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 108:sc= -1.45! USER MOD Set 1.2: A 11 CYS SG : rot -52:sc= 0.498 USER MOD Set 1.3: A 13 SER OG : rot 95:sc= -0.0155 USER MOD Set 1.4: A 27 CYS SG : rot 127:sc= 0.393 USER MOD Set 1.5: A 30 CYS SG : rot -103:sc= 0.0648 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -153:sc= -0.168 (180deg=-0.913) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.421 -8.426 -5.384 1.00 0.00 N ATOM 112 CA VAL A 7 1.712 -8.940 -5.816 1.00 0.00 C ATOM 113 C VAL A 7 2.741 -7.807 -5.872 1.00 0.00 C ATOM 114 O VAL A 7 2.370 -6.642 -6.027 1.00 0.00 O ATOM 115 CB VAL A 7 1.574 -9.698 -7.152 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.550 -10.824 -7.082 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.264 -8.754 -8.303 1.00 0.00 C ATOM 0 HA VAL A 7 2.078 -9.663 -5.087 1.00 0.00 H new ATOM 0 HB VAL A 7 2.543 -10.158 -7.343 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.493 -11.324 -8.049 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.850 -11.542 -6.319 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.427 -10.412 -6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.174 -9.325 -9.227 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.327 -8.234 -8.105 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.069 -8.026 -8.403 1.00 0.00 H new ATOM 127 N CYS A 8 4.001 -8.195 -6.037 1.00 0.00 N ATOM 128 CA CYS A 8 5.041 -7.283 -6.497 1.00 0.00 C ATOM 129 C CYS A 8 5.096 -7.313 -8.041 1.00 0.00 C ATOM 130 O CYS A 8 5.671 -8.241 -8.641 1.00 0.00 O ATOM 131 CB CYS A 8 6.397 -7.647 -5.904 1.00 0.00 C ATOM 132 SG CYS A 8 7.679 -6.386 -6.127 1.00 0.00 S ATOM 0 H CYS A 8 4.328 -9.144 -5.857 1.00 0.00 H new ATOM 0 HA CYS A 8 4.799 -6.275 -6.161 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.274 -7.837 -4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.739 -8.578 -6.356 1.00 0.00 H new ATOM 0 HG CYS A 8 7.923 -5.809 -4.988 1.00 0.00 H new ATOM 137 N PRO A 9 4.820 -6.128 -8.633 1.00 0.00 N ATOM 138 CA PRO A 9 5.051 -5.879 -10.077 1.00 0.00 C ATOM 139 C PRO A 9 6.524 -5.865 -10.472 1.00 0.00 C ATOM 140 O PRO A 9 6.860 -5.711 -11.645 1.00 0.00 O ATOM 141 CB PRO A 9 4.335 -4.576 -10.414 1.00 0.00 C ATOM 142 CG PRO A 9 3.880 -3.937 -9.135 1.00 0.00 C ATOM 143 CD PRO A 9 4.014 -5.006 -8.063 1.00 0.00 C ATOM 0 HA PRO A 9 4.647 -6.705 -10.662 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.003 -3.906 -10.955 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.482 -4.770 -11.065 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.489 -3.066 -8.896 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.849 -3.592 -9.216 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.500 -4.599 -7.176 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.031 -5.361 -7.753 1.00 0.00 H new ATOM 151 N ALA A 10 7.383 -5.836 -9.456 1.00 0.00 N ATOM 152 CA ALA A 10 8.822 -5.804 -9.671 1.00 0.00 C ATOM 153 C ALA A 10 9.380 -7.220 -9.760 1.00 0.00 C ATOM 154 O ALA A 10 9.738 -7.689 -10.839 1.00 0.00 O ATOM 155 CB ALA A 10 9.509 -5.006 -8.567 1.00 0.00 C ATOM 0 H ALA A 10 7.104 -5.834 -8.475 1.00 0.00 H new ATOM 0 HA ALA A 10 9.023 -5.305 -10.619 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.585 -4.992 -8.743 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.128 -3.985 -8.566 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.306 -5.470 -7.602 1.00 0.00 H new ATOM 161 N CYS A 11 9.513 -7.865 -8.603 1.00 0.00 N ATOM 162 CA CYS A 11 10.296 -9.083 -8.494 1.00 0.00 C ATOM 163 C CYS A 11 9.475 -10.324 -8.830 1.00 0.00 C ATOM 164 O CYS A 11 9.919 -11.442 -8.494 1.00 0.00 O ATOM 165 CB CYS A 11 11.000 -9.191 -7.149 1.00 0.00 C ATOM 166 SG CYS A 11 9.936 -9.283 -5.696 1.00 0.00 S ATOM 0 H CYS A 11 9.086 -7.560 -7.729 1.00 0.00 H new ATOM 0 HA CYS A 11 11.082 -9.025 -9.247 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.635 -10.077 -7.165 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.658 -8.329 -7.037 1.00 0.00 H new ATOM 0 HG CYS A 11 9.081 -8.304 -5.721 1.00 0.00 H new ATOM 171 N GLU A 12 8.174 -10.120 -9.002 1.00 0.00 N ATOM 172 CA GLU A 12 7.201 -11.199 -9.060 1.00 0.00 C ATOM 173 C GLU A 12 7.264 -12.059 -7.797 1.00 0.00 C ATOM 174 O GLU A 12 7.083 -13.276 -7.865 1.00 0.00 O ATOM 175 CB GLU A 12 7.412 -11.994 -10.328 1.00 0.00 C ATOM 176 CG GLU A 12 8.525 -13.006 -10.343 1.00 0.00 C ATOM 177 CD GLU A 12 8.363 -14.212 -11.228 1.00 0.00 C ATOM 178 OE1 GLU A 12 8.372 -14.162 -12.446 1.00 0.00 O ATOM 179 OE2 GLU A 12 8.431 -15.278 -10.579 1.00 0.00 O ATOM 0 H GLU A 12 7.764 -9.192 -9.106 1.00 0.00 H new ATOM 0 HA GLU A 12 6.192 -10.788 -9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.482 -12.515 -10.555 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.589 -11.289 -11.140 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.440 -12.493 -10.639 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.673 -13.357 -9.322 1.00 0.00 H new ATOM 186 N SER A 13 7.226 -11.383 -6.652 1.00 0.00 N ATOM 187 CA SER A 13 6.922 -12.031 -5.382 1.00 0.00 C ATOM 188 C SER A 13 5.476 -11.756 -4.981 1.00 0.00 C ATOM 189 O SER A 13 4.973 -10.648 -5.159 1.00 0.00 O ATOM 190 CB SER A 13 7.889 -11.603 -4.287 1.00 0.00 C ATOM 191 OG SER A 13 9.192 -12.108 -4.518 1.00 0.00 O ATOM 0 H SER A 13 7.403 -10.381 -6.579 1.00 0.00 H new ATOM 0 HA SER A 13 7.045 -13.106 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.923 -10.515 -4.236 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.527 -11.956 -3.322 1.00 0.00 H new ATOM 0 HG SER A 13 9.727 -11.431 -4.983 1.00 0.00 H new ATOM 197 N ALA A 14 4.904 -12.706 -4.245 1.00 0.00 N ATOM 198 CA ALA A 14 3.512 -12.610 -3.825 1.00 0.00 C ATOM 199 C ALA A 14 3.385 -12.009 -2.425 1.00 0.00 C ATOM 200 O ALA A 14 2.272 -11.821 -1.928 1.00 0.00 O ATOM 201 CB ALA A 14 2.862 -13.989 -3.872 1.00 0.00 C ATOM 0 H ALA A 14 5.384 -13.549 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 14 2.996 -11.943 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.821 -13.912 -3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.905 -14.377 -4.890 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.394 -14.665 -3.203 1.00 0.00 H new ATOM 207 N GLU A 15 4.508 -12.010 -1.714 1.00 0.00 N ATOM 208 CA GLU A 15 4.547 -11.527 -0.342 1.00 0.00 C ATOM 209 C GLU A 15 4.737 -10.009 -0.323 1.00 0.00 C ATOM 210 O GLU A 15 5.858 -9.520 -0.456 1.00 0.00 O ATOM 211 CB GLU A 15 5.684 -12.242 0.376 1.00 0.00 C ATOM 212 CG GLU A 15 5.497 -13.720 0.595 1.00 0.00 C ATOM 213 CD GLU A 15 4.885 -14.518 -0.523 1.00 0.00 C ATOM 214 OE1 GLU A 15 5.555 -14.440 -1.575 1.00 0.00 O ATOM 215 OE2 GLU A 15 3.943 -15.278 -0.379 1.00 0.00 O ATOM 0 H GLU A 15 5.405 -12.342 -2.069 1.00 0.00 H new ATOM 0 HA GLU A 15 3.608 -11.739 0.169 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.600 -12.092 -0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.832 -11.766 1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.472 -14.152 0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.876 -13.852 1.481 1.00 0.00 H new ATOM 222 N LEU A 16 3.681 -9.315 0.087 1.00 0.00 N ATOM 223 CA LEU A 16 3.760 -7.895 0.393 1.00 0.00 C ATOM 224 C LEU A 16 3.350 -7.640 1.842 1.00 0.00 C ATOM 225 O LEU A 16 2.925 -8.553 2.546 1.00 0.00 O ATOM 226 CB LEU A 16 2.903 -7.140 -0.635 1.00 0.00 C ATOM 227 CG LEU A 16 3.052 -7.554 -2.089 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.147 -6.725 -2.989 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.510 -7.374 -2.500 1.00 0.00 C ATOM 0 H LEU A 16 2.753 -9.719 0.215 1.00 0.00 H new ATOM 0 HA LEU A 16 4.782 -7.526 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.856 -7.256 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.138 -6.078 -0.559 1.00 0.00 H new ATOM 0 HG LEU A 16 2.758 -8.598 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.274 -7.042 -4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.108 -6.867 -2.691 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.410 -5.671 -2.898 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.633 -7.667 -3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.795 -6.329 -2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.145 -7.997 -1.870 1.00 0.00 H new ATOM 241 N ILE A 17 3.638 -6.429 2.308 1.00 0.00 N ATOM 242 CA ILE A 17 3.518 -6.097 3.721 1.00 0.00 C ATOM 243 C ILE A 17 3.036 -4.660 3.890 1.00 0.00 C ATOM 244 O ILE A 17 3.682 -3.721 3.423 1.00 0.00 O ATOM 245 CB ILE A 17 4.889 -6.344 4.457 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.037 -5.745 3.603 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.127 -7.831 4.792 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.437 -5.842 4.254 1.00 0.00 C ATOM 0 H ILE A 17 3.958 -5.658 1.722 1.00 0.00 H new ATOM 0 HA ILE A 17 2.774 -6.749 4.179 1.00 0.00 H new ATOM 0 HB ILE A 17 4.860 -5.837 5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.061 -6.256 2.640 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.815 -4.697 3.402 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.086 -7.941 5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.330 -8.189 5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.133 -8.415 3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.179 -5.400 3.589 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.435 -5.306 5.203 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.685 -6.889 4.429 1.00 0.00 H new ATOM 260 N TYR A 18 2.003 -4.500 4.711 1.00 0.00 N ATOM 261 CA TYR A 18 1.519 -3.182 5.093 1.00 0.00 C ATOM 262 C TYR A 18 2.477 -2.532 6.089 1.00 0.00 C ATOM 263 O TYR A 18 3.458 -3.144 6.507 1.00 0.00 O ATOM 264 CB TYR A 18 0.093 -3.264 5.678 1.00 0.00 C ATOM 265 CG TYR A 18 -0.671 -1.960 5.635 1.00 0.00 C ATOM 266 CD1 TYR A 18 -1.400 -1.579 4.507 1.00 0.00 C ATOM 267 CD2 TYR A 18 -0.700 -1.122 6.750 1.00 0.00 C ATOM 268 CE1 TYR A 18 -2.135 -0.395 4.486 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.418 0.070 6.742 1.00 0.00 C ATOM 270 CZ TYR A 18 -2.155 0.418 5.619 1.00 0.00 C ATOM 271 OH TYR A 18 -2.905 1.560 5.672 1.00 0.00 O ATOM 0 H TYR A 18 1.483 -5.273 5.126 1.00 0.00 H new ATOM 0 HA TYR A 18 1.477 -2.561 4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.469 -4.020 5.130 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.156 -3.601 6.713 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.394 -2.214 3.634 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.154 -1.404 7.638 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.684 -0.110 3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.402 0.720 7.604 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.787 1.988 6.546 1.00 0.00 H new ATOM 281 N ASP A 19 2.285 -1.232 6.295 1.00 0.00 N ATOM 282 CA ASP A 19 3.237 -0.416 7.029 1.00 0.00 C ATOM 283 C ASP A 19 2.496 0.734 7.743 1.00 0.00 C ATOM 284 O ASP A 19 2.233 1.795 7.159 1.00 0.00 O ATOM 285 CB ASP A 19 4.391 0.054 6.152 1.00 0.00 C ATOM 286 CG ASP A 19 5.735 0.020 6.854 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.436 -1.002 6.833 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.068 1.061 7.462 1.00 0.00 O ATOM 0 H ASP A 19 1.469 -0.721 5.959 1.00 0.00 H new ATOM 0 HA ASP A 19 3.708 -1.028 7.798 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.439 -0.572 5.261 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.191 1.071 5.816 1.00 0.00 H new ATOM 293 N PRO A 20 2.057 0.448 8.984 1.00 0.00 N ATOM 294 CA PRO A 20 1.180 1.365 9.753 1.00 0.00 C ATOM 295 C PRO A 20 1.828 2.716 10.059 1.00 0.00 C ATOM 296 O PRO A 20 1.189 3.605 10.620 1.00 0.00 O ATOM 297 CB PRO A 20 0.756 0.616 11.010 1.00 0.00 C ATOM 298 CG PRO A 20 1.244 -0.800 10.909 1.00 0.00 C ATOM 299 CD PRO A 20 2.241 -0.813 9.761 1.00 0.00 C ATOM 0 HA PRO A 20 0.310 1.632 9.154 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.171 1.097 11.896 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.329 0.636 11.115 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.714 -1.119 11.839 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.418 -1.486 10.718 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.260 -0.883 10.141 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.078 -1.682 9.123 1.00 0.00 H new ATOM 307 N GLU A 21 3.153 2.736 9.938 1.00 0.00 N ATOM 308 CA GLU A 21 3.938 3.910 10.296 1.00 0.00 C ATOM 309 C GLU A 21 3.793 4.987 9.224 1.00 0.00 C ATOM 310 O GLU A 21 3.522 6.147 9.532 1.00 0.00 O ATOM 311 CB GLU A 21 5.389 3.471 10.459 1.00 0.00 C ATOM 312 CG GLU A 21 5.839 3.204 11.870 1.00 0.00 C ATOM 313 CD GLU A 21 6.228 1.795 12.224 1.00 0.00 C ATOM 314 OE1 GLU A 21 6.380 0.906 11.404 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.550 1.688 13.428 1.00 0.00 O ATOM 0 H GLU A 21 3.705 1.950 9.594 1.00 0.00 H new ATOM 0 HA GLU A 21 3.584 4.342 11.232 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.543 2.566 9.871 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.032 4.241 10.033 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.692 3.850 12.078 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.037 3.509 12.542 1.00 0.00 H new ATOM 322 N ARG A 22 3.722 4.531 7.975 1.00 0.00 N ATOM 323 CA ARG A 22 3.641 5.438 6.839 1.00 0.00 C ATOM 324 C ARG A 22 2.255 5.367 6.201 1.00 0.00 C ATOM 325 O ARG A 22 1.898 6.210 5.379 1.00 0.00 O ATOM 326 CB ARG A 22 4.712 5.126 5.785 1.00 0.00 C ATOM 327 CG ARG A 22 6.112 5.607 6.144 1.00 0.00 C ATOM 328 CD ARG A 22 6.589 6.661 5.203 1.00 0.00 C ATOM 329 NE ARG A 22 5.680 7.797 5.147 1.00 0.00 N ATOM 330 CZ ARG A 22 5.922 8.891 4.420 1.00 0.00 C ATOM 331 NH1 ARG A 22 7.105 9.101 3.851 1.00 0.00 N ATOM 332 NH2 ARG A 22 4.972 9.820 4.307 1.00 0.00 N ATOM 0 H ARG A 22 3.719 3.541 7.727 1.00 0.00 H new ATOM 0 HA ARG A 22 3.819 6.446 7.213 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.742 4.048 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.417 5.581 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.113 5.999 7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.802 4.764 6.127 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.577 7.003 5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.697 6.234 4.206 1.00 0.00 H new ATOM 0 HE ARG A 22 4.817 7.755 5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.854 8.418 3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.264 9.945 3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.074 9.690 4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.144 10.660 3.755 1.00 0.00 H new ATOM 346 N GLY A 23 1.562 4.265 6.467 1.00 0.00 N ATOM 347 CA GLY A 23 0.344 3.927 5.745 1.00 0.00 C ATOM 348 C GLY A 23 0.681 3.343 4.377 1.00 0.00 C ATOM 349 O GLY A 23 0.180 3.805 3.353 1.00 0.00 O ATOM 0 H GLY A 23 1.827 3.588 7.182 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.240 3.208 6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.274 4.817 5.625 1.00 0.00 H new ATOM 353 N GLU A 24 1.621 2.405 4.374 1.00 0.00 N ATOM 354 CA GLU A 24 2.227 1.927 3.134 1.00 0.00 C ATOM 355 C GLU A 24 1.967 0.428 2.974 1.00 0.00 C ATOM 356 O GLU A 24 1.704 -0.270 3.951 1.00 0.00 O ATOM 357 CB GLU A 24 3.717 2.234 3.197 1.00 0.00 C ATOM 358 CG GLU A 24 4.546 1.709 2.056 1.00 0.00 C ATOM 359 CD GLU A 24 5.848 2.403 1.764 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.929 3.497 1.233 1.00 0.00 O ATOM 361 OE2 GLU A 24 6.816 1.822 2.299 1.00 0.00 O ATOM 0 H GLU A 24 1.982 1.959 5.217 1.00 0.00 H new ATOM 0 HA GLU A 24 1.793 2.425 2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.844 3.316 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.113 1.825 4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.762 0.659 2.253 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.936 1.745 1.153 1.00 0.00 H new ATOM 368 N ILE A 25 2.240 -0.069 1.772 1.00 0.00 N ATOM 369 CA ILE A 25 2.337 -1.501 1.532 1.00 0.00 C ATOM 370 C ILE A 25 3.556 -1.807 0.662 1.00 0.00 C ATOM 371 O ILE A 25 3.696 -1.260 -0.432 1.00 0.00 O ATOM 372 CB ILE A 25 1.011 -2.047 0.883 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.212 -1.397 1.579 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.934 -3.590 0.899 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.683 -0.071 0.933 1.00 0.00 C ATOM 0 H ILE A 25 2.399 0.506 0.944 1.00 0.00 H new ATOM 0 HA ILE A 25 2.467 -2.012 2.486 1.00 0.00 H new ATOM 0 HB ILE A 25 1.007 -1.766 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.040 -2.106 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.036 -1.210 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.000 -3.912 0.440 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.774 -4.002 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.974 -3.946 1.929 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.542 0.316 1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.127 0.658 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.966 -0.252 -0.104 1.00 0.00 H new ATOM 387 N VAL A 26 4.529 -2.476 1.274 1.00 0.00 N ATOM 388 CA VAL A 26 5.826 -2.686 0.657 1.00 0.00 C ATOM 389 C VAL A 26 5.960 -4.136 0.180 1.00 0.00 C ATOM 390 O VAL A 26 5.281 -5.024 0.695 1.00 0.00 O ATOM 391 CB VAL A 26 6.968 -2.256 1.597 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.306 -2.127 0.875 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.634 -0.976 2.346 1.00 0.00 C ATOM 0 H VAL A 26 4.438 -2.883 2.205 1.00 0.00 H new ATOM 0 HA VAL A 26 5.905 -2.050 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 26 7.072 -3.057 2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.075 -1.822 1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.577 -3.088 0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.223 -1.379 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.466 -0.708 2.998 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.459 -0.172 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.737 -1.129 2.947 1.00 0.00 H new ATOM 403 N CYS A 27 7.007 -4.377 -0.599 1.00 0.00 N ATOM 404 CA CYS A 27 7.477 -5.734 -0.867 1.00 0.00 C ATOM 405 C CYS A 27 8.168 -6.303 0.367 1.00 0.00 C ATOM 406 O CYS A 27 8.805 -5.574 1.125 1.00 0.00 O ATOM 407 CB CYS A 27 8.397 -5.751 -2.086 1.00 0.00 C ATOM 408 SG CYS A 27 8.750 -7.398 -2.742 1.00 0.00 S ATOM 0 H CYS A 27 7.551 -3.647 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 27 6.621 -6.369 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.944 -5.150 -2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.339 -5.271 -1.820 1.00 0.00 H new ATOM 0 HG CYS A 27 8.471 -7.429 -4.011 1.00 0.00 H new ATOM 413 N ALA A 28 8.148 -7.627 0.471 1.00 0.00 N ATOM 414 CA ALA A 28 8.937 -8.335 1.470 1.00 0.00 C ATOM 415 C ALA A 28 10.124 -9.032 0.812 1.00 0.00 C ATOM 416 O ALA A 28 10.602 -10.056 1.294 1.00 0.00 O ATOM 417 CB ALA A 28 8.062 -9.332 2.224 1.00 0.00 C ATOM 0 H ALA A 28 7.590 -8.234 -0.129 1.00 0.00 H new ATOM 0 HA ALA A 28 9.326 -7.614 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.664 -9.855 2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.251 -8.801 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.645 -10.054 1.522 1.00 0.00 H new ATOM 423 N LYS A 29 10.475 -8.548 -0.374 1.00 0.00 N ATOM 424 CA LYS A 29 11.531 -9.149 -1.172 1.00 0.00 C ATOM 425 C LYS A 29 12.542 -8.093 -1.606 1.00 0.00 C ATOM 426 O LYS A 29 13.626 -7.985 -1.033 1.00 0.00 O ATOM 427 CB LYS A 29 10.987 -9.866 -2.406 1.00 0.00 C ATOM 428 CG LYS A 29 11.499 -11.297 -2.572 1.00 0.00 C ATOM 429 CD LYS A 29 13.012 -11.400 -2.523 1.00 0.00 C ATOM 430 CE LYS A 29 13.530 -12.611 -1.867 1.00 0.00 C ATOM 431 NZ LYS A 29 13.023 -12.734 -0.477 1.00 0.00 N ATOM 0 H LYS A 29 10.038 -7.734 -0.805 1.00 0.00 H new ATOM 0 HA LYS A 29 12.020 -9.890 -0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.899 -9.885 -2.352 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.252 -9.291 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.073 -11.922 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.145 -11.695 -3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.397 -11.363 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.404 -10.526 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.239 -13.490 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 29 14.620 -12.583 -1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.703 -13.276 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.904 -11.786 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.107 -13.226 -0.484 1.00 0.00 H new ATOM 445 N CYS A 30 12.195 -7.340 -2.651 1.00 0.00 N ATOM 446 CA CYS A 30 13.220 -6.660 -3.450 1.00 0.00 C ATOM 447 C CYS A 30 13.507 -5.263 -2.922 1.00 0.00 C ATOM 448 O CYS A 30 14.405 -4.572 -3.411 1.00 0.00 O ATOM 449 CB CYS A 30 12.904 -6.699 -4.929 1.00 0.00 C ATOM 450 SG CYS A 30 11.423 -5.813 -5.465 1.00 0.00 S ATOM 0 H CYS A 30 11.235 -7.186 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 30 14.151 -7.216 -3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.758 -6.293 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.804 -7.742 -5.228 1.00 0.00 H new ATOM 0 HG CYS A 30 10.466 -6.664 -5.690 1.00 0.00 H new ATOM 455 N GLY A 31 12.744 -4.842 -1.913 1.00 0.00 N ATOM 456 CA GLY A 31 12.599 -3.412 -1.628 1.00 0.00 C ATOM 457 C GLY A 31 11.863 -2.758 -2.832 1.00 0.00 C ATOM 458 O GLY A 31 12.449 -1.930 -3.522 1.00 0.00 O ATOM 0 H GLY A 31 12.224 -5.458 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.034 -3.261 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.576 -2.951 -1.482 1.00 0.00 H new ATOM 462 N TYR A 32 10.538 -2.829 -2.719 1.00 0.00 N ATOM 463 CA TYR A 32 9.656 -2.004 -3.530 1.00 0.00 C ATOM 464 C TYR A 32 8.333 -1.771 -2.801 1.00 0.00 C ATOM 465 O TYR A 32 7.606 -2.721 -2.511 1.00 0.00 O ATOM 466 CB TYR A 32 9.418 -2.637 -4.916 1.00 0.00 C ATOM 467 CG TYR A 32 8.449 -1.882 -5.794 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.721 -0.570 -6.181 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.267 -2.471 -6.250 1.00 0.00 C ATOM 470 CE1 TYR A 32 7.836 0.149 -6.979 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.374 -1.768 -7.058 1.00 0.00 C ATOM 472 CZ TYR A 32 6.655 -0.447 -7.401 1.00 0.00 C ATOM 473 OH TYR A 32 5.787 0.305 -8.143 1.00 0.00 O ATOM 0 H TYR A 32 10.055 -3.452 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 32 10.139 -1.040 -3.689 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.374 -2.714 -5.435 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.047 -3.653 -4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.638 -0.102 -5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.041 -3.490 -5.972 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.066 1.164 -7.268 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.472 -2.243 -7.415 1.00 0.00 H new ATOM 0 HH TYR A 32 5.002 -0.234 -8.373 1.00 0.00 H new ATOM 483 N VAL A 33 7.946 -0.501 -2.712 1.00 0.00 N ATOM 484 CA VAL A 33 6.608 -0.132 -2.290 1.00 0.00 C ATOM 485 C VAL A 33 5.621 -0.297 -3.453 1.00 0.00 C ATOM 486 O VAL A 33 5.995 -0.112 -4.611 1.00 0.00 O ATOM 487 CB VAL A 33 6.578 1.279 -1.674 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.170 1.705 -1.266 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.539 1.405 -0.504 1.00 0.00 C ATOM 0 H VAL A 33 8.550 0.292 -2.930 1.00 0.00 H new ATOM 0 HA VAL A 33 6.291 -0.809 -1.497 1.00 0.00 H new ATOM 0 HB VAL A 33 6.910 1.960 -2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.203 2.707 -0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.522 1.706 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.778 1.006 -0.526 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.487 2.415 -0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.266 0.688 0.270 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.555 1.202 -0.844 1.00 0.00 H new ATOM 499 N ILE A 34 4.345 -0.251 -3.089 1.00 0.00 N ATOM 500 CA ILE A 34 3.262 -0.131 -4.063 1.00 0.00 C ATOM 501 C ILE A 34 2.381 1.062 -3.690 1.00 0.00 C ATOM 502 O ILE A 34 2.287 2.029 -4.446 1.00 0.00 O ATOM 503 CB ILE A 34 2.476 -1.489 -4.135 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.364 -2.535 -4.873 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.072 -1.392 -4.760 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.279 -3.966 -4.294 1.00 0.00 C ATOM 0 H ILE A 34 4.031 -0.295 -2.119 1.00 0.00 H new ATOM 0 HA ILE A 34 3.650 0.062 -5.063 1.00 0.00 H new ATOM 0 HB ILE A 34 2.281 -1.804 -3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.074 -2.563 -5.923 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.401 -2.203 -4.837 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.608 -2.378 -4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.460 -0.706 -4.174 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.154 -1.023 -5.782 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.928 -4.629 -4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.599 -3.956 -3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.251 -4.323 -4.355 1.00 0.00 H new ATOM 518 N GLU A 35 1.573 0.868 -2.653 1.00 0.00 N ATOM 519 CA GLU A 35 0.424 1.731 -2.395 1.00 0.00 C ATOM 520 C GLU A 35 0.769 2.748 -1.309 1.00 0.00 C ATOM 521 O GLU A 35 1.554 2.459 -0.407 1.00 0.00 O ATOM 522 CB GLU A 35 -0.744 0.843 -1.989 1.00 0.00 C ATOM 523 CG GLU A 35 -1.765 0.570 -3.063 1.00 0.00 C ATOM 524 CD GLU A 35 -2.581 1.731 -3.559 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.254 2.440 -4.495 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.711 1.770 -3.026 1.00 0.00 O ATOM 0 H GLU A 35 1.693 0.117 -1.974 1.00 0.00 H new ATOM 0 HA GLU A 35 0.151 2.297 -3.286 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.347 -0.111 -1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.250 1.306 -1.142 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.246 0.135 -3.917 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.453 -0.188 -2.688 1.00 0.00 H new