 N PRO A 25 -0.243 -10.060 1.334 1.00 0.00 N ATOM 386 CA PRO A 25 0.149 -11.160 2.233 1.00 0.00 C ATOM 387 C PRO A 25 1.478 -10.907 2.949 1.00 0.00 C ATOM 388 O PRO A 25 1.723 -11.447 4.027 1.00 0.00 O ATOM 389 CB PRO A 25 0.277 -12.354 1.288 1.00 0.00 C ATOM 390 CG PRO A 25 -0.645 -12.039 0.173 1.00 0.00 C ATOM 391 CD PRO A 25 -0.517 -10.560 -0.028 1.00 0.00 C ATOM 0 HA PRO A 25 -0.575 -11.298 3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.301 -12.474 0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.001 -13.285 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.373 -12.585 -0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.670 -12.317 0.418 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.291 -10.315 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.429 -10.129 -0.440 1.00 0.00 H new ATOM 399 N ASP A 26 2.329 -10.082 2.351 1.00 0.00 N ATOM 400 CA ASP A 26 3.637 -9.794 2.926 1.00 0.00 C ATOM 401 C ASP A 26 3.714 -8.364 3.447 1.00 0.00 C ATOM 402 O ASP A 26 4.599 -8.024 4.232 1.00 0.00 O ATOM 403 CB ASP A 26 4.742 -10.020 1.892 1.00 0.00 C ATOM 404 CG ASP A 26 4.883 -11.473 1.494 1.00 0.00 C ATOM 405 OD1 ASP A 26 5.301 -12.288 2.343 1.00 0.00 O ATOM 406 OD2 ASP A 26 4.590 -11.804 0.326 1.00 0.00 O ATOM 0 H ASP A 26 2.138 -9.602 1.471 1.00 0.00 H new ATOM 0 HA ASP A 26 3.780 -10.476 3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.531 -9.424 1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.690 -9.665 2.296 1.00 0.00 H new ATOM 411 N TYR A 27 2.769 -7.542 2.992 1.00 0.00 N ATOM 412 CA TYR A 27 2.719 -6.117 3.318 1.00 0.00 C ATOM 413 C TYR A 27 4.022 -5.411 2.959 1.00 0.00 C ATOM 414 O TYR A 27 4.487 -4.539 3.694 1.00 0.00 O ATOM 415 CB TYR A 27 2.388 -5.893 4.795 1.00 0.00 C ATOM 416 CG TYR A 27 0.927 -5.602 5.054 1.00 0.00 C ATOM 417 CD1 TYR A 27 0.268 -4.598 4.354 1.00 0.00 C ATOM 418 CD2 TYR A 27 0.208 -6.320 6.001 1.00 0.00 C ATOM 419 CE1 TYR A 27 -1.064 -4.318 4.590 1.00 0.00 C ATOM 420 CE2 TYR A 27 -1.124 -6.045 6.245 1.00 0.00 C ATOM 421 CZ TYR A 27 -1.755 -5.042 5.537 1.00 0.00 C ATOM 422 OH TYR A 27 -3.084 -4.763 5.779 1.00 0.00 O ATOM 0 H TYR A 27 2.011 -7.848 2.382 1.00 0.00 H new ATOM 0 HA TYR A 27 1.920 -5.684 2.716 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.679 -6.778 5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.987 -5.063 5.170 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.807 -4.027 3.613 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.698 -7.106 6.556 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.561 -3.536 4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.668 -6.612 6.986 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.423 -5.364 6.475 1.00 0.00 H new ATOM 432 N ILE A 28 4.605 -5.774 1.821 1.00 0.00 N ATOM 433 CA ILE A 28 5.853 -5.168 1.399 1.00 0.00 C ATOM 434 C ILE A 28 5.691 -4.361 0.121 1.00 0.00 C ATOM 435 O ILE A 28 4.601 -4.244 -0.437 1.00 0.00 O ATOM 436 CB ILE A 28 6.965 -6.211 1.172 1.00 0.00 C ATOM 437 CG1 ILE A 28 6.489 -7.311 0.218 1.00 0.00 C ATOM 438 CG2 ILE A 28 7.422 -6.799 2.497 1.00 0.00 C ATOM 439 CD1 ILE A 28 7.551 -8.338 -0.110 1.00 0.00 C ATOM 0 H ILE A 28 4.234 -6.478 1.183 1.00 0.00 H new ATOM 0 HA ILE A 28 6.141 -4.507 2.216 1.00 0.00 H new ATOM 0 HB ILE A 28 7.817 -5.712 0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.632 -7.818 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.143 -6.851 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.207 -7.533 2.318 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.808 -6.003 3.134 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.579 -7.282 2.991 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.139 -9.083 -0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.400 -7.845 -0.584 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.880 -8.826 0.807 1.00 0.00 H new ATOM 451 N CYS A 29 6.810 -3.842 -0.335 1.00 0.00 N ATOM 452 CA CYS A 29 6.880 -3.011 -1.517 1.00 0.00 C ATOM 453 C CYS A 29 7.084 -3.888 -2.739 1.00 0.00 C ATOM 454 O CYS A 29 7.793 -4.885 -2.671 1.00 0.00 O ATOM 455 CB CYS A 29 8.074 -2.083 -1.348 1.00 0.00 C ATOM 456 SG CYS A 29 8.317 -0.834 -2.622 1.00 0.00 S ATOM 0 H CYS A 29 7.714 -3.989 0.114 1.00 0.00 H new ATOM 0 HA CYS A 29 5.961 -2.439 -1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.977 -1.575 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.975 -2.694 -1.295 1.00 0.00 H new ATOM 0 HG CYS A 29 8.655 0.292 -2.067 1.00 0.00 H new ATOM 461 N PRO A 30 6.478 -3.531 -3.873 1.00 0.00 N ATOM 462 CA PRO A 30 6.662 -4.276 -5.107 1.00 0.00 C ATOM 463 C PRO A 30 7.957 -3.873 -5.798 1.00 0.00 C ATOM 464 O PRO A 30 8.422 -4.539 -6.719 1.00 0.00 O ATOM 465 CB PRO A 30 5.443 -3.876 -5.936 1.00 0.00 C ATOM 466 CG PRO A 30 5.088 -2.504 -5.470 1.00 0.00 C ATOM 467 CD PRO A 30 5.578 -2.374 -4.049 1.00 0.00 C ATOM 0 HA PRO A 30 6.739 -5.353 -4.954 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.672 -3.883 -7.002 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.617 -4.570 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.550 -1.750 -6.107 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.011 -2.347 -5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.104 -1.432 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.752 -2.399 -3.338 1.00 0.00 H new ATOM 475 N ARG A 31 8.535 -2.768 -5.336 1.00 0.00 N ATOM 476 CA ARG A 31 9.758 -2.250 -5.914 1.00 0.00 C ATOM 477 C ARG A 31 10.992 -2.716 -5.143 1.00 0.00 C ATOM 478 O ARG A 31 11.983 -3.111 -5.749 1.00 0.00 O ATOM 479 CB ARG A 31 9.712 -0.725 -5.943 1.00 0.00 C ATOM 480 CG ARG A 31 8.328 -0.171 -6.208 1.00 0.00 C ATOM 481 CD ARG A 31 8.382 1.136 -6.970 1.00 0.00 C ATOM 482 NE ARG A 31 8.947 0.972 -8.310 1.00 0.00 N ATOM 483 CZ ARG A 31 8.651 1.750 -9.354 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.779 2.743 -9.224 1.00 0.00 N ATOM 485 NH2 ARG A 31 9.226 1.528 -10.528 1.00 0.00 N ATOM 0 H ARG A 31 8.170 -2.216 -4.560 1.00 0.00 H new ATOM 0 HA ARG A 31 9.835 -2.637 -6.930 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.073 -0.340 -4.990 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.394 -0.363 -6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.748 -0.899 -6.775 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.810 -0.019 -5.261 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.377 1.550 -7.050 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.980 1.856 -6.411 1.00 0.00 H new ATOM 0 HE ARG A 31 9.612 0.212 -8.456 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.332 2.914 -8.323 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.556 3.334 -10.025 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.893 0.764 -10.633 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.001 2.121 -11.326 1.00 0.00 H new ATOM 499 N CYS A 32 10.943 -2.671 -3.809 1.00 0.00 N ATOM 500 CA CYS A 32 12.132 -3.003 -3.024 1.00 0.00 C ATOM 501 C CYS A 32 11.883 -4.137 -2.024 1.00 0.00 C ATOM 502 O CYS A 32 12.823 -4.657 -1.418 1.00 0.00 O ATOM 503 CB CYS A 32 12.675 -1.761 -2.304 1.00 0.00 C ATOM 504 SG CYS A 32 11.599 -1.098 -1.007 1.00 0.00 S ATOM 0 H CYS A 32 10.119 -2.416 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 32 12.882 -3.360 -3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.641 -2.008 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.852 -0.980 -3.043 1.00 0.00 H new ATOM 0 HG CYS A 32 10.414 -0.879 -1.496 1.00 0.00 H new ATOM 509 N GLU A 33 10.606 -4.508 -1.856 1.00 0.00 N ATOM 510 CA GLU A 33 10.208 -5.603 -0.961 1.00 0.00 C ATOM 511 C GLU A 33 10.710 -5.375 0.459 1.00 0.00 C ATOM 512 O GLU A 33 11.078 -6.313 1.159 1.00 0.00 O ATOM 513 CB GLU A 33 10.723 -6.939 -1.492 1.00 0.00 C ATOM 514 CG GLU A 33 10.111 -7.336 -2.821 1.00 0.00 C ATOM 515 CD GLU A 33 10.716 -8.603 -3.380 1.00 0.00 C ATOM 516 OE1 GLU A 33 10.417 -9.694 -2.851 1.00 0.00 O ATOM 517 OE2 GLU A 33 11.498 -8.513 -4.348 1.00 0.00 O ATOM 0 H GLU A 33 9.824 -4.060 -2.334 1.00 0.00 H new ATOM 0 HA GLU A 33 9.119 -5.626 -0.932 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.806 -6.885 -1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.515 -7.718 -0.758 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.037 -7.474 -2.696 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.247 -6.525 -3.537 1.00 0.00 H new ATOM 524 N SER A 34 10.689 -4.126 0.883 1.00 0.00 N ATOM 525 CA SER A 34 11.252 -3.752 2.167 1.00 0.00 C ATOM 526 C SER A 34 10.211 -3.846 3.280 1.00 0.00 C ATOM 527 O SER A 34 10.407 -4.562 4.257 1.00 0.00 O ATOM 528 CB SER A 34 11.860 -2.346 2.083 1.00 0.00 C ATOM 529 OG SER A 34 12.156 -1.829 3.366 1.00 0.00 O ATOM 0 H SER A 34 10.287 -3.351 0.356 1.00 0.00 H new ATOM 0 HA SER A 34 12.046 -4.456 2.415 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.770 -2.378 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.166 -1.679 1.573 1.00 0.00 H new ATOM 0 HG SER A 34 12.065 -0.853 3.355 1.00 0.00 H new ATOM 535 N GLY A 35 9.099 -3.139 3.125 1.00 0.00 N ATOM 536 CA GLY A 35 8.059 -3.175 4.131 1.00 0.00 C ATOM 537 C GLY A 35 7.814 -1.816 4.743 1.00 0.00 C ATOM 538 O GLY A 35 6.769 -1.573 5.347 1.00 0.00 O ATOM 0 H GLY A 35 8.900 -2.543 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.135 -3.543 3.684 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.337 -3.880 4.914 1.00 0.00 H new ATOM 542 N PHE A 36 8.790 -0.933 4.592 1.00 0.00 N ATOM 543 CA PHE A 36 8.660 0.444 5.050 1.00 0.00 C ATOM 544 C PHE A 36 7.735 1.234 4.129 1.00 0.00 C ATOM 545 O PHE A 36 8.189 1.895 3.193 1.00 0.00 O ATOM 546 CB PHE A 36 10.031 1.113 5.111 1.00 0.00 C ATOM 547 CG PHE A 36 10.827 0.737 6.324 1.00 0.00 C ATOM 548 CD1 PHE A 36 11.367 -0.529 6.457 1.00 0.00 C ATOM 549 CD2 PHE A 36 11.023 1.657 7.335 1.00 0.00 C ATOM 550 CE1 PHE A 36 12.095 -0.871 7.579 1.00 0.00 C ATOM 551 CE2 PHE A 36 11.749 1.324 8.462 1.00 0.00 C ATOM 552 CZ PHE A 36 12.287 0.058 8.584 1.00 0.00 C ATOM 0 H PHE A 36 9.686 -1.146 4.153 1.00 0.00 H new ATOM 0 HA PHE A 36 8.226 0.432 6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.597 0.846 4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.900 2.195 5.094 1.00 0.00 H new ATOM 0 HD1 PHE A 36 11.218 -1.258 5.675 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.604 2.648 7.244 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.514 -1.862 7.671 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.896 2.052 9.246 1.00 0.00 H new ATOM 0 HZ PHE A 36 12.857 -0.206 9.463 1.00 0.00 H new ATOM 562 N ILE A 37 6.438 1.146 4.387 1.00 0.00 N ATOM 563 CA ILE A 37 5.440 1.798 3.550 1.00 0.00 C ATOM 564 C ILE A 37 4.390 2.507 4.396 1.00 0.00 C ATOM 565 O ILE A 37 4.147 2.133 5.544 1.00 0.00 O ATOM 566 CB ILE A 37 4.756 0.781 2.609 1.00 0.00 C ATOM 567 CG1 ILE A 37 4.124 -0.366 3.416 1.00 0.00 C ATOM 568 CG2 ILE A 37 5.759 0.253 1.590 1.00 0.00 C ATOM 569 CD1 ILE A 37 3.638 -1.525 2.567 1.00 0.00 C ATOM 0 H ILE A 37 6.050 0.626 5.174 1.00 0.00 H new ATOM 0 HA ILE A 37 5.959 2.542 2.945 1.00 0.00 H new ATOM 0 HB ILE A 37 3.955 1.285 2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.855 -0.737 4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.285 0.027 3.990 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.266 -0.463 0.932 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.147 1.082 0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.581 -0.238 2.110 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.206 -2.291 3.211 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.882 -1.171 1.867 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.477 -1.947 2.013 1.00 0.00 H new ATOM 581 N GLU A 38 3.776 3.532 3.826 1.00 0.00 N ATOM 582 CA GLU A 38 2.774 4.314 4.532 1.00 0.00 C ATOM 583 C GLU A 38 1.403 4.145 3.907 1.00 0.00 C ATOM 584 O GLU A 38 1.213 4.419 2.726 1.00 0.00 O ATOM 585 CB GLU A 38 3.158 5.787 4.549 1.00 0.00 C ATOM 586 CG GLU A 38 4.179 6.124 5.614 1.00 0.00 C ATOM 587 CD GLU A 38 3.668 5.853 7.015 1.00 0.00 C ATOM 588 OE1 GLU A 38 3.798 4.707 7.492 1.00 0.00 O ATOM 589 OE2 GLU A 38 3.143 6.785 7.649 1.00 0.00 O ATOM 0 H GLU A 38 3.956 3.843 2.871 1.00 0.00 H new ATOM 0 HA GLU A 38 2.731 3.946 5.557 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.556 6.063 3.573 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.263 6.388 4.710 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.084 5.542 5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.455 7.175 5.528 1.00 0.00 H new ATOM 596 N GLU A 39 0.459 3.675 4.703 1.00 0.00 N ATOM 597 CA GLU A 39 -0.914 3.520 4.257 1.00 0.00 C ATOM 598 C GLU A 39 -1.562 4.896 4.168 1.00 0.00 C ATOM 599 O GLU A 39 -1.785 5.557 5.184 1.00 0.00 O ATOM 600 CB GLU A 39 -1.661 2.594 5.231 1.00 0.00 C ATOM 601 CG GLU A 39 -2.981 2.037 4.710 1.00 0.00 C ATOM 602 CD GLU A 39 -4.110 3.044 4.709 1.00 0.00 C ATOM 603 OE1 GLU A 39 -4.612 3.378 5.800 1.00 0.00 O ATOM 604 OE2 GLU A 39 -4.517 3.482 3.621 1.00 0.00 O ATOM 0 H GLU A 39 0.621 3.392 5.670 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.953 3.063 3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.008 1.760 5.487 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.854 3.142 6.153 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -2.834 1.669 3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.270 1.182 5.321 1.00 0.00 H new ATOM 611 N LEU A 40 -1.821 5.331 2.943 1.00 0.00 N ATOM 612 CA LEU A 40 -2.314 6.677 2.690 1.00 0.00 C ATOM 613 C LEU A 40 -3.814 6.768 2.933 1.00 0.00 C ATOM 614 O LEU A 40 -4.590 6.476 1.999 1.00 0.00 O ATOM 615 CB LEU A 40 -1.992 7.092 1.256 1.00 0.00 C ATOM 616 CG LEU A 40 -0.512 7.054 0.872 1.00 0.00 C ATOM 617 CD1 LEU A 40 -0.329 7.480 -0.572 1.00 0.00 C ATOM 618 CD2 LEU A 40 0.313 7.934 1.799 1.00 0.00 C ATOM 619 OXT LEU A 40 -4.215 7.146 4.053 1.00 0.00 O ATOM 0 H LEU A 40 -1.697 4.766 2.103 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.816 7.355 3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.542 6.441 0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.364 8.104 1.098 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.159 6.028 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.730 7.448 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.882 6.804 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.703 8.496 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.362 7.890 1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.039 8.963 1.733 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.209 7.580 2.825 1.00 0.00 H new