USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 147:sc= -2.34! USER MOD Set 1.2: A 11 CYS SG : rot -110:sc= 0.0942 USER MOD Set 1.3: A 13 SER OG : rot 103:sc= 0.514 USER MOD Set 1.4: A 27 CYS SG : rot 60:sc= 1.22 USER MOD Set 1.5: A 30 CYS SG : rot -46:sc= 0.142 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0649 (180deg=-0.26) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.093 -8.356 -5.305 1.00 0.00 N ATOM 112 CA VAL A 7 1.414 -8.951 -5.379 1.00 0.00 C ATOM 113 C VAL A 7 2.482 -7.890 -5.625 1.00 0.00 C ATOM 114 O VAL A 7 2.228 -6.691 -5.533 1.00 0.00 O ATOM 115 CB VAL A 7 1.444 -10.113 -6.390 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.329 -11.126 -6.151 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.427 -9.623 -7.828 1.00 0.00 C ATOM 0 HA VAL A 7 1.655 -9.394 -4.413 1.00 0.00 H new ATOM 0 HB VAL A 7 2.391 -10.626 -6.224 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.397 -11.923 -6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.430 -11.549 -5.152 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.638 -10.630 -6.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.449 -10.478 -8.504 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.520 -9.044 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.299 -8.995 -8.009 1.00 0.00 H new ATOM 127 N CYS A 8 3.653 -8.359 -6.047 1.00 0.00 N ATOM 128 CA CYS A 8 4.695 -7.493 -6.564 1.00 0.00 C ATOM 129 C CYS A 8 4.752 -7.624 -8.110 1.00 0.00 C ATOM 130 O CYS A 8 5.469 -8.489 -8.643 1.00 0.00 O ATOM 131 CB CYS A 8 6.050 -7.813 -5.951 1.00 0.00 C ATOM 132 SG CYS A 8 7.335 -6.576 -6.261 1.00 0.00 S ATOM 0 H CYS A 8 3.901 -9.348 -6.038 1.00 0.00 H new ATOM 0 HA CYS A 8 4.454 -6.465 -6.292 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.928 -7.927 -4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.390 -8.774 -6.337 1.00 0.00 H new ATOM 0 HG CYS A 8 8.141 -6.523 -5.243 1.00 0.00 H new ATOM 137 N PRO A 9 4.366 -6.501 -8.763 1.00 0.00 N ATOM 138 CA PRO A 9 4.580 -6.306 -10.216 1.00 0.00 C ATOM 139 C PRO A 9 6.050 -6.175 -10.612 1.00 0.00 C ATOM 140 O PRO A 9 6.365 -6.006 -11.791 1.00 0.00 O ATOM 141 CB PRO A 9 3.751 -5.090 -10.619 1.00 0.00 C ATOM 142 CG PRO A 9 2.852 -4.728 -9.473 1.00 0.00 C ATOM 143 CD PRO A 9 3.401 -5.470 -8.264 1.00 0.00 C ATOM 0 HA PRO A 9 4.255 -7.195 -10.757 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.403 -4.253 -10.869 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.161 -5.311 -11.508 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.850 -3.651 -9.303 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.822 -5.021 -9.677 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.898 -4.778 -7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.593 -5.941 -7.705 1.00 0.00 H new ATOM 151 N ALA A 10 6.882 -5.947 -9.597 1.00 0.00 N ATOM 152 CA ALA A 10 8.297 -5.679 -9.812 1.00 0.00 C ATOM 153 C ALA A 10 9.066 -6.982 -9.991 1.00 0.00 C ATOM 154 O ALA A 10 9.418 -7.361 -11.107 1.00 0.00 O ATOM 155 CB ALA A 10 8.868 -4.842 -8.677 1.00 0.00 C ATOM 0 H ALA A 10 6.597 -5.943 -8.618 1.00 0.00 H new ATOM 0 HA ALA A 10 8.405 -5.101 -10.730 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.926 -4.655 -8.860 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.336 -3.892 -8.622 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.752 -5.378 -7.735 1.00 0.00 H new ATOM 161 N CYS A 11 9.270 -7.695 -8.881 1.00 0.00 N ATOM 162 CA CYS A 11 10.269 -8.760 -8.853 1.00 0.00 C ATOM 163 C CYS A 11 9.649 -10.125 -9.089 1.00 0.00 C ATOM 164 O CYS A 11 10.349 -11.145 -9.058 1.00 0.00 O ATOM 165 CB CYS A 11 11.179 -8.671 -7.650 1.00 0.00 C ATOM 166 SG CYS A 11 10.515 -9.123 -6.042 1.00 0.00 S ATOM 0 H CYS A 11 8.766 -7.557 -8.005 1.00 0.00 H new ATOM 0 HA CYS A 11 10.938 -8.608 -9.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.046 -9.304 -7.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.542 -7.645 -7.583 1.00 0.00 H new ATOM 0 HG CYS A 11 10.395 -8.057 -5.307 1.00 0.00 H new ATOM 171 N GLU A 12 8.322 -10.170 -9.146 1.00 0.00 N ATOM 172 CA GLU A 12 7.576 -11.416 -8.963 1.00 0.00 C ATOM 173 C GLU A 12 7.860 -12.001 -7.584 1.00 0.00 C ATOM 174 O GLU A 12 8.561 -12.998 -7.439 1.00 0.00 O ATOM 175 CB GLU A 12 7.936 -12.367 -10.090 1.00 0.00 C ATOM 176 CG GLU A 12 6.898 -12.538 -11.169 1.00 0.00 C ATOM 177 CD GLU A 12 6.914 -11.561 -12.311 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.774 -11.861 -13.168 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.295 -10.512 -12.317 1.00 0.00 O ATOM 0 H GLU A 12 7.735 -9.354 -9.319 1.00 0.00 H new ATOM 0 HA GLU A 12 6.502 -11.233 -9.006 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.858 -12.017 -10.553 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.148 -13.346 -9.659 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.006 -13.541 -11.583 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.915 -12.491 -10.700 1.00 0.00 H new ATOM 186 N SER A 13 7.370 -11.304 -6.559 1.00 0.00 N ATOM 187 CA SER A 13 7.340 -11.850 -5.209 1.00 0.00 C ATOM 188 C SER A 13 6.021 -11.495 -4.526 1.00 0.00 C ATOM 189 O SER A 13 5.753 -10.329 -4.244 1.00 0.00 O ATOM 190 CB SER A 13 8.529 -11.375 -4.386 1.00 0.00 C ATOM 191 OG SER A 13 9.742 -11.935 -4.853 1.00 0.00 O ATOM 0 H SER A 13 6.989 -10.361 -6.641 1.00 0.00 H new ATOM 0 HA SER A 13 7.413 -12.935 -5.281 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.590 -10.287 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.381 -11.646 -3.341 1.00 0.00 H new ATOM 0 HG SER A 13 10.234 -11.264 -5.372 1.00 0.00 H new ATOM 197 N ALA A 14 5.152 -12.494 -4.412 1.00 0.00 N ATOM 198 CA ALA A 14 3.761 -12.266 -4.036 1.00 0.00 C ATOM 199 C ALA A 14 3.632 -11.840 -2.576 1.00 0.00 C ATOM 200 O ALA A 14 2.532 -11.543 -2.106 1.00 0.00 O ATOM 201 CB ALA A 14 2.944 -13.525 -4.300 1.00 0.00 C ATOM 0 H ALA A 14 5.388 -13.473 -4.575 1.00 0.00 H new ATOM 0 HA ALA A 14 3.375 -11.450 -4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.906 -13.351 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.995 -13.776 -5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.346 -14.350 -3.712 1.00 0.00 H new ATOM 207 N GLU A 15 4.708 -12.061 -1.827 1.00 0.00 N ATOM 208 CA GLU A 15 4.756 -11.653 -0.428 1.00 0.00 C ATOM 209 C GLU A 15 4.998 -10.146 -0.330 1.00 0.00 C ATOM 210 O GLU A 15 6.142 -9.694 -0.355 1.00 0.00 O ATOM 211 CB GLU A 15 5.865 -12.443 0.254 1.00 0.00 C ATOM 212 CG GLU A 15 5.483 -13.810 0.758 1.00 0.00 C ATOM 213 CD GLU A 15 4.526 -13.885 1.914 1.00 0.00 C ATOM 214 OE1 GLU A 15 4.778 -13.474 3.033 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.502 -14.544 1.633 1.00 0.00 O ATOM 0 H GLU A 15 5.555 -12.519 -2.164 1.00 0.00 H new ATOM 0 HA GLU A 15 3.808 -11.860 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.691 -12.554 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.238 -11.858 1.095 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.049 -14.365 -0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.397 -14.329 1.045 1.00 0.00 H new ATOM 222 N LEU A 16 3.933 -9.423 -0.001 1.00 0.00 N ATOM 223 CA LEU A 16 4.042 -8.026 0.400 1.00 0.00 C ATOM 224 C LEU A 16 3.759 -7.878 1.891 1.00 0.00 C ATOM 225 O LEU A 16 3.358 -8.830 2.557 1.00 0.00 O ATOM 226 CB LEU A 16 3.101 -7.204 -0.495 1.00 0.00 C ATOM 227 CG LEU A 16 3.110 -7.526 -1.980 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.119 -6.651 -2.735 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.520 -7.307 -2.519 1.00 0.00 C ATOM 0 H LEU A 16 2.979 -9.785 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 16 5.054 -7.647 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.083 -7.333 -0.126 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.353 -6.150 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 16 2.811 -8.564 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.146 -6.902 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.115 -6.821 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.386 -5.602 -2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.542 -7.535 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.812 -6.268 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.216 -7.962 -1.994 1.00 0.00 H new ATOM 241 N ILE A 17 3.825 -6.635 2.360 1.00 0.00 N ATOM 242 CA ILE A 17 3.684 -6.347 3.781 1.00 0.00 C ATOM 243 C ILE A 17 3.280 -4.891 3.991 1.00 0.00 C ATOM 244 O ILE A 17 3.463 -4.053 3.110 1.00 0.00 O ATOM 245 CB ILE A 17 5.018 -6.698 4.542 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.223 -6.166 3.725 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.146 -8.204 4.856 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.607 -6.590 4.274 1.00 0.00 C ATOM 0 H ILE A 17 3.975 -5.813 1.776 1.00 0.00 H new ATOM 0 HA ILE A 17 2.892 -6.970 4.195 1.00 0.00 H new ATOM 0 HB ILE A 17 5.002 -6.205 5.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.131 -6.515 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.175 -5.077 3.697 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.084 -8.388 5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.312 -8.517 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.133 -8.772 3.926 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.392 -6.174 3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.725 -6.217 5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.680 -7.678 4.275 1.00 0.00 H new ATOM 260 N TYR A 18 2.602 -4.644 5.107 1.00 0.00 N ATOM 261 CA TYR A 18 1.955 -3.362 5.349 1.00 0.00 C ATOM 262 C TYR A 18 2.813 -2.499 6.269 1.00 0.00 C ATOM 263 O TYR A 18 3.786 -2.976 6.851 1.00 0.00 O ATOM 264 CB TYR A 18 0.542 -3.557 5.940 1.00 0.00 C ATOM 265 CG TYR A 18 -0.424 -2.439 5.622 1.00 0.00 C ATOM 266 CD1 TYR A 18 -1.190 -2.478 4.457 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.608 -1.365 6.496 1.00 0.00 C ATOM 268 CE1 TYR A 18 -2.125 -1.488 4.171 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.534 -0.361 6.220 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.308 -0.440 5.064 1.00 0.00 C ATOM 271 OH TYR A 18 -3.270 0.487 4.775 1.00 0.00 O ATOM 0 H TYR A 18 2.487 -5.320 5.862 1.00 0.00 H new ATOM 0 HA TYR A 18 1.848 -2.848 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.131 -4.495 5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.624 -3.654 7.023 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.055 -3.294 3.762 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.022 -1.312 7.402 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.705 -1.534 3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.651 0.472 6.897 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.294 1.165 5.482 1.00 0.00 H new ATOM 281 N ASP A 19 2.556 -1.195 6.227 1.00 0.00 N ATOM 282 CA ASP A 19 3.388 -0.219 6.907 1.00 0.00 C ATOM 283 C ASP A 19 2.502 0.881 7.527 1.00 0.00 C ATOM 284 O ASP A 19 2.273 1.942 6.928 1.00 0.00 O ATOM 285 CB ASP A 19 4.493 0.324 6.010 1.00 0.00 C ATOM 286 CG ASP A 19 5.875 0.231 6.630 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.185 -0.874 7.127 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.650 1.196 6.597 1.00 0.00 O ATOM 0 H ASP A 19 1.768 -0.791 5.722 1.00 0.00 H new ATOM 0 HA ASP A 19 3.914 -0.714 7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.488 -0.224 5.068 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.279 1.366 5.773 1.00 0.00 H new ATOM 293 N PRO A 20 1.919 0.555 8.698 1.00 0.00 N ATOM 294 CA PRO A 20 0.896 1.413 9.347 1.00 0.00 C ATOM 295 C PRO A 20 1.405 2.813 9.693 1.00 0.00 C ATOM 296 O PRO A 20 0.637 3.667 10.133 1.00 0.00 O ATOM 297 CB PRO A 20 0.397 0.648 10.566 1.00 0.00 C ATOM 298 CG PRO A 20 1.287 -0.541 10.780 1.00 0.00 C ATOM 299 CD PRO A 20 2.080 -0.700 9.490 1.00 0.00 C ATOM 0 HA PRO A 20 0.078 1.607 8.653 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.406 1.291 11.446 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.634 0.327 10.416 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.950 -0.385 11.631 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.701 -1.435 10.992 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.132 -0.882 9.708 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.719 -1.558 8.923 1.00 0.00 H new ATOM 307 N GLU A 21 2.728 2.931 9.735 1.00 0.00 N ATOM 308 CA GLU A 21 3.379 4.164 10.158 1.00 0.00 C ATOM 309 C GLU A 21 3.283 5.215 9.051 1.00 0.00 C ATOM 310 O GLU A 21 2.860 6.343 9.298 1.00 0.00 O ATOM 311 CB GLU A 21 4.828 3.838 10.497 1.00 0.00 C ATOM 312 CG GLU A 21 5.045 2.600 11.326 1.00 0.00 C ATOM 313 CD GLU A 21 4.553 2.618 12.747 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.424 3.143 12.845 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.108 2.038 13.665 1.00 0.00 O ATOM 0 H GLU A 21 3.373 2.183 9.480 1.00 0.00 H new ATOM 0 HA GLU A 21 2.888 4.579 11.038 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.384 3.731 9.566 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.257 4.688 11.028 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.565 1.765 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.115 2.391 11.344 1.00 0.00 H new ATOM 322 N ARG A 22 3.399 4.736 7.815 1.00 0.00 N ATOM 323 CA ARG A 22 3.296 5.598 6.649 1.00 0.00 C ATOM 324 C ARG A 22 1.928 5.442 5.990 1.00 0.00 C ATOM 325 O ARG A 22 1.518 6.278 5.187 1.00 0.00 O ATOM 326 CB ARG A 22 4.400 5.303 5.624 1.00 0.00 C ATOM 327 CG ARG A 22 5.814 5.567 6.121 1.00 0.00 C ATOM 328 CD ARG A 22 6.516 6.574 5.276 1.00 0.00 C ATOM 329 NE ARG A 22 6.101 7.935 5.584 1.00 0.00 N ATOM 330 CZ ARG A 22 5.791 8.835 4.650 1.00 0.00 C ATOM 331 NH1 ARG A 22 6.031 8.611 3.361 1.00 0.00 N ATOM 332 NH2 ARG A 22 5.279 10.009 5.022 1.00 0.00 N ATOM 0 H ARG A 22 3.565 3.753 7.599 1.00 0.00 H new ATOM 0 HA ARG A 22 3.419 6.625 6.993 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.325 4.259 5.320 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.223 5.908 4.735 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.778 5.919 7.152 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.379 4.635 6.122 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.592 6.482 5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.319 6.365 4.225 1.00 0.00 H new ATOM 0 HE ARG A 22 6.045 8.214 6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.462 7.734 3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.784 9.316 2.666 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.129 10.210 6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.038 10.706 4.318 1.00 0.00 H new ATOM 346 N GLY A 23 1.315 4.286 6.219 1.00 0.00 N ATOM 347 CA GLY A 23 0.130 3.879 5.476 1.00 0.00 C ATOM 348 C GLY A 23 0.530 3.198 4.170 1.00 0.00 C ATOM 349 O GLY A 23 -0.065 3.444 3.123 1.00 0.00 O ATOM 0 H GLY A 23 1.623 3.611 6.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.470 3.198 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.491 4.749 5.265 1.00 0.00 H new ATOM 353 N GLU A 24 1.625 2.448 4.232 1.00 0.00 N ATOM 354 CA GLU A 24 2.274 1.932 3.031 1.00 0.00 C ATOM 355 C GLU A 24 2.056 0.424 2.926 1.00 0.00 C ATOM 356 O GLU A 24 1.802 -0.244 3.927 1.00 0.00 O ATOM 357 CB GLU A 24 3.754 2.282 3.115 1.00 0.00 C ATOM 358 CG GLU A 24 4.630 1.692 2.043 1.00 0.00 C ATOM 359 CD GLU A 24 5.944 2.369 1.765 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.787 3.498 1.251 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.020 1.950 2.154 1.00 0.00 O ATOM 0 H GLU A 24 2.083 2.183 5.104 1.00 0.00 H new ATOM 0 HA GLU A 24 1.848 2.380 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.854 3.367 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.130 1.956 4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.836 0.656 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.059 1.674 1.115 1.00 0.00 H new ATOM 368 N ILE A 25 2.342 -0.110 1.744 1.00 0.00 N ATOM 369 CA ILE A 25 2.435 -1.551 1.550 1.00 0.00 C ATOM 370 C ILE A 25 3.588 -1.884 0.607 1.00 0.00 C ATOM 371 O ILE A 25 3.600 -1.466 -0.548 1.00 0.00 O ATOM 372 CB ILE A 25 1.067 -2.125 1.020 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.103 -1.467 1.795 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.008 -3.668 1.079 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.571 -0.111 1.212 1.00 0.00 C ATOM 0 H ILE A 25 2.514 0.438 0.901 1.00 0.00 H new ATOM 0 HA ILE A 25 2.641 -2.026 2.509 1.00 0.00 H new ATOM 0 HB ILE A 25 0.976 -1.872 -0.036 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.948 -2.155 1.807 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.201 -1.318 2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.044 -4.010 0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.806 -4.086 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.132 -3.998 2.111 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.392 0.280 1.813 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.258 0.597 1.226 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.909 -0.254 0.186 1.00 0.00 H new ATOM 387 N VAL A 26 4.576 -2.591 1.142 1.00 0.00 N ATOM 388 CA VAL A 26 5.839 -2.794 0.448 1.00 0.00 C ATOM 389 C VAL A 26 5.954 -4.251 -0.009 1.00 0.00 C ATOM 390 O VAL A 26 5.285 -5.127 0.537 1.00 0.00 O ATOM 391 CB VAL A 26 7.026 -2.338 1.318 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.318 -2.194 0.518 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.718 -1.058 2.078 1.00 0.00 C ATOM 0 H VAL A 26 4.525 -3.035 2.059 1.00 0.00 H new ATOM 0 HA VAL A 26 5.866 -2.172 -0.447 1.00 0.00 H new ATOM 0 HB VAL A 26 7.183 -3.132 2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.122 -1.871 1.180 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.579 -3.154 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.177 -1.454 -0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.583 -0.774 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.489 -0.261 1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.861 -1.220 2.731 1.00 0.00 H new ATOM 403 N CYS A 27 6.975 -4.509 -0.817 1.00 0.00 N ATOM 404 CA CYS A 27 7.429 -5.871 -1.080 1.00 0.00 C ATOM 405 C CYS A 27 8.142 -6.432 0.148 1.00 0.00 C ATOM 406 O CYS A 27 8.860 -5.713 0.840 1.00 0.00 O ATOM 407 CB CYS A 27 8.314 -5.920 -2.320 1.00 0.00 C ATOM 408 SG CYS A 27 8.636 -7.583 -2.957 1.00 0.00 S ATOM 0 H CYS A 27 7.508 -3.789 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 27 6.561 -6.499 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.846 -5.329 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.267 -5.444 -2.088 1.00 0.00 H new ATOM 0 HG CYS A 27 7.511 -8.151 -3.275 1.00 0.00 H new ATOM 413 N ALA A 28 8.069 -7.751 0.292 1.00 0.00 N ATOM 414 CA ALA A 28 8.833 -8.459 1.307 1.00 0.00 C ATOM 415 C ALA A 28 10.083 -9.086 0.689 1.00 0.00 C ATOM 416 O ALA A 28 10.594 -10.086 1.190 1.00 0.00 O ATOM 417 CB ALA A 28 7.967 -9.520 1.980 1.00 0.00 C ATOM 0 H ALA A 28 7.483 -8.353 -0.287 1.00 0.00 H new ATOM 0 HA ALA A 28 9.150 -7.746 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.553 -10.041 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.108 -9.043 2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.621 -10.235 1.233 1.00 0.00 H new ATOM 423 N LYS A 29 10.392 -8.638 -0.525 1.00 0.00 N ATOM 424 CA LYS A 29 11.472 -9.218 -1.306 1.00 0.00 C ATOM 425 C LYS A 29 12.429 -8.140 -1.793 1.00 0.00 C ATOM 426 O LYS A 29 13.470 -7.899 -1.176 1.00 0.00 O ATOM 427 CB LYS A 29 10.954 -10.024 -2.496 1.00 0.00 C ATOM 428 CG LYS A 29 11.939 -11.075 -3.012 1.00 0.00 C ATOM 429 CD LYS A 29 11.657 -12.466 -2.477 1.00 0.00 C ATOM 430 CE LYS A 29 12.623 -13.496 -2.889 1.00 0.00 C ATOM 431 NZ LYS A 29 12.864 -13.461 -4.355 1.00 0.00 N ATOM 0 H LYS A 29 9.905 -7.871 -0.988 1.00 0.00 H new ATOM 0 HA LYS A 29 12.005 -9.901 -0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.026 -10.520 -2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.712 -9.339 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.901 -11.096 -4.101 1.00 0.00 H new ATOM 0 HG3 LYS A 29 12.952 -10.783 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.636 -12.423 -1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.662 -12.770 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.564 -13.346 -2.361 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.251 -14.480 -2.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.368 -14.323 -4.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.954 -13.408 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.439 -12.628 -4.592 1.00 0.00 H new ATOM 445 N CYS A 30 11.939 -7.311 -2.721 1.00 0.00 N ATOM 446 CA CYS A 30 12.810 -6.358 -3.400 1.00 0.00 C ATOM 447 C CYS A 30 12.895 -5.039 -2.644 1.00 0.00 C ATOM 448 O CYS A 30 13.611 -4.125 -3.062 1.00 0.00 O ATOM 449 CB CYS A 30 12.428 -6.179 -4.860 1.00 0.00 C ATOM 450 SG CYS A 30 10.772 -5.532 -5.173 1.00 0.00 S ATOM 0 H CYS A 30 10.962 -7.283 -3.012 1.00 0.00 H new ATOM 0 HA CYS A 30 13.816 -6.778 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.152 -5.509 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.520 -7.143 -5.360 1.00 0.00 H new ATOM 0 HG CYS A 30 9.912 -6.163 -4.430 1.00 0.00 H new ATOM 455 N GLY A 31 11.944 -4.850 -1.724 1.00 0.00 N ATOM 456 CA GLY A 31 11.907 -3.640 -0.916 1.00 0.00 C ATOM 457 C GLY A 31 10.870 -2.648 -1.444 1.00 0.00 C ATOM 458 O GLY A 31 10.804 -1.510 -0.966 1.00 0.00 O ATOM 0 H GLY A 31 11.198 -5.517 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.673 -3.898 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.892 -3.172 -0.913 1.00 0.00 H new ATOM 462 N TYR A 32 10.374 -2.956 -2.643 1.00 0.00 N ATOM 463 CA TYR A 32 9.571 -2.017 -3.412 1.00 0.00 C ATOM 464 C TYR A 32 8.239 -1.762 -2.706 1.00 0.00 C ATOM 465 O TYR A 32 7.411 -2.668 -2.599 1.00 0.00 O ATOM 466 CB TYR A 32 9.345 -2.519 -4.851 1.00 0.00 C ATOM 467 CG TYR A 32 8.449 -1.639 -5.692 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.845 -0.344 -6.027 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.255 -2.121 -6.233 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.070 0.459 -6.858 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.461 -1.327 -7.058 1.00 0.00 C ATOM 472 CZ TYR A 32 6.887 -0.041 -7.384 1.00 0.00 C ATOM 473 OH TYR A 32 6.178 0.757 -8.239 1.00 0.00 O ATOM 0 H TYR A 32 10.518 -3.856 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 32 10.117 -1.076 -3.478 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.312 -2.609 -5.346 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.914 -3.519 -4.809 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.773 0.044 -5.633 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.941 -3.129 -6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.387 1.465 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.524 -1.705 -7.441 1.00 0.00 H new ATOM 0 HH TYR A 32 5.372 0.285 -8.534 1.00 0.00 H new ATOM 483 N VAL A 33 7.949 -0.481 -2.492 1.00 0.00 N ATOM 484 CA VAL A 33 6.623 -0.049 -2.079 1.00 0.00 C ATOM 485 C VAL A 33 5.589 -0.426 -3.143 1.00 0.00 C ATOM 486 O VAL A 33 5.917 -0.522 -4.325 1.00 0.00 O ATOM 487 CB VAL A 33 6.612 1.451 -1.732 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.224 1.951 -1.345 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.626 1.787 -0.650 1.00 0.00 C ATOM 0 H VAL A 33 8.622 0.278 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 33 6.345 -0.572 -1.164 1.00 0.00 H new ATOM 0 HB VAL A 33 6.902 1.975 -2.643 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.273 3.014 -1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.536 1.794 -2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.870 1.402 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.587 2.855 -0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.393 1.225 0.254 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.626 1.523 -0.994 1.00 0.00 H new ATOM 499 N ILE A 34 4.327 -0.294 -2.751 1.00 0.00 N ATOM 500 CA ILE A 34 3.208 -0.464 -3.669 1.00 0.00 C ATOM 501 C ILE A 34 2.418 0.842 -3.767 1.00 0.00 C ATOM 502 O ILE A 34 2.683 1.667 -4.641 1.00 0.00 O ATOM 503 CB ILE A 34 2.305 -1.662 -3.183 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.136 -2.972 -3.241 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.974 -1.773 -3.951 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.501 -3.437 -4.671 1.00 0.00 C ATOM 0 H ILE A 34 4.052 -0.068 -1.795 1.00 0.00 H new ATOM 0 HA ILE A 34 3.575 -0.705 -4.667 1.00 0.00 H new ATOM 0 HB ILE A 34 2.007 -1.471 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.055 -2.830 -2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.575 -3.765 -2.747 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.402 -2.617 -3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.400 -0.856 -3.819 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.177 -1.925 -5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.081 -4.358 -4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.588 -3.615 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.091 -2.665 -5.165 1.00 0.00 H new ATOM 518 N GLU A 35 1.635 1.107 -2.726 1.00 0.00 N ATOM 519 CA GLU A 35 1.085 2.439 -2.491 1.00 0.00 C ATOM 520 C GLU A 35 1.456 2.915 -1.087 1.00 0.00 C ATOM 521 O GLU A 35 2.026 2.159 -0.302 1.00 0.00 O ATOM 522 CB GLU A 35 -0.425 2.358 -2.676 1.00 0.00 C ATOM 523 CG GLU A 35 -1.121 3.663 -2.964 1.00 0.00 C ATOM 524 CD GLU A 35 -0.696 4.426 -4.187 1.00 0.00 C ATOM 525 OE1 GLU A 35 -0.753 3.725 -5.220 1.00 0.00 O ATOM 526 OE2 GLU A 35 -0.462 5.622 -4.195 1.00 0.00 O ATOM 0 H GLU A 35 1.366 0.414 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 35 1.496 3.162 -3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.636 1.668 -3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.860 1.927 -1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.189 3.462 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.986 4.313 -2.099 1.00 0.00 H new