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 110:sc= -2.1! USER MOD Set 1.2: A 11 CYS SG : rot -55:sc= 0.383 USER MOD Set 1.3: A 13 SER OG : rot 98:sc= 0.78 USER MOD Set 1.4: A 27 CYS SG : rot 143:sc=7.01e-05 USER MOD Set 1.5: A 30 CYS SG : rot -47:sc= -0.413 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= -0.897 (180deg=-1.45!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.336 -8.243 -6.983 1.00 0.00 N ATOM 112 CA VAL A 7 1.631 -8.845 -6.727 1.00 0.00 C ATOM 113 C VAL A 7 2.716 -7.761 -6.664 1.00 0.00 C ATOM 114 O VAL A 7 2.415 -6.575 -6.792 1.00 0.00 O ATOM 115 CB VAL A 7 1.944 -9.933 -7.777 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.898 -11.039 -7.801 1.00 0.00 C ATOM 117 CG2 VAL A 7 2.133 -9.333 -9.162 1.00 0.00 C ATOM 0 HA VAL A 7 1.611 -9.341 -5.756 1.00 0.00 H new ATOM 0 HB VAL A 7 2.885 -10.391 -7.474 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.166 -11.777 -8.557 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.854 -11.519 -6.824 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.076 -10.613 -8.040 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.352 -10.127 -9.876 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.221 -8.816 -9.462 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.961 -8.625 -9.142 1.00 0.00 H new ATOM 127 N CYS A 8 3.955 -8.216 -6.841 1.00 0.00 N ATOM 128 CA CYS A 8 5.072 -7.342 -7.149 1.00 0.00 C ATOM 129 C CYS A 8 5.405 -7.446 -8.660 1.00 0.00 C ATOM 130 O CYS A 8 6.232 -8.287 -9.064 1.00 0.00 O ATOM 131 CB CYS A 8 6.297 -7.675 -6.309 1.00 0.00 C ATOM 132 SG CYS A 8 7.606 -6.422 -6.356 1.00 0.00 S ATOM 0 H CYS A 8 4.207 -9.202 -6.774 1.00 0.00 H new ATOM 0 HA CYS A 8 4.784 -6.319 -6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.985 -7.817 -5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.709 -8.625 -6.651 1.00 0.00 H new ATOM 0 HG CYS A 8 7.675 -5.823 -5.204 1.00 0.00 H new ATOM 137 N PRO A 9 5.118 -6.327 -9.364 1.00 0.00 N ATOM 138 CA PRO A 9 5.559 -6.126 -10.766 1.00 0.00 C ATOM 139 C PRO A 9 7.067 -5.954 -10.917 1.00 0.00 C ATOM 140 O PRO A 9 7.573 -5.784 -12.026 1.00 0.00 O ATOM 141 CB PRO A 9 4.771 -4.934 -11.303 1.00 0.00 C ATOM 142 CG PRO A 9 3.722 -4.565 -10.295 1.00 0.00 C ATOM 143 CD PRO A 9 4.130 -5.264 -9.005 1.00 0.00 C ATOM 0 HA PRO A 9 5.352 -7.022 -11.350 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.437 -4.090 -11.484 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.308 -5.185 -12.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.674 -3.485 -10.157 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.734 -4.889 -10.621 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.569 -4.553 -8.306 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.260 -5.699 -8.513 1.00 0.00 H new ATOM 151 N ALA A 10 7.735 -5.784 -9.778 1.00 0.00 N ATOM 152 CA ALA A 10 9.187 -5.667 -9.757 1.00 0.00 C ATOM 153 C ALA A 10 9.834 -7.045 -9.824 1.00 0.00 C ATOM 154 O ALA A 10 10.402 -7.427 -10.846 1.00 0.00 O ATOM 155 CB ALA A 10 9.645 -4.896 -8.526 1.00 0.00 C ATOM 0 H ALA A 10 7.293 -5.725 -8.861 1.00 0.00 H new ATOM 0 HA ALA A 10 9.505 -5.106 -10.636 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.732 -4.819 -8.528 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.211 -3.896 -8.540 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.320 -5.420 -7.627 1.00 0.00 H new ATOM 161 N CYS A 11 9.765 -7.776 -8.713 1.00 0.00 N ATOM 162 CA CYS A 11 10.624 -8.938 -8.515 1.00 0.00 C ATOM 163 C CYS A 11 9.940 -10.223 -8.961 1.00 0.00 C ATOM 164 O CYS A 11 10.522 -11.310 -8.859 1.00 0.00 O ATOM 165 CB CYS A 11 11.179 -9.001 -7.105 1.00 0.00 C ATOM 166 SG CYS A 11 9.995 -9.262 -5.774 1.00 0.00 S ATOM 0 H CYS A 11 9.126 -7.584 -7.941 1.00 0.00 H new ATOM 0 HA CYS A 11 11.493 -8.823 -9.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.916 -9.804 -7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.711 -8.070 -6.908 1.00 0.00 H new ATOM 0 HG CYS A 11 9.076 -8.344 -5.825 1.00 0.00 H new ATOM 171 N GLU A 12 8.640 -10.130 -9.211 1.00 0.00 N ATOM 172 CA GLU A 12 7.761 -11.294 -9.258 1.00 0.00 C ATOM 173 C GLU A 12 7.783 -12.026 -7.917 1.00 0.00 C ATOM 174 O GLU A 12 7.980 -13.238 -7.848 1.00 0.00 O ATOM 175 CB GLU A 12 8.196 -12.173 -10.418 1.00 0.00 C ATOM 176 CG GLU A 12 7.254 -12.228 -11.593 1.00 0.00 C ATOM 177 CD GLU A 12 6.558 -13.531 -11.868 1.00 0.00 C ATOM 178 OE1 GLU A 12 7.324 -14.373 -12.383 1.00 0.00 O ATOM 179 OE2 GLU A 12 5.407 -13.771 -11.548 1.00 0.00 O ATOM 0 H GLU A 12 8.164 -9.245 -9.387 1.00 0.00 H new ATOM 0 HA GLU A 12 6.726 -10.996 -9.426 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.166 -11.822 -10.771 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.341 -13.187 -10.046 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.490 -11.464 -11.447 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.815 -11.952 -12.486 1.00 0.00 H new ATOM 186 N SER A 13 7.400 -11.299 -6.867 1.00 0.00 N ATOM 187 CA SER A 13 6.977 -11.915 -5.613 1.00 0.00 C ATOM 188 C SER A 13 5.574 -11.446 -5.241 1.00 0.00 C ATOM 189 O SER A 13 5.098 -10.429 -5.746 1.00 0.00 O ATOM 190 CB SER A 13 7.967 -11.644 -4.491 1.00 0.00 C ATOM 191 OG SER A 13 9.252 -12.160 -4.794 1.00 0.00 O ATOM 0 H SER A 13 7.375 -10.279 -6.862 1.00 0.00 H new ATOM 0 HA SER A 13 6.952 -12.995 -5.759 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.037 -10.570 -4.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.603 -12.093 -3.567 1.00 0.00 H new ATOM 0 HG SER A 13 9.817 -11.443 -5.150 1.00 0.00 H new ATOM 197 N ALA A 14 4.842 -12.338 -4.579 1.00 0.00 N ATOM 198 CA ALA A 14 3.476 -12.051 -4.163 1.00 0.00 C ATOM 199 C ALA A 14 3.430 -11.448 -2.756 1.00 0.00 C ATOM 200 O ALA A 14 2.348 -11.136 -2.251 1.00 0.00 O ATOM 201 CB ALA A 14 2.638 -13.323 -4.220 1.00 0.00 C ATOM 0 H ALA A 14 5.174 -13.267 -4.320 1.00 0.00 H new ATOM 0 HA ALA A 14 3.062 -11.314 -4.851 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.618 -13.101 -3.908 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.630 -13.708 -5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.067 -14.071 -3.553 1.00 0.00 H new ATOM 207 N GLU A 15 4.542 -11.605 -2.048 1.00 0.00 N ATOM 208 CA GLU A 15 4.621 -11.246 -0.640 1.00 0.00 C ATOM 209 C GLU A 15 4.720 -9.727 -0.488 1.00 0.00 C ATOM 210 O GLU A 15 5.796 -9.155 -0.665 1.00 0.00 O ATOM 211 CB GLU A 15 5.836 -11.946 -0.043 1.00 0.00 C ATOM 212 CG GLU A 15 6.004 -13.396 -0.410 1.00 0.00 C ATOM 213 CD GLU A 15 4.850 -14.323 -0.140 1.00 0.00 C ATOM 214 OE1 GLU A 15 4.678 -14.511 1.083 1.00 0.00 O ATOM 215 OE2 GLU A 15 4.074 -14.707 -0.997 1.00 0.00 O ATOM 0 H GLU A 15 5.408 -11.982 -2.432 1.00 0.00 H new ATOM 0 HA GLU A 15 3.723 -11.565 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.731 -11.406 -0.353 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.778 -11.870 1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.235 -13.448 -1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.874 -13.779 0.124 1.00 0.00 H new ATOM 222 N LEU A 16 3.708 -9.171 0.177 1.00 0.00 N ATOM 223 CA LEU A 16 3.668 -7.741 0.447 1.00 0.00 C ATOM 224 C LEU A 16 3.095 -7.480 1.838 1.00 0.00 C ATOM 225 O LEU A 16 2.533 -8.378 2.464 1.00 0.00 O ATOM 226 CB LEU A 16 2.877 -7.067 -0.685 1.00 0.00 C ATOM 227 CG LEU A 16 3.196 -7.513 -2.103 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.187 -6.952 -3.093 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.602 -7.038 -2.457 1.00 0.00 C ATOM 0 H LEU A 16 2.908 -9.691 0.537 1.00 0.00 H new ATOM 0 HA LEU A 16 4.669 -7.309 0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.815 -7.237 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.042 -5.991 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 16 3.142 -8.600 -2.159 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.439 -7.287 -4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.188 -7.304 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.209 -5.863 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.847 -7.350 -3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.646 -5.951 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.319 -7.473 -1.761 1.00 0.00 H new ATOM 241 N ILE A 17 3.417 -6.308 2.375 1.00 0.00 N ATOM 242 CA ILE A 17 3.190 -6.012 3.782 1.00 0.00 C ATOM 243 C ILE A 17 2.953 -4.518 3.980 1.00 0.00 C ATOM 244 O ILE A 17 3.223 -3.715 3.088 1.00 0.00 O ATOM 245 CB ILE A 17 4.401 -6.531 4.649 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.728 -6.110 3.967 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.337 -8.051 4.911 1.00 0.00 C ATOM 248 CD1 ILE A 17 6.990 -6.315 4.841 1.00 0.00 C ATOM 0 H ILE A 17 3.840 -5.542 1.850 1.00 0.00 H new ATOM 0 HA ILE A 17 2.293 -6.533 4.117 1.00 0.00 H new ATOM 0 HB ILE A 17 4.345 -6.069 5.635 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.844 -6.678 3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.661 -5.058 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.195 -8.353 5.512 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.417 -8.290 5.445 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.354 -8.585 3.961 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.872 -5.995 4.287 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.901 -5.725 5.753 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.086 -7.370 5.099 1.00 0.00 H new ATOM 260 N TYR A 18 2.313 -4.186 5.095 1.00 0.00 N ATOM 261 CA TYR A 18 1.818 -2.836 5.328 1.00 0.00 C ATOM 262 C TYR A 18 2.654 -2.141 6.399 1.00 0.00 C ATOM 263 O TYR A 18 2.945 -2.724 7.444 1.00 0.00 O ATOM 264 CB TYR A 18 0.325 -2.852 5.717 1.00 0.00 C ATOM 265 CG TYR A 18 -0.318 -1.484 5.767 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.115 -0.509 6.668 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.461 -1.216 5.012 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.522 0.727 6.759 1.00 0.00 C ATOM 269 CE2 TYR A 18 -2.142 -0.009 5.131 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.654 0.971 5.984 1.00 0.00 C ATOM 271 OH TYR A 18 -2.348 2.145 6.072 1.00 0.00 O ATOM 0 H TYR A 18 2.124 -4.838 5.856 1.00 0.00 H new ATOM 0 HA TYR A 18 1.912 -2.273 4.400 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.218 -3.470 5.003 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.221 -3.326 6.693 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.960 -0.717 7.307 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.824 -1.962 4.321 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.142 1.489 7.424 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.044 0.164 4.563 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.106 2.124 5.451 1.00 0.00 H new ATOM 281 N ASP A 19 3.236 -1.007 6.016 1.00 0.00 N ATOM 282 CA ASP A 19 4.033 -0.210 6.930 1.00 0.00 C ATOM 283 C ASP A 19 3.148 0.870 7.588 1.00 0.00 C ATOM 284 O ASP A 19 2.997 1.986 7.070 1.00 0.00 O ATOM 285 CB ASP A 19 5.284 0.352 6.266 1.00 0.00 C ATOM 286 CG ASP A 19 6.463 0.483 7.212 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.663 -0.480 7.983 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.202 1.478 7.169 1.00 0.00 O ATOM 0 H ASP A 19 3.167 -0.623 5.074 1.00 0.00 H new ATOM 0 HA ASP A 19 4.408 -0.855 7.725 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.566 -0.293 5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.054 1.331 5.846 1.00 0.00 H new ATOM 293 N PRO A 20 2.721 0.574 8.833 1.00 0.00 N ATOM 294 CA PRO A 20 1.862 1.496 9.619 1.00 0.00 C ATOM 295 C PRO A 20 2.502 2.861 9.867 1.00 0.00 C ATOM 296 O PRO A 20 1.863 3.763 10.407 1.00 0.00 O ATOM 297 CB PRO A 20 1.503 0.767 10.906 1.00 0.00 C ATOM 298 CG PRO A 20 2.220 -0.550 10.931 1.00 0.00 C ATOM 299 CD PRO A 20 2.768 -0.750 9.525 1.00 0.00 C ATOM 0 HA PRO A 20 0.963 1.740 9.054 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.785 1.367 11.771 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.426 0.611 10.964 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.024 -0.544 11.667 1.00 0.00 H new ATOM 0 HG3 PRO A 20 1.543 -1.359 11.206 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.790 -1.128 9.562 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.175 -1.487 8.983 1.00 0.00 H new ATOM 307 N GLU A 21 3.810 2.922 9.645 1.00 0.00 N ATOM 308 CA GLU A 21 4.607 4.075 10.043 1.00 0.00 C ATOM 309 C GLU A 21 4.413 5.216 9.044 1.00 0.00 C ATOM 310 O GLU A 21 4.238 6.368 9.439 1.00 0.00 O ATOM 311 CB GLU A 21 6.064 3.635 10.114 1.00 0.00 C ATOM 312 CG GLU A 21 6.427 2.750 11.276 1.00 0.00 C ATOM 313 CD GLU A 21 7.791 2.118 11.273 1.00 0.00 C ATOM 314 OE1 GLU A 21 8.666 2.898 10.839 1.00 0.00 O ATOM 315 OE2 GLU A 21 8.043 1.041 11.785 1.00 0.00 O ATOM 0 H GLU A 21 4.343 2.182 9.189 1.00 0.00 H new ATOM 0 HA GLU A 21 4.294 4.445 11.019 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.310 3.110 9.191 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.691 4.526 10.151 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.332 3.339 12.188 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.687 1.951 11.333 1.00 0.00 H new ATOM 322 N ARG A 22 4.166 4.830 7.796 1.00 0.00 N ATOM 323 CA ARG A 22 3.820 5.777 6.749 1.00 0.00 C ATOM 324 C ARG A 22 2.370 5.581 6.312 1.00 0.00 C ATOM 325 O ARG A 22 1.813 6.411 5.595 1.00 0.00 O ATOM 326 CB ARG A 22 4.747 5.648 5.533 1.00 0.00 C ATOM 327 CG ARG A 22 6.143 6.218 5.737 1.00 0.00 C ATOM 328 CD ARG A 22 6.986 5.323 6.583 1.00 0.00 C ATOM 329 NE ARG A 22 8.389 5.710 6.561 1.00 0.00 N ATOM 330 CZ ARG A 22 9.262 5.248 5.665 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.953 4.246 4.847 1.00 0.00 N ATOM 332 NH2 ARG A 22 10.490 5.765 5.624 1.00 0.00 N ATOM 0 H ARG A 22 4.200 3.859 7.486 1.00 0.00 H new ATOM 0 HA ARG A 22 3.944 6.777 7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.834 4.594 5.269 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.284 6.151 4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.623 6.362 4.769 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.071 7.200 6.205 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.620 5.345 7.610 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.888 4.296 6.232 1.00 0.00 H new ATOM 0 HE ARG A 22 8.721 6.368 7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.031 3.813 4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.638 3.910 4.170 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.753 6.506 6.274 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.166 5.420 4.943 1.00 0.00 H new ATOM 346 N GLY A 23 1.842 4.398 6.608 1.00 0.00 N ATOM 347 CA GLY A 23 0.560 3.967 6.070 1.00 0.00 C ATOM 348 C GLY A 23 0.733 3.413 4.660 1.00 0.00 C ATOM 349 O GLY A 23 0.012 3.793 3.739 1.00 0.00 O ATOM 0 H GLY A 23 2.288 3.717 7.223 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.125 3.204 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.136 4.806 6.055 1.00 0.00 H new ATOM 353 N GLU A 24 1.760 2.587 4.494 1.00 0.00 N ATOM 354 CA GLU A 24 2.184 2.142 3.171 1.00 0.00 C ATOM 355 C GLU A 24 1.913 0.645 3.015 1.00 0.00 C ATOM 356 O GLU A 24 1.786 -0.076 4.003 1.00 0.00 O ATOM 357 CB GLU A 24 3.666 2.461 3.025 1.00 0.00 C ATOM 358 CG GLU A 24 4.169 2.613 1.615 1.00 0.00 C ATOM 359 CD GLU A 24 4.323 4.007 1.074 1.00 0.00 C ATOM 360 OE1 GLU A 24 3.397 4.759 1.449 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.310 4.400 0.477 1.00 0.00 O ATOM 0 H GLU A 24 2.316 2.211 5.262 1.00 0.00 H new ATOM 0 HA GLU A 24 1.626 2.655 2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.874 3.384 3.566 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.238 1.670 3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.138 2.119 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.490 2.071 0.957 1.00 0.00 H new ATOM 368 N ILE A 25 2.025 0.172 1.778 1.00 0.00 N ATOM 369 CA ILE A 25 2.163 -1.254 1.506 1.00 0.00 C ATOM 370 C ILE A 25 3.367 -1.490 0.589 1.00 0.00 C ATOM 371 O ILE A 25 3.610 -0.697 -0.323 1.00 0.00 O ATOM 372 CB ILE A 25 0.843 -1.839 0.885 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.392 -1.214 1.584 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.804 -3.385 0.919 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.873 0.116 0.954 1.00 0.00 C ATOM 0 H ILE A 25 2.023 0.759 0.944 1.00 0.00 H new ATOM 0 HA ILE A 25 2.336 -1.779 2.445 1.00 0.00 H new ATOM 0 HB ILE A 25 0.821 -1.566 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.212 -1.932 1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.152 -1.040 2.633 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.129 -3.735 0.478 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.645 -3.783 0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.868 -3.728 1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.740 0.486 1.502 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.071 0.853 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.147 -0.053 -0.087 1.00 0.00 H new ATOM 387 N VAL A 26 4.229 -2.407 1.014 1.00 0.00 N ATOM 388 CA VAL A 26 5.533 -2.579 0.390 1.00 0.00 C ATOM 389 C VAL A 26 5.771 -4.060 0.077 1.00 0.00 C ATOM 390 O VAL A 26 5.145 -4.929 0.685 1.00 0.00 O ATOM 391 CB VAL A 26 6.649 -1.957 1.248 1.00 0.00 C ATOM 392 CG1 VAL A 26 7.947 -1.760 0.469 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.213 -0.657 1.903 1.00 0.00 C ATOM 0 H VAL A 26 4.046 -3.043 1.790 1.00 0.00 H new ATOM 0 HA VAL A 26 5.551 -2.041 -0.558 1.00 0.00 H new ATOM 0 HB VAL A 26 6.850 -2.679 2.040 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.700 -1.318 1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.303 -2.724 0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.767 -1.097 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.034 -0.256 2.498 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.937 0.064 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.355 -0.845 2.549 1.00 0.00 H new ATOM 403 N CYS A 27 6.918 -4.305 -0.558 1.00 0.00 N ATOM 404 CA CYS A 27 7.344 -5.666 -0.859 1.00 0.00 C ATOM 405 C CYS A 27 8.274 -6.179 0.242 1.00 0.00 C ATOM 406 O CYS A 27 9.366 -5.633 0.432 1.00 0.00 O ATOM 407 CB CYS A 27 7.999 -5.741 -2.232 1.00 0.00 C ATOM 408 SG CYS A 27 8.255 -7.417 -2.866 1.00 0.00 S ATOM 0 H CYS A 27 7.564 -3.580 -0.871 1.00 0.00 H new ATOM 0 HA CYS A 27 6.467 -6.312 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.383 -5.190 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.963 -5.235 -2.186 1.00 0.00 H new ATOM 0 HG CYS A 27 8.047 -7.432 -4.149 1.00 0.00 H new ATOM 413 N ALA A 28 8.031 -7.433 0.627 1.00 0.00 N ATOM 414 CA ALA A 28 8.846 -8.092 1.638 1.00 0.00 C ATOM 415 C ALA A 28 9.950 -8.913 0.974 1.00 0.00 C ATOM 416 O ALA A 28 10.414 -9.909 1.528 1.00 0.00 O ATOM 417 CB ALA A 28 7.973 -8.972 2.527 1.00 0.00 C ATOM 0 H ALA A 28 7.277 -8.008 0.252 1.00 0.00 H new ATOM 0 HA ALA A 28 9.315 -7.333 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.594 -9.459 3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.220 -8.357 3.021 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.480 -9.729 1.917 1.00 0.00 H new ATOM 423 N LYS A 29 10.259 -8.567 -0.273 1.00 0.00 N ATOM 424 CA LYS A 29 10.923 -9.504 -1.183 1.00 0.00 C ATOM 425 C LYS A 29 11.917 -8.766 -2.071 1.00 0.00 C ATOM 426 O LYS A 29 12.999 -9.281 -2.362 1.00 0.00 O ATOM 427 CB LYS A 29 9.912 -10.247 -2.053 1.00 0.00 C ATOM 428 CG LYS A 29 9.913 -11.764 -1.847 1.00 0.00 C ATOM 429 CD LYS A 29 11.229 -12.415 -2.231 1.00 0.00 C ATOM 430 CE LYS A 29 12.240 -12.444 -1.163 1.00 0.00 C ATOM 431 NZ LYS A 29 11.624 -12.704 0.162 1.00 0.00 N ATOM 0 H LYS A 29 10.063 -7.651 -0.677 1.00 0.00 H new ATOM 0 HA LYS A 29 11.454 -10.235 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.914 -9.862 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.122 -10.032 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.697 -11.983 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.110 -12.206 -2.437 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.032 -13.438 -2.552 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.643 -11.885 -3.089 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.978 -13.216 -1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.772 -11.493 -1.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.357 -13.018 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.183 -11.832 0.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.900 -13.445 0.069 1.00 0.00 H new ATOM 445 N CYS A 30 11.668 -7.464 -2.238 1.00 0.00 N ATOM 446 CA CYS A 30 12.659 -6.546 -2.768 1.00 0.00 C ATOM 447 C CYS A 30 12.704 -5.243 -1.979 1.00 0.00 C ATOM 448 O CYS A 30 13.497 -4.351 -2.298 1.00 0.00 O ATOM 449 CB CYS A 30 12.506 -6.332 -4.264 1.00 0.00 C ATOM 450 SG CYS A 30 10.977 -5.550 -4.814 1.00 0.00 S ATOM 0 H CYS A 30 10.776 -7.026 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 30 13.634 -7.016 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.343 -5.725 -4.609 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.590 -7.300 -4.757 1.00 0.00 H new ATOM 0 HG CYS A 30 9.964 -6.120 -4.232 1.00 0.00 H new ATOM 455 N GLY A 31 11.624 -5.008 -1.224 1.00 0.00 N ATOM 456 CA GLY A 31 11.528 -3.805 -0.409 1.00 0.00 C ATOM 457 C GLY A 31 10.626 -2.759 -1.061 1.00 0.00 C ATOM 458 O GLY A 31 10.549 -1.623 -0.579 1.00 0.00 O ATOM 0 H GLY A 31 10.818 -5.630 -1.165 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.137 -4.061 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.523 -3.386 -0.258 1.00 0.00 H new ATOM 462 N TYR A 32 10.300 -3.027 -2.327 1.00 0.00 N ATOM 463 CA TYR A 32 9.626 -2.051 -3.172 1.00 0.00 C ATOM 464 C TYR A 32 8.203 -1.813 -2.667 1.00 0.00 C ATOM 465 O TYR A 32 7.394 -2.745 -2.646 1.00 0.00 O ATOM 466 CB TYR A 32 9.619 -2.493 -4.648 1.00 0.00 C ATOM 467 CG TYR A 32 8.864 -1.574 -5.578 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.024 -0.187 -5.524 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.984 -2.094 -6.528 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.299 0.659 -6.361 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.246 -1.264 -7.365 1.00 0.00 C ATOM 472 CZ TYR A 32 7.397 0.112 -7.271 1.00 0.00 C ATOM 473 OH TYR A 32 6.615 0.898 -8.071 1.00 0.00 O ATOM 0 H TYR A 32 10.495 -3.916 -2.787 1.00 0.00 H new ATOM 0 HA TYR A 32 10.179 -1.113 -3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.649 -2.572 -4.994 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.184 -3.490 -4.712 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.724 0.238 -4.819 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.874 -3.165 -6.615 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.435 1.729 -6.305 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.560 -1.688 -8.083 1.00 0.00 H new ATOM 0 HH TYR A 32 6.052 0.330 -8.638 1.00 0.00 H new ATOM 483 N VAL A 33 7.824 -0.532 -2.656 1.00 0.00 N ATOM 484 CA VAL A 33 6.470 -0.143 -2.306 1.00 0.00 C ATOM 485 C VAL A 33 5.471 -0.749 -3.299 1.00 0.00 C ATOM 486 O VAL A 33 5.794 -0.925 -4.474 1.00 0.00 O ATOM 487 CB VAL A 33 6.335 1.386 -2.178 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.908 1.817 -1.843 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.317 1.959 -1.171 1.00 0.00 C ATOM 0 H VAL A 33 8.441 0.247 -2.886 1.00 0.00 H new ATOM 0 HA VAL A 33 6.233 -0.546 -1.321 1.00 0.00 H new ATOM 0 HB VAL A 33 6.580 1.795 -3.158 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.865 2.903 -1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.233 1.484 -2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.607 1.372 -0.895 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.188 3.040 -1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.133 1.517 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.335 1.732 -1.486 1.00 0.00 H new ATOM 499 N ILE A 34 4.206 -0.673 -2.904 1.00 0.00 N ATOM 500 CA ILE A 34 3.097 -1.054 -3.775 1.00 0.00 C ATOM 501 C ILE A 34 2.126 0.116 -3.901 1.00 0.00 C ATOM 502 O ILE A 34 2.024 0.746 -4.950 1.00 0.00 O ATOM 503 CB ILE A 34 2.416 -2.352 -3.201 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.405 -3.542 -3.354 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.034 -2.660 -3.804 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.595 -4.035 -4.808 1.00 0.00 C ATOM 0 H ILE A 34 3.920 -0.349 -1.980 1.00 0.00 H new ATOM 0 HA ILE A 34 3.451 -1.286 -4.779 1.00 0.00 H new ATOM 0 HB ILE A 34 2.205 -2.178 -2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.375 -3.246 -2.955 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.050 -4.374 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.635 -3.569 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.357 -1.830 -3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.130 -2.800 -4.881 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.300 -4.866 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.637 -4.366 -5.208 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.982 -3.221 -5.421 1.00 0.00 H new ATOM 518 N GLU A 35 1.310 0.286 -2.863 1.00 0.00 N ATOM 519 CA GLU A 35 0.416 1.435 -2.778 1.00 0.00 C ATOM 520 C GLU A 35 0.629 2.166 -1.451 1.00 0.00 C ATOM 521 O GLU A 35 1.491 1.785 -0.661 1.00 0.00 O ATOM 522 CB GLU A 35 -1.013 0.926 -2.913 1.00 0.00 C ATOM 523 CG GLU A 35 -1.937 1.775 -3.745 1.00 0.00 C ATOM 524 CD GLU A 35 -2.633 1.119 -4.905 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.079 0.827 -5.951 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.779 0.725 -4.597 1.00 0.00 O ATOM 0 H GLU A 35 1.250 -0.356 -2.072 1.00 0.00 H new ATOM 0 HA GLU A 35 0.622 2.149 -3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.983 -0.074 -3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.440 0.830 -1.915 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.700 2.186 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.362 2.617 -4.131 1.00 0.00 H new