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 106:sc= -1.37! USER MOD Set 1.2: A 11 CYS SG : rot -51:sc= -0.454 USER MOD Set 1.3: A 27 CYS SG : rot 142:sc= 0.502 USER MOD Set 1.4: A 30 CYS SG : rot -43:sc= -0.371 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= 0.642 (180deg=0.0868) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.341 -8.827 -5.374 1.00 0.00 N ATOM 112 CA VAL A 7 1.639 -9.336 -5.795 1.00 0.00 C ATOM 113 C VAL A 7 2.637 -8.185 -5.945 1.00 0.00 C ATOM 114 O VAL A 7 2.253 -7.017 -5.883 1.00 0.00 O ATOM 115 CB VAL A 7 1.496 -10.181 -7.078 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.521 -11.338 -6.911 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.121 -9.321 -8.276 1.00 0.00 C ATOM 0 HA VAL A 7 2.037 -10.000 -5.027 1.00 0.00 H new ATOM 0 HB VAL A 7 2.477 -10.617 -7.268 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.459 -11.899 -7.844 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.870 -11.996 -6.115 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.465 -10.949 -6.655 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.029 -9.950 -9.161 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.170 -8.824 -8.084 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.895 -8.572 -8.442 1.00 0.00 H new ATOM 127 N CYS A 8 3.797 -8.536 -6.504 1.00 0.00 N ATOM 128 CA CYS A 8 4.806 -7.556 -6.866 1.00 0.00 C ATOM 129 C CYS A 8 4.940 -7.508 -8.411 1.00 0.00 C ATOM 130 O CYS A 8 5.662 -8.327 -9.007 1.00 0.00 O ATOM 131 CB CYS A 8 6.150 -7.872 -6.227 1.00 0.00 C ATOM 132 SG CYS A 8 7.366 -6.532 -6.324 1.00 0.00 S ATOM 0 H CYS A 8 4.056 -9.500 -6.714 1.00 0.00 H new ATOM 0 HA CYS A 8 4.491 -6.582 -6.492 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.989 -8.123 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.566 -8.758 -6.707 1.00 0.00 H new ATOM 0 HG CYS A 8 7.492 -5.975 -5.156 1.00 0.00 H new ATOM 137 N PRO A 9 4.611 -6.306 -8.949 1.00 0.00 N ATOM 138 CA PRO A 9 4.900 -5.956 -10.360 1.00 0.00 C ATOM 139 C PRO A 9 6.386 -5.798 -10.669 1.00 0.00 C ATOM 140 O PRO A 9 6.762 -5.507 -11.805 1.00 0.00 O ATOM 141 CB PRO A 9 4.095 -4.697 -10.669 1.00 0.00 C ATOM 142 CG PRO A 9 3.127 -4.469 -9.545 1.00 0.00 C ATOM 143 CD PRO A 9 3.621 -5.330 -8.394 1.00 0.00 C ATOM 0 HA PRO A 9 4.601 -6.779 -11.010 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.759 -3.839 -10.778 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.561 -4.810 -11.613 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.097 -3.417 -9.262 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.115 -4.749 -9.837 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.083 -4.712 -7.625 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.789 -5.854 -7.924 1.00 0.00 H new ATOM 151 N ALA A 10 7.180 -5.735 -9.600 1.00 0.00 N ATOM 152 CA ALA A 10 8.625 -5.601 -9.738 1.00 0.00 C ATOM 153 C ALA A 10 9.273 -6.969 -9.902 1.00 0.00 C ATOM 154 O ALA A 10 9.590 -7.390 -11.014 1.00 0.00 O ATOM 155 CB ALA A 10 9.208 -4.844 -8.550 1.00 0.00 C ATOM 0 H ALA A 10 6.847 -5.774 -8.637 1.00 0.00 H new ATOM 0 HA ALA A 10 8.840 -5.022 -10.636 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.288 -4.754 -8.670 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.764 -3.850 -8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.990 -5.387 -7.630 1.00 0.00 H new ATOM 161 N CYS A 11 9.349 -7.713 -8.797 1.00 0.00 N ATOM 162 CA CYS A 11 10.179 -8.909 -8.754 1.00 0.00 C ATOM 163 C CYS A 11 9.413 -10.151 -9.197 1.00 0.00 C ATOM 164 O CYS A 11 9.911 -11.273 -8.975 1.00 0.00 O ATOM 165 CB CYS A 11 10.858 -9.081 -7.404 1.00 0.00 C ATOM 166 SG CYS A 11 9.769 -9.325 -5.987 1.00 0.00 S ATOM 0 H CYS A 11 8.850 -7.508 -7.931 1.00 0.00 H new ATOM 0 HA CYS A 11 10.980 -8.773 -9.481 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.534 -9.934 -7.467 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.473 -8.201 -7.216 1.00 0.00 H new ATOM 0 HG CYS A 11 8.858 -8.398 -5.975 1.00 0.00 H new ATOM 171 N GLU A 12 8.106 -9.990 -9.357 1.00 0.00 N ATOM 172 CA GLU A 12 7.185 -11.101 -9.539 1.00 0.00 C ATOM 173 C GLU A 12 7.281 -12.082 -8.370 1.00 0.00 C ATOM 174 O GLU A 12 7.195 -13.296 -8.565 1.00 0.00 O ATOM 175 CB GLU A 12 7.445 -11.748 -10.880 1.00 0.00 C ATOM 176 CG GLU A 12 8.599 -12.706 -10.984 1.00 0.00 C ATOM 177 CD GLU A 12 9.849 -12.226 -11.669 1.00 0.00 C ATOM 178 OE1 GLU A 12 9.594 -11.579 -12.707 1.00 0.00 O ATOM 179 OE2 GLU A 12 10.965 -12.327 -11.194 1.00 0.00 O ATOM 0 H GLU A 12 7.653 -9.076 -9.364 1.00 0.00 H new ATOM 0 HA GLU A 12 6.157 -10.739 -9.542 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.541 -12.280 -11.176 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.602 -10.954 -11.610 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.868 -13.017 -9.975 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.250 -13.595 -11.509 1.00 0.00 H new ATOM 186 N SER A 13 7.180 -11.536 -7.161 1.00 0.00 N ATOM 187 CA SER A 13 6.893 -12.326 -5.975 1.00 0.00 C ATOM 188 C SER A 13 5.829 -11.641 -5.119 1.00 0.00 C ATOM 189 O SER A 13 5.626 -10.431 -5.223 1.00 0.00 O ATOM 190 CB SER A 13 8.150 -12.613 -5.163 1.00 0.00 C ATOM 191 OG SER A 13 8.670 -13.901 -5.452 1.00 0.00 O ATOM 0 H SER A 13 7.295 -10.539 -6.980 1.00 0.00 H new ATOM 0 HA SER A 13 6.503 -13.288 -6.307 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.905 -11.857 -5.379 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.922 -12.541 -4.099 1.00 0.00 H new ATOM 0 HG SER A 13 9.477 -14.056 -4.917 1.00 0.00 H new ATOM 197 N ALA A 14 5.018 -12.458 -4.453 1.00 0.00 N ATOM 198 CA ALA A 14 3.724 -12.014 -3.939 1.00 0.00 C ATOM 199 C ALA A 14 3.855 -11.395 -2.547 1.00 0.00 C ATOM 200 O ALA A 14 2.859 -10.946 -1.971 1.00 0.00 O ATOM 201 CB ALA A 14 2.754 -13.190 -3.910 1.00 0.00 C ATOM 0 H ALA A 14 5.234 -13.435 -4.256 1.00 0.00 H new ATOM 0 HA ALA A 14 3.338 -11.242 -4.605 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.790 -12.857 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.627 -13.582 -4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.151 -13.973 -3.264 1.00 0.00 H new ATOM 207 N GLU A 15 4.994 -11.667 -1.920 1.00 0.00 N ATOM 208 CA GLU A 15 5.214 -11.321 -0.526 1.00 0.00 C ATOM 209 C GLU A 15 5.301 -9.799 -0.369 1.00 0.00 C ATOM 210 O GLU A 15 6.384 -9.227 -0.499 1.00 0.00 O ATOM 211 CB GLU A 15 6.498 -12.000 -0.065 1.00 0.00 C ATOM 212 CG GLU A 15 6.645 -13.450 -0.442 1.00 0.00 C ATOM 213 CD GLU A 15 7.234 -13.765 -1.791 1.00 0.00 C ATOM 214 OE1 GLU A 15 6.589 -13.776 -2.825 1.00 0.00 O ATOM 215 OE2 GLU A 15 8.394 -14.221 -1.696 1.00 0.00 O ATOM 0 H GLU A 15 5.786 -12.132 -2.364 1.00 0.00 H new ATOM 0 HA GLU A 15 4.383 -11.665 0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.345 -11.450 -0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.560 -11.918 1.020 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.263 -13.933 0.315 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.659 -13.912 -0.390 1.00 0.00 H new ATOM 222 N LEU A 16 4.259 -9.246 0.247 1.00 0.00 N ATOM 223 CA LEU A 16 4.233 -7.834 0.596 1.00 0.00 C ATOM 224 C LEU A 16 3.873 -7.655 2.068 1.00 0.00 C ATOM 225 O LEU A 16 3.610 -8.628 2.774 1.00 0.00 O ATOM 226 CB LEU A 16 3.268 -7.125 -0.368 1.00 0.00 C ATOM 227 CG LEU A 16 3.287 -7.578 -1.818 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.350 -6.735 -2.669 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.715 -7.468 -2.343 1.00 0.00 C ATOM 0 H LEU A 16 3.419 -9.760 0.514 1.00 0.00 H new ATOM 0 HA LEU A 16 5.217 -7.378 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.255 -7.251 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.488 -6.058 -0.343 1.00 0.00 H new ATOM 0 HG LEU A 16 2.943 -8.611 -1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.385 -7.082 -3.702 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.332 -6.827 -2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.660 -5.691 -2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.746 -7.790 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.050 -6.433 -2.273 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.371 -8.102 -1.747 1.00 0.00 H new ATOM 241 N ILE A 17 4.043 -6.429 2.548 1.00 0.00 N ATOM 242 CA ILE A 17 3.909 -6.128 3.966 1.00 0.00 C ATOM 243 C ILE A 17 3.509 -4.668 4.165 1.00 0.00 C ATOM 244 O ILE A 17 3.734 -3.830 3.293 1.00 0.00 O ATOM 245 CB ILE A 17 5.246 -6.474 4.726 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.446 -5.896 3.931 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.401 -7.985 5.000 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.825 -6.128 4.594 1.00 0.00 C ATOM 0 H ILE A 17 4.276 -5.622 1.970 1.00 0.00 H new ATOM 0 HA ILE A 17 3.117 -6.747 4.388 1.00 0.00 H new ATOM 0 HB ILE A 17 5.215 -6.008 5.711 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.455 -6.342 2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.296 -4.825 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.339 -8.165 5.525 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.569 -8.331 5.614 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.404 -8.528 4.055 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.606 -5.692 3.971 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.840 -5.658 5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.002 -7.198 4.701 1.00 0.00 H new ATOM 260 N TYR A 18 2.782 -4.420 5.249 1.00 0.00 N ATOM 261 CA TYR A 18 2.115 -3.142 5.454 1.00 0.00 C ATOM 262 C TYR A 18 2.855 -2.321 6.508 1.00 0.00 C ATOM 263 O TYR A 18 3.691 -2.846 7.241 1.00 0.00 O ATOM 264 CB TYR A 18 0.638 -3.344 5.853 1.00 0.00 C ATOM 265 CG TYR A 18 -0.248 -2.151 5.579 1.00 0.00 C ATOM 266 CD1 TYR A 18 -0.245 -1.056 6.443 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.162 -2.150 4.521 1.00 0.00 C ATOM 268 CE1 TYR A 18 -1.076 0.038 6.228 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.999 -1.061 4.290 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.979 0.017 5.173 1.00 0.00 C ATOM 271 OH TYR A 18 -2.819 1.085 5.026 1.00 0.00 O ATOM 0 H TYR A 18 2.640 -5.092 6.003 1.00 0.00 H new ATOM 0 HA TYR A 18 2.132 -2.593 4.512 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.243 -4.206 5.316 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.590 -3.581 6.916 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.416 -1.058 7.297 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.220 -3.010 3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.020 0.899 6.878 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.658 -1.052 3.434 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.398 0.941 4.248 1.00 0.00 H new ATOM 281 N ASP A 19 2.673 -1.006 6.433 1.00 0.00 N ATOM 282 CA ASP A 19 3.430 -0.073 7.247 1.00 0.00 C ATOM 283 C ASP A 19 2.507 1.066 7.731 1.00 0.00 C ATOM 284 O ASP A 19 2.434 2.143 7.123 1.00 0.00 O ATOM 285 CB ASP A 19 4.685 0.422 6.541 1.00 0.00 C ATOM 286 CG ASP A 19 5.959 0.171 7.329 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.483 -0.952 7.345 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.418 1.146 7.962 1.00 0.00 O ATOM 0 H ASP A 19 1.999 -0.563 5.808 1.00 0.00 H new ATOM 0 HA ASP A 19 3.797 -0.595 8.131 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.764 -0.068 5.571 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.589 1.491 6.351 1.00 0.00 H new ATOM 293 N PRO A 20 1.705 0.751 8.768 1.00 0.00 N ATOM 294 CA PRO A 20 0.617 1.646 9.237 1.00 0.00 C ATOM 295 C PRO A 20 1.110 3.015 9.701 1.00 0.00 C ATOM 296 O PRO A 20 0.311 3.899 10.006 1.00 0.00 O ATOM 297 CB PRO A 20 -0.130 0.887 10.327 1.00 0.00 C ATOM 298 CG PRO A 20 0.381 -0.524 10.364 1.00 0.00 C ATOM 299 CD PRO A 20 1.669 -0.517 9.553 1.00 0.00 C ATOM 0 HA PRO A 20 -0.049 1.887 8.408 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.019 1.369 11.293 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -1.202 0.896 10.128 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.565 -0.847 11.389 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.346 -1.215 9.938 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.535 -0.584 10.211 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.707 -1.380 8.888 1.00 0.00 H new ATOM 307 N GLU A 21 2.405 3.070 10.001 1.00 0.00 N ATOM 308 CA GLU A 21 3.023 4.284 10.516 1.00 0.00 C ATOM 309 C GLU A 21 3.269 5.272 9.374 1.00 0.00 C ATOM 310 O GLU A 21 2.864 6.431 9.454 1.00 0.00 O ATOM 311 CB GLU A 21 4.322 3.894 11.208 1.00 0.00 C ATOM 312 CG GLU A 21 4.182 2.989 12.404 1.00 0.00 C ATOM 313 CD GLU A 21 4.526 1.537 12.223 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.889 0.769 11.524 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.632 1.252 12.733 1.00 0.00 O ATOM 0 H GLU A 21 3.047 2.284 9.895 1.00 0.00 H new ATOM 0 HA GLU A 21 2.368 4.778 11.234 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.967 3.404 10.479 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.831 4.805 11.523 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.811 3.386 13.201 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.151 3.049 12.752 1.00 0.00 H new ATOM 322 N ARG A 22 3.672 4.719 8.234 1.00 0.00 N ATOM 323 CA ARG A 22 3.845 5.497 7.019 1.00 0.00 C ATOM 324 C ARG A 22 2.523 5.606 6.263 1.00 0.00 C ATOM 325 O ARG A 22 2.315 6.543 5.494 1.00 0.00 O ATOM 326 CB ARG A 22 4.917 4.892 6.101 1.00 0.00 C ATOM 327 CG ARG A 22 6.349 5.113 6.565 1.00 0.00 C ATOM 328 CD ARG A 22 7.130 5.912 5.579 1.00 0.00 C ATOM 329 NE ARG A 22 7.031 7.343 5.829 1.00 0.00 N ATOM 330 CZ ARG A 22 7.855 8.240 5.283 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.949 7.870 4.625 1.00 0.00 N ATOM 332 NH2 ARG A 22 7.602 9.539 5.447 1.00 0.00 N ATOM 0 H ARG A 22 3.885 3.727 8.130 1.00 0.00 H new ATOM 0 HA ARG A 22 4.177 6.491 7.317 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.739 3.820 6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.803 5.316 5.103 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.345 5.625 7.527 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.835 4.149 6.719 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.177 5.610 5.617 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.772 5.695 4.573 1.00 0.00 H new ATOM 0 HE ARG A 22 6.296 7.677 6.452 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.175 6.880 4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.562 8.576 4.217 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.787 9.836 5.984 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.223 10.235 5.035 1.00 0.00 H new ATOM 346 N GLY A 23 1.725 4.548 6.357 1.00 0.00 N ATOM 347 CA GLY A 23 0.567 4.374 5.490 1.00 0.00 C ATOM 348 C GLY A 23 0.995 3.804 4.141 1.00 0.00 C ATOM 349 O GLY A 23 0.794 4.432 3.102 1.00 0.00 O ATOM 0 H GLY A 23 1.861 3.794 7.030 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.152 3.706 5.963 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.066 5.331 5.345 1.00 0.00 H new ATOM 353 N GLU A 24 1.725 2.696 4.197 1.00 0.00 N ATOM 354 CA GLU A 24 2.413 2.167 3.024 1.00 0.00 C ATOM 355 C GLU A 24 2.327 0.640 3.013 1.00 0.00 C ATOM 356 O GLU A 24 2.547 -0.005 4.037 1.00 0.00 O ATOM 357 CB GLU A 24 3.859 2.645 3.074 1.00 0.00 C ATOM 358 CG GLU A 24 4.506 2.922 1.744 1.00 0.00 C ATOM 359 CD GLU A 24 4.225 4.248 1.093 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.156 5.301 1.701 1.00 0.00 O ATOM 361 OE2 GLU A 24 3.904 4.120 -0.108 1.00 0.00 O ATOM 0 H GLU A 24 1.856 2.145 5.045 1.00 0.00 H new ATOM 0 HA GLU A 24 1.947 2.524 2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.900 3.555 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.452 1.893 3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.585 2.832 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.200 2.137 1.052 1.00 0.00 H new ATOM 368 N ILE A 25 2.224 0.087 1.810 1.00 0.00 N ATOM 369 CA ILE A 25 2.428 -1.339 1.593 1.00 0.00 C ATOM 370 C ILE A 25 3.658 -1.561 0.713 1.00 0.00 C ATOM 371 O ILE A 25 3.940 -0.758 -0.176 1.00 0.00 O ATOM 372 CB ILE A 25 1.142 -1.996 0.968 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.122 -1.425 1.661 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.181 -3.540 1.013 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.653 -0.112 1.035 1.00 0.00 C ATOM 0 H ILE A 25 1.998 0.610 0.964 1.00 0.00 H new ATOM 0 HA ILE A 25 2.606 -1.824 2.553 1.00 0.00 H new ATOM 0 HB ILE A 25 1.109 -1.737 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.912 -2.176 1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.103 -1.247 2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.269 -3.940 0.569 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.045 -3.899 0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.256 -3.872 2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.538 0.219 1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.118 0.657 1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.913 -0.286 -0.009 1.00 0.00 H new ATOM 387 N VAL A 26 4.463 -2.546 1.099 1.00 0.00 N ATOM 388 CA VAL A 26 5.778 -2.736 0.502 1.00 0.00 C ATOM 389 C VAL A 26 5.964 -4.199 0.092 1.00 0.00 C ATOM 390 O VAL A 26 5.263 -5.079 0.591 1.00 0.00 O ATOM 391 CB VAL A 26 6.888 -2.224 1.440 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.231 -2.077 0.732 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.497 -0.928 2.130 1.00 0.00 C ATOM 0 H VAL A 26 4.227 -3.225 1.823 1.00 0.00 H new ATOM 0 HA VAL A 26 5.852 -2.139 -0.407 1.00 0.00 H new ATOM 0 HB VAL A 26 7.009 -2.989 2.207 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.977 -1.713 1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.544 -3.045 0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.133 -1.367 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.308 -0.603 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.304 -0.160 1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.597 -1.089 2.724 1.00 0.00 H new ATOM 403 N CYS A 27 7.124 -4.451 -0.510 1.00 0.00 N ATOM 404 CA CYS A 27 7.537 -5.811 -0.847 1.00 0.00 C ATOM 405 C CYS A 27 8.553 -6.306 0.181 1.00 0.00 C ATOM 406 O CYS A 27 9.557 -5.647 0.439 1.00 0.00 O ATOM 407 CB CYS A 27 8.069 -5.872 -2.270 1.00 0.00 C ATOM 408 SG CYS A 27 8.395 -7.526 -2.923 1.00 0.00 S ATOM 0 H CYS A 27 7.795 -3.730 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 27 6.676 -6.478 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.352 -5.378 -2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.993 -5.296 -2.316 1.00 0.00 H new ATOM 0 HG CYS A 27 8.062 -7.570 -4.179 1.00 0.00 H new ATOM 413 N ALA A 28 8.387 -7.567 0.569 1.00 0.00 N ATOM 414 CA ALA A 28 9.316 -8.222 1.476 1.00 0.00 C ATOM 415 C ALA A 28 10.341 -9.042 0.693 1.00 0.00 C ATOM 416 O ALA A 28 10.913 -9.996 1.220 1.00 0.00 O ATOM 417 CB ALA A 28 8.555 -9.107 2.462 1.00 0.00 C ATOM 0 H ALA A 28 7.612 -8.156 0.266 1.00 0.00 H new ATOM 0 HA ALA A 28 9.851 -7.458 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.261 -9.592 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.863 -8.495 3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.997 -9.866 1.914 1.00 0.00 H new ATOM 423 N LYS A 29 10.420 -8.774 -0.607 1.00 0.00 N ATOM 424 CA LYS A 29 11.032 -9.708 -1.548 1.00 0.00 C ATOM 425 C LYS A 29 11.979 -8.966 -2.488 1.00 0.00 C ATOM 426 O LYS A 29 13.044 -9.480 -2.834 1.00 0.00 O ATOM 427 CB LYS A 29 9.982 -10.452 -2.371 1.00 0.00 C ATOM 428 CG LYS A 29 9.989 -11.968 -2.165 1.00 0.00 C ATOM 429 CD LYS A 29 11.356 -12.591 -2.384 1.00 0.00 C ATOM 430 CE LYS A 29 11.428 -14.036 -2.109 1.00 0.00 C ATOM 431 NZ LYS A 29 11.046 -14.342 -0.707 1.00 0.00 N ATOM 0 H LYS A 29 10.068 -7.917 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 29 11.589 -10.440 -0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.995 -10.066 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.145 -10.238 -3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.651 -12.193 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.274 -12.425 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.658 -12.417 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.079 -12.078 -1.750 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.768 -14.571 -2.792 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.440 -14.394 -2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.461 -15.253 -0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.399 -13.592 -0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.010 -14.396 -0.633 1.00 0.00 H new ATOM 445 N CYS A 30 11.712 -7.670 -2.657 1.00 0.00 N ATOM 446 CA CYS A 30 12.698 -6.736 -3.173 1.00 0.00 C ATOM 447 C CYS A 30 12.813 -5.492 -2.303 1.00 0.00 C ATOM 448 O CYS A 30 13.612 -4.597 -2.597 1.00 0.00 O ATOM 449 CB CYS A 30 12.470 -6.409 -4.641 1.00 0.00 C ATOM 450 SG CYS A 30 10.906 -5.602 -5.039 1.00 0.00 S ATOM 0 H CYS A 30 10.810 -7.246 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 30 13.665 -7.236 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.283 -5.768 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.534 -7.335 -5.213 1.00 0.00 H new ATOM 0 HG CYS A 30 9.943 -6.170 -4.375 1.00 0.00 H new ATOM 455 N GLY A 31 11.793 -5.299 -1.460 1.00 0.00 N ATOM 456 CA GLY A 31 11.769 -4.154 -0.559 1.00 0.00 C ATOM 457 C GLY A 31 10.871 -3.041 -1.094 1.00 0.00 C ATOM 458 O GLY A 31 10.850 -1.940 -0.532 1.00 0.00 O ATOM 0 H GLY A 31 10.984 -5.916 -1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.415 -4.469 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.782 -3.773 -0.425 1.00 0.00 H new ATOM 462 N TYR A 32 10.473 -3.212 -2.356 1.00 0.00 N ATOM 463 CA TYR A 32 9.800 -2.160 -3.103 1.00 0.00 C ATOM 464 C TYR A 32 8.426 -1.879 -2.489 1.00 0.00 C ATOM 465 O TYR A 32 7.580 -2.777 -2.446 1.00 0.00 O ATOM 466 CB TYR A 32 9.677 -2.518 -4.595 1.00 0.00 C ATOM 467 CG TYR A 32 8.902 -1.519 -5.424 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.303 -0.185 -5.479 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.806 -1.908 -6.198 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.633 0.741 -6.271 1.00 0.00 C ATOM 471 CE2 TYR A 32 7.116 -0.991 -6.989 1.00 0.00 C ATOM 472 CZ TYR A 32 7.553 0.331 -7.041 1.00 0.00 C ATOM 473 OH TYR A 32 6.945 1.259 -7.840 1.00 0.00 O ATOM 0 H TYR A 32 10.608 -4.076 -2.880 1.00 0.00 H new ATOM 0 HA TYR A 32 10.404 -1.255 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.678 -2.618 -5.014 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.196 -3.492 -4.682 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.152 0.136 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.487 -2.940 -6.183 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.951 1.773 -6.287 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.251 -1.302 -7.556 1.00 0.00 H new ATOM 0 HH TYR A 32 6.205 0.838 -8.325 1.00 0.00 H new ATOM 483 N VAL A 33 8.111 -0.587 -2.398 1.00 0.00 N ATOM 484 CA VAL A 33 6.774 -0.143 -2.045 1.00 0.00 C ATOM 485 C VAL A 33 5.759 -0.642 -3.077 1.00 0.00 C ATOM 486 O VAL A 33 6.098 -0.820 -4.247 1.00 0.00 O ATOM 487 CB VAL A 33 6.727 1.383 -1.841 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.321 1.888 -1.528 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.711 1.840 -0.776 1.00 0.00 C ATOM 0 H VAL A 33 8.773 0.171 -2.566 1.00 0.00 H new ATOM 0 HA VAL A 33 6.497 -0.582 -1.087 1.00 0.00 H new ATOM 0 HB VAL A 33 7.026 1.825 -2.792 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.344 2.969 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.653 1.639 -2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.960 1.416 -0.614 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.647 2.922 -0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.469 1.360 0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.723 1.566 -1.074 1.00 0.00 H new ATOM 499 N ILE A 34 4.491 -0.511 -2.704 1.00 0.00 N ATOM 500 CA ILE A 34 3.385 -0.818 -3.603 1.00 0.00 C ATOM 501 C ILE A 34 2.530 0.430 -3.809 1.00 0.00 C ATOM 502 O ILE A 34 2.508 1.009 -4.892 1.00 0.00 O ATOM 503 CB ILE A 34 2.553 -2.021 -3.012 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.447 -3.290 -3.012 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.207 -2.250 -3.723 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.584 -3.978 -4.391 1.00 0.00 C ATOM 0 H ILE A 34 4.202 -0.192 -1.779 1.00 0.00 H new ATOM 0 HA ILE A 34 3.760 -1.121 -4.580 1.00 0.00 H new ATOM 0 HB ILE A 34 2.273 -1.772 -1.989 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.441 -3.019 -2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.037 -4.008 -2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.691 -3.093 -3.263 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.591 -1.355 -3.634 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.384 -2.465 -4.777 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.225 -4.855 -4.298 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.599 -4.284 -4.744 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.024 -3.280 -5.103 1.00 0.00 H new ATOM 518 N GLU A 35 1.758 0.763 -2.780 1.00 0.00 N ATOM 519 CA GLU A 35 0.758 1.819 -2.880 1.00 0.00 C ATOM 520 C GLU A 35 0.927 2.811 -1.731 1.00 0.00 C ATOM 521 O GLU A 35 1.878 2.728 -0.958 1.00 0.00 O ATOM 522 CB GLU A 35 -0.616 1.164 -2.861 1.00 0.00 C ATOM 523 CG GLU A 35 -1.707 1.905 -3.587 1.00 0.00 C ATOM 524 CD GLU A 35 -2.965 2.220 -2.825 1.00 0.00 C ATOM 525 OE1 GLU A 35 -3.509 1.440 -2.063 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.274 3.428 -2.915 1.00 0.00 O ATOM 0 H GLU A 35 1.806 0.315 -1.865 1.00 0.00 H new ATOM 0 HA GLU A 35 0.876 2.381 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.529 0.168 -3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.921 1.033 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.290 2.845 -3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.984 1.320 -4.464 1.00 0.00 H new