USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 191 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 Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 123:sc= -0.567 USER MOD Single : A 33 ASN : amide:sc= -5.34 K(o=-5.3,f=-10!) USER MOD Single : A 35 TYR OH : rot -10:sc= -0.42 USER MOD ----------------------------------------------------------------- ATOM 124 N ASP A 10 -0.759 -10.405 -2.733 1.00 34.34 N ATOM 125 CA ASP A 10 0.493 -11.019 -2.305 1.00 54.23 C ATOM 126 C ASP A 10 0.474 -11.304 -0.807 1.00 23.31 C ATOM 127 O ASP A 10 1.092 -10.586 -0.020 1.00 13.15 O ATOM 128 CB ASP A 10 1.674 -10.110 -2.650 1.00 20.54 C ATOM 129 CG ASP A 10 2.653 -10.770 -3.601 1.00 4.14 C ATOM 130 OD1 ASP A 10 2.853 -11.997 -3.489 1.00 70.40 O ATOM 131 OD2 ASP A 10 3.221 -10.058 -4.456 1.00 30.31 O ATOM 0 HA ASP A 10 0.606 -11.965 -2.834 1.00 54.23 H new ATOM 0 HB2 ASP A 10 1.301 -9.189 -3.098 1.00 20.54 H new ATOM 0 HB3 ASP A 10 2.194 -9.831 -1.734 1.00 20.54 H new ATOM 136 N LEU A 11 -0.238 -12.356 -0.419 1.00 72.30 N ATOM 137 CA LEU A 11 -0.338 -12.737 0.986 1.00 53.23 C ATOM 138 C LEU A 11 -0.128 -14.237 1.160 1.00 65.42 C ATOM 139 O LEU A 11 0.988 -14.693 1.408 1.00 32.33 O ATOM 140 CB LEU A 11 -1.702 -12.333 1.548 1.00 75.22 C ATOM 141 CG LEU A 11 -2.023 -12.834 2.957 1.00 62.04 C ATOM 142 CD1 LEU A 11 -2.088 -11.671 3.935 1.00 71.24 C ATOM 143 CD2 LEU A 11 -3.331 -13.612 2.962 1.00 41.44 C ATOM 0 H LEU A 11 -0.755 -12.961 -1.057 1.00 72.30 H new ATOM 0 HA LEU A 11 0.444 -12.213 1.535 1.00 53.23 H new ATOM 0 HB2 LEU A 11 -1.765 -11.245 1.548 1.00 75.22 H new ATOM 0 HB3 LEU A 11 -2.474 -12.697 0.870 1.00 75.22 H new ATOM 0 HG LEU A 11 -1.224 -13.504 3.274 1.00 62.04 H new ATOM 0 HD11 LEU A 11 -2.317 -12.047 4.932 1.00 71.24 H new ATOM 0 HD12 LEU A 11 -1.127 -11.157 3.953 1.00 71.24 H new ATOM 0 HD13 LEU A 11 -2.866 -10.975 3.622 1.00 71.24 H new ATOM 0 HD21 LEU A 11 -3.543 -13.961 3.973 1.00 41.44 H new ATOM 0 HD22 LEU A 11 -4.140 -12.965 2.624 1.00 41.44 H new ATOM 0 HD23 LEU A 11 -3.248 -14.468 2.293 1.00 41.44 H new ATOM 155 N GLY A 12 -1.208 -15.001 1.025 1.00 24.24 N ATOM 156 CA GLY A 12 -1.119 -16.443 1.169 1.00 54.40 C ATOM 157 C GLY A 12 -0.908 -17.146 -0.157 1.00 53.53 C ATOM 158 O GLY A 12 0.116 -16.956 -0.814 1.00 3.23 O ATOM 0 H GLY A 12 -2.142 -14.648 0.819 1.00 24.24 H new ATOM 0 HA2 GLY A 12 -0.297 -16.688 1.841 1.00 54.40 H new ATOM 0 HA3 GLY A 12 -2.032 -16.816 1.633 1.00 54.40 H new ATOM 162 N THR A 13 -1.879 -17.962 -0.554 1.00 35.32 N ATOM 163 CA THR A 13 -1.794 -18.698 -1.809 1.00 33.53 C ATOM 164 C THR A 13 -1.749 -17.750 -3.001 1.00 2.51 C ATOM 165 O THR A 13 -1.208 -18.086 -4.055 1.00 71.22 O ATOM 166 CB THR A 13 -2.986 -19.660 -1.978 1.00 24.22 C ATOM 167 OG1 THR A 13 -4.217 -18.933 -1.903 1.00 42.14 O ATOM 168 CG2 THR A 13 -2.964 -20.742 -0.908 1.00 51.40 C ATOM 0 H THR A 13 -2.734 -18.130 -0.024 1.00 35.32 H new ATOM 0 HA THR A 13 -0.871 -19.277 -1.774 1.00 33.53 H new ATOM 0 HB THR A 13 -2.905 -20.136 -2.955 1.00 24.22 H new ATOM 0 HG1 THR A 13 -4.969 -19.551 -2.013 1.00 42.14 H new ATOM 0 HG21 THR A 13 -3.815 -21.409 -1.048 1.00 51.40 H new ATOM 0 HG22 THR A 13 -2.039 -21.313 -0.987 1.00 51.40 H new ATOM 0 HG23 THR A 13 -3.023 -20.280 0.078 1.00 51.40 H new ATOM 176 N LEU A 14 -2.319 -16.562 -2.828 1.00 23.12 N ATOM 177 CA LEU A 14 -2.342 -15.563 -3.890 1.00 54.33 C ATOM 178 C LEU A 14 -0.937 -15.050 -4.187 1.00 62.24 C ATOM 179 O LEU A 14 -0.685 -14.475 -5.247 1.00 52.10 O ATOM 180 CB LEU A 14 -3.251 -14.396 -3.500 1.00 11.13 C ATOM 181 CG LEU A 14 -3.890 -13.626 -4.656 1.00 61.22 C ATOM 182 CD1 LEU A 14 -5.050 -12.779 -4.157 1.00 73.24 C ATOM 183 CD2 LEU A 14 -2.854 -12.757 -5.355 1.00 33.02 C ATOM 0 H LEU A 14 -2.771 -16.268 -1.962 1.00 23.12 H new ATOM 0 HA LEU A 14 -2.734 -16.036 -4.791 1.00 54.33 H new ATOM 0 HB2 LEU A 14 -4.047 -14.780 -2.862 1.00 11.13 H new ATOM 0 HB3 LEU A 14 -2.671 -13.695 -2.900 1.00 11.13 H new ATOM 0 HG LEU A 14 -4.277 -14.346 -5.377 1.00 61.22 H new ATOM 0 HD11 LEU A 14 -5.492 -12.238 -4.994 1.00 73.24 H new ATOM 0 HD12 LEU A 14 -5.803 -13.424 -3.703 1.00 73.24 H new ATOM 0 HD13 LEU A 14 -4.688 -12.067 -3.416 1.00 73.24 H new ATOM 0 HD21 LEU A 14 -3.326 -12.216 -6.175 1.00 33.02 H new ATOM 0 HD22 LEU A 14 -2.437 -12.045 -4.643 1.00 33.02 H new ATOM 0 HD23 LEU A 14 -2.056 -13.387 -5.748 1.00 33.02 H new ATOM 195 N LEU A 15 -0.024 -15.264 -3.247 1.00 23.44 N ATOM 196 CA LEU A 15 1.358 -14.826 -3.408 1.00 64.30 C ATOM 197 C LEU A 15 1.874 -15.153 -4.806 1.00 33.51 C ATOM 198 O LEU A 15 2.724 -14.446 -5.347 1.00 32.11 O ATOM 199 CB LEU A 15 2.250 -15.488 -2.356 1.00 10.34 C ATOM 200 CG LEU A 15 3.680 -14.956 -2.258 1.00 65.41 C ATOM 201 CD1 LEU A 15 3.765 -13.835 -1.234 1.00 72.12 C ATOM 202 CD2 LEU A 15 4.643 -16.080 -1.902 1.00 44.31 C ATOM 0 H LEU A 15 -0.216 -15.738 -2.365 1.00 23.44 H new ATOM 0 HA LEU A 15 1.388 -13.745 -3.273 1.00 64.30 H new ATOM 0 HB2 LEU A 15 1.774 -15.375 -1.382 1.00 10.34 H new ATOM 0 HB3 LEU A 15 2.295 -16.556 -2.567 1.00 10.34 H new ATOM 0 HG LEU A 15 3.965 -14.553 -3.230 1.00 65.41 H new ATOM 0 HD11 LEU A 15 4.790 -13.470 -1.179 1.00 72.12 H new ATOM 0 HD12 LEU A 15 3.105 -13.020 -1.531 1.00 72.12 H new ATOM 0 HD13 LEU A 15 3.461 -14.211 -0.257 1.00 72.12 H new ATOM 0 HD21 LEU A 15 5.656 -15.684 -1.836 1.00 44.31 H new ATOM 0 HD22 LEU A 15 4.359 -16.512 -0.942 1.00 44.31 H new ATOM 0 HD23 LEU A 15 4.604 -16.850 -2.672 1.00 44.31 H new ATOM 214 N PHE A 16 1.352 -16.229 -5.386 1.00 52.15 N ATOM 215 CA PHE A 16 1.758 -16.649 -6.722 1.00 60.44 C ATOM 216 C PHE A 16 0.698 -17.545 -7.356 1.00 60.53 C ATOM 217 O PHE A 16 -0.354 -17.793 -6.767 1.00 53.41 O ATOM 218 CB PHE A 16 3.097 -17.388 -6.663 1.00 12.14 C ATOM 219 CG PHE A 16 4.261 -16.494 -6.343 1.00 13.04 C ATOM 220 CD1 PHE A 16 4.647 -15.496 -7.223 1.00 11.25 C ATOM 221 CD2 PHE A 16 4.968 -16.651 -5.162 1.00 20.53 C ATOM 222 CE1 PHE A 16 5.718 -14.673 -6.931 1.00 0.53 C ATOM 223 CE2 PHE A 16 6.040 -15.831 -4.864 1.00 52.13 C ATOM 224 CZ PHE A 16 6.414 -14.839 -5.750 1.00 25.44 C ATOM 0 H PHE A 16 0.647 -16.825 -4.952 1.00 52.15 H new ATOM 0 HA PHE A 16 1.870 -15.756 -7.338 1.00 60.44 H new ATOM 0 HB2 PHE A 16 3.036 -18.175 -5.911 1.00 12.14 H new ATOM 0 HB3 PHE A 16 3.276 -17.876 -7.621 1.00 12.14 H new ATOM 0 HD1 PHE A 16 4.105 -15.360 -8.147 1.00 11.25 H new ATOM 0 HD2 PHE A 16 4.678 -17.424 -4.466 1.00 20.53 H new ATOM 0 HE1 PHE A 16 6.011 -13.900 -7.626 1.00 0.53 H new ATOM 0 HE2 PHE A 16 6.584 -15.965 -3.941 1.00 52.13 H new ATOM 0 HZ PHE A 16 7.249 -14.194 -5.519 1.00 25.44 H new ATOM 234 N ARG A 17 0.984 -18.028 -8.561 1.00 73.51 N ATOM 235 CA ARG A 17 0.055 -18.895 -9.276 1.00 61.45 C ATOM 236 C ARG A 17 -1.338 -18.276 -9.327 1.00 13.33 C ATOM 237 O ARG A 17 -2.339 -18.981 -9.464 1.00 4.34 O ATOM 238 CB ARG A 17 -0.010 -20.270 -8.608 1.00 72.15 C ATOM 239 CG ARG A 17 -0.739 -21.316 -9.437 1.00 5.21 C ATOM 240 CD ARG A 17 -1.739 -22.094 -8.597 1.00 30.12 C ATOM 241 NE ARG A 17 -1.462 -23.528 -8.605 1.00 32.10 N ATOM 242 CZ ARG A 17 -1.824 -24.341 -9.591 1.00 53.23 C ATOM 243 NH1 ARG A 17 -2.474 -23.863 -10.644 1.00 21.12 N ATOM 244 NH2 ARG A 17 -1.536 -25.634 -9.526 1.00 72.52 N ATOM 0 H ARG A 17 1.851 -17.834 -9.062 1.00 73.51 H new ATOM 0 HA ARG A 17 0.419 -19.011 -10.297 1.00 61.45 H new ATOM 0 HB2 ARG A 17 1.004 -20.617 -8.411 1.00 72.15 H new ATOM 0 HB3 ARG A 17 -0.507 -20.173 -7.643 1.00 72.15 H new ATOM 0 HG2 ARG A 17 -1.257 -20.830 -10.264 1.00 5.21 H new ATOM 0 HG3 ARG A 17 -0.016 -22.004 -9.874 1.00 5.21 H new ATOM 0 HD2 ARG A 17 -1.715 -21.726 -7.571 1.00 30.12 H new ATOM 0 HD3 ARG A 17 -2.746 -21.917 -8.976 1.00 30.12 H new ATOM 0 HE ARG A 17 -0.963 -23.927 -7.810 1.00 32.10 H new ATOM 0 HH11 ARG A 17 -2.697 -22.869 -10.698 1.00 21.12 H new ATOM 0 HH12 ARG A 17 -2.751 -24.489 -11.400 1.00 21.12 H new ATOM 0 HH21 ARG A 17 -1.036 -26.005 -8.718 1.00 72.52 H new ATOM 0 HH22 ARG A 17 -1.815 -26.257 -10.284 1.00 72.52 H new ATOM 258 N CYS A 18 -1.396 -16.953 -9.215 1.00 13.14 N ATOM 259 CA CYS A 18 -2.666 -16.237 -9.246 1.00 70.21 C ATOM 260 C CYS A 18 -3.799 -17.158 -9.691 1.00 23.14 C ATOM 261 O CYS A 18 -3.858 -17.571 -10.849 1.00 14.11 O ATOM 262 CB CYS A 18 -2.574 -15.034 -10.186 1.00 42.41 C ATOM 263 SG CYS A 18 -1.805 -15.404 -11.795 1.00 64.23 S ATOM 0 H CYS A 18 -0.578 -16.355 -9.102 1.00 13.14 H new ATOM 0 HA CYS A 18 -2.881 -15.886 -8.237 1.00 70.21 H new ATOM 0 HB2 CYS A 18 -3.577 -14.642 -10.356 1.00 42.41 H new ATOM 0 HB3 CYS A 18 -2.003 -14.246 -9.695 1.00 42.41 H new ATOM 268 N ARG A 19 -4.695 -17.475 -8.762 1.00 22.40 N ATOM 269 CA ARG A 19 -5.825 -18.348 -9.057 1.00 40.23 C ATOM 270 C ARG A 19 -6.776 -17.688 -10.052 1.00 23.11 C ATOM 271 O ARG A 19 -7.670 -18.337 -10.595 1.00 63.12 O ATOM 272 CB ARG A 19 -6.577 -18.697 -7.772 1.00 23.14 C ATOM 273 CG ARG A 19 -5.850 -18.271 -6.506 1.00 51.14 C ATOM 274 CD ARG A 19 -4.536 -19.018 -6.340 1.00 33.41 C ATOM 275 NE ARG A 19 -4.496 -20.240 -7.140 1.00 11.51 N ATOM 276 CZ ARG A 19 -5.011 -21.397 -6.741 1.00 12.04 C ATOM 277 NH1 ARG A 19 -5.603 -21.490 -5.558 1.00 31.11 N ATOM 278 NH2 ARG A 19 -4.935 -22.464 -7.525 1.00 73.34 N ATOM 0 H ARG A 19 -4.660 -17.140 -7.799 1.00 22.40 H new ATOM 0 HA ARG A 19 -5.437 -19.264 -9.503 1.00 40.23 H new ATOM 0 HB2 ARG A 19 -7.558 -18.222 -7.795 1.00 23.14 H new ATOM 0 HB3 ARG A 19 -6.744 -19.774 -7.740 1.00 23.14 H new ATOM 0 HG2 ARG A 19 -5.658 -17.198 -6.539 1.00 51.14 H new ATOM 0 HG3 ARG A 19 -6.486 -18.455 -5.640 1.00 51.14 H new ATOM 0 HD2 ARG A 19 -3.710 -18.368 -6.630 1.00 33.41 H new ATOM 0 HD3 ARG A 19 -4.391 -19.268 -5.289 1.00 33.41 H new ATOM 0 HE ARG A 19 -4.048 -20.202 -8.055 1.00 11.51 H new ATOM 0 HH11 ARG A 19 -5.664 -20.672 -4.952 1.00 31.11 H new ATOM 0 HH12 ARG A 19 -5.998 -22.380 -5.254 1.00 31.11 H new ATOM 0 HH21 ARG A 19 -4.481 -22.396 -8.436 1.00 73.34 H new ATOM 0 HH22 ARG A 19 -5.331 -23.352 -7.217 1.00 73.34 H new ATOM 292 N ARG A 20 -6.576 -16.395 -10.285 1.00 14.15 N ATOM 293 CA ARG A 20 -7.417 -15.647 -11.212 1.00 23.01 C ATOM 294 C ARG A 20 -7.190 -14.146 -11.062 1.00 3.44 C ATOM 295 O ARG A 20 -6.860 -13.663 -9.978 1.00 13.10 O ATOM 296 CB ARG A 20 -8.892 -15.977 -10.976 1.00 41.31 C ATOM 297 CG ARG A 20 -9.848 -15.060 -11.722 1.00 4.20 C ATOM 298 CD ARG A 20 -11.063 -15.818 -12.232 1.00 61.22 C ATOM 299 NE ARG A 20 -12.099 -14.919 -12.733 1.00 43.31 N ATOM 300 CZ ARG A 20 -13.328 -15.314 -13.043 1.00 35.12 C ATOM 301 NH1 ARG A 20 -13.674 -16.586 -12.903 1.00 72.51 N ATOM 302 NH2 ARG A 20 -14.216 -14.436 -13.493 1.00 5.12 N ATOM 0 H ARG A 20 -5.839 -15.844 -9.845 1.00 14.15 H new ATOM 0 HA ARG A 20 -7.145 -15.938 -12.226 1.00 23.01 H new ATOM 0 HB2 ARG A 20 -9.078 -17.007 -11.280 1.00 41.31 H new ATOM 0 HB3 ARG A 20 -9.103 -15.917 -9.908 1.00 41.31 H new ATOM 0 HG2 ARG A 20 -10.171 -14.255 -11.062 1.00 4.20 H new ATOM 0 HG3 ARG A 20 -9.329 -14.596 -12.561 1.00 4.20 H new ATOM 0 HD2 ARG A 20 -10.758 -16.498 -13.027 1.00 61.22 H new ATOM 0 HD3 ARG A 20 -11.472 -16.430 -11.428 1.00 61.22 H new ATOM 0 HE ARG A 20 -11.866 -13.933 -12.851 1.00 43.31 H new ATOM 0 HH11 ARG A 20 -12.995 -17.264 -12.556 1.00 72.51 H new ATOM 0 HH12 ARG A 20 -14.619 -16.887 -13.142 1.00 72.51 H new ATOM 0 HH21 ARG A 20 -13.955 -13.456 -13.601 1.00 5.12 H new ATOM 0 HH22 ARG A 20 -15.160 -14.741 -13.731 1.00 5.12 H new ATOM 316 N ASP A 21 -7.367 -13.413 -12.156 1.00 34.44 N ATOM 317 CA ASP A 21 -7.183 -11.967 -12.146 1.00 4.22 C ATOM 318 C ASP A 21 -7.892 -11.336 -10.952 1.00 34.43 C ATOM 319 O ASP A 21 -7.387 -10.393 -10.343 1.00 64.52 O ATOM 320 CB ASP A 21 -7.705 -11.356 -13.447 1.00 15.33 C ATOM 321 CG ASP A 21 -9.038 -11.944 -13.868 1.00 44.04 C ATOM 322 OD1 ASP A 21 -10.060 -11.610 -13.234 1.00 72.55 O ATOM 323 OD2 ASP A 21 -9.057 -12.739 -14.832 1.00 13.32 O ATOM 0 H ASP A 21 -7.638 -13.797 -13.061 1.00 34.44 H new ATOM 0 HA ASP A 21 -6.116 -11.762 -12.060 1.00 4.22 H new ATOM 0 HB2 ASP A 21 -7.809 -10.278 -13.323 1.00 15.33 H new ATOM 0 HB3 ASP A 21 -6.974 -11.516 -14.239 1.00 15.33 H new ATOM 328 N SER A 22 -9.068 -11.863 -10.623 1.00 3.03 N ATOM 329 CA SER A 22 -9.850 -11.349 -9.505 1.00 4.44 C ATOM 330 C SER A 22 -8.994 -11.244 -8.246 1.00 30.43 C ATOM 331 O SER A 22 -9.272 -10.439 -7.358 1.00 14.45 O ATOM 332 CB SER A 22 -11.057 -12.251 -9.241 1.00 42.12 C ATOM 333 OG SER A 22 -12.022 -11.590 -8.441 1.00 73.35 O ATOM 0 H SER A 22 -9.499 -12.645 -11.115 1.00 3.03 H new ATOM 0 HA SER A 22 -10.202 -10.352 -9.769 1.00 4.44 H new ATOM 0 HB2 SER A 22 -11.507 -12.548 -10.188 1.00 42.12 H new ATOM 0 HB3 SER A 22 -10.731 -13.164 -8.743 1.00 42.12 H new ATOM 0 HG SER A 22 -12.784 -12.187 -8.288 1.00 73.35 H new ATOM 339 N ASP A 23 -7.952 -12.065 -8.177 1.00 22.20 N ATOM 340 CA ASP A 23 -7.054 -12.066 -7.028 1.00 44.01 C ATOM 341 C ASP A 23 -6.611 -10.647 -6.683 1.00 61.45 C ATOM 342 O ASP A 23 -6.584 -10.261 -5.515 1.00 10.33 O ATOM 343 CB ASP A 23 -5.831 -12.941 -7.310 1.00 50.32 C ATOM 344 CG ASP A 23 -6.088 -14.406 -7.019 1.00 71.22 C ATOM 345 OD1 ASP A 23 -6.485 -14.724 -5.878 1.00 63.23 O ATOM 346 OD2 ASP A 23 -5.893 -15.235 -7.933 1.00 15.04 O ATOM 0 H ASP A 23 -7.708 -12.738 -8.903 1.00 22.20 H new ATOM 0 HA ASP A 23 -7.595 -12.476 -6.175 1.00 44.01 H new ATOM 0 HB2 ASP A 23 -5.539 -12.827 -8.354 1.00 50.32 H new ATOM 0 HB3 ASP A 23 -4.993 -12.595 -6.705 1.00 50.32 H new ATOM 351 N CYS A 24 -6.263 -9.876 -7.708 1.00 74.12 N ATOM 352 CA CYS A 24 -5.820 -8.501 -7.515 1.00 12.21 C ATOM 353 C CYS A 24 -6.927 -7.516 -7.882 1.00 65.01 C ATOM 354 O CYS A 24 -7.379 -7.450 -9.025 1.00 73.42 O ATOM 355 CB CYS A 24 -4.574 -8.222 -8.357 1.00 4.51 C ATOM 356 SG CYS A 24 -3.009 -8.345 -7.432 1.00 62.55 S ATOM 0 H CYS A 24 -6.279 -10.181 -8.681 1.00 74.12 H new ATOM 0 HA CYS A 24 -5.575 -8.369 -6.461 1.00 12.21 H new ATOM 0 HB2 CYS A 24 -4.547 -8.924 -9.191 1.00 4.51 H new ATOM 0 HB3 CYS A 24 -4.654 -7.222 -8.784 1.00 4.51 H new ATOM 361 N PRO A 25 -7.373 -6.731 -6.890 1.00 61.04 N ATOM 362 CA PRO A 25 -8.431 -5.735 -7.084 1.00 43.23 C ATOM 363 C PRO A 25 -7.970 -4.559 -7.940 1.00 32.35 C ATOM 364 O PRO A 25 -8.647 -4.168 -8.889 1.00 43.45 O ATOM 365 CB PRO A 25 -8.745 -5.269 -5.660 1.00 71.44 C ATOM 366 CG PRO A 25 -7.494 -5.526 -4.893 1.00 72.21 C ATOM 367 CD PRO A 25 -6.879 -6.755 -5.503 1.00 61.13 C ATOM 0 HA PRO A 25 -9.290 -6.150 -7.610 1.00 43.23 H new ATOM 0 HB2 PRO A 25 -9.012 -4.212 -5.639 1.00 71.44 H new ATOM 0 HB3 PRO A 25 -9.587 -5.819 -5.240 1.00 71.44 H new ATOM 0 HG2 PRO A 25 -6.815 -4.676 -4.959 1.00 72.21 H new ATOM 0 HG3 PRO A 25 -7.709 -5.681 -3.836 1.00 72.21 H new ATOM 0 HD2 PRO A 25 -5.790 -6.721 -5.464 1.00 61.13 H new ATOM 0 HD3 PRO A 25 -7.189 -7.661 -4.982 1.00 61.13 H new ATOM 375 N GLY A 26 -6.814 -4.000 -7.596 1.00 23.32 N ATOM 376 CA GLY A 26 -6.283 -2.875 -8.343 1.00 23.12 C ATOM 377 C GLY A 26 -5.944 -3.238 -9.775 1.00 50.00 C ATOM 378 O GLY A 26 -6.458 -4.219 -10.312 1.00 25.02 O ATOM 0 H GLY A 26 -6.236 -4.306 -6.813 1.00 23.32 H new ATOM 0 HA2 GLY A 26 -7.012 -2.064 -8.340 1.00 23.12 H new ATOM 0 HA3 GLY A 26 -5.388 -2.502 -7.845 1.00 23.12 H new ATOM 382 N ALA A 27 -5.078 -2.444 -10.396 1.00 51.21 N ATOM 383 CA ALA A 27 -4.671 -2.687 -11.775 1.00 15.24 C ATOM 384 C ALA A 27 -4.062 -4.076 -11.930 1.00 74.14 C ATOM 385 O ALA A 27 -4.436 -4.832 -12.828 1.00 44.32 O ATOM 386 CB ALA A 27 -3.685 -1.622 -12.229 1.00 43.33 C ATOM 0 H ALA A 27 -4.645 -1.627 -9.966 1.00 51.21 H new ATOM 0 HA ALA A 27 -5.559 -2.636 -12.405 1.00 15.24 H new ATOM 0 HB1 ALA A 27 -3.389 -1.816 -13.260 1.00 43.33 H new ATOM 0 HB2 ALA A 27 -4.154 -0.640 -12.164 1.00 43.33 H new ATOM 0 HB3 ALA A 27 -2.803 -1.646 -11.588 1.00 43.33 H new ATOM 392 N CYS A 28 -3.122 -4.407 -11.051 1.00 54.14 N ATOM 393 CA CYS A 28 -2.460 -5.705 -11.092 1.00 0.15 C ATOM 394 C CYS A 28 -3.442 -6.805 -11.484 1.00 51.13 C ATOM 395 O CYS A 28 -4.614 -6.768 -11.107 1.00 62.42 O ATOM 396 CB CYS A 28 -1.836 -6.025 -9.732 1.00 11.24 C ATOM 397 SG CYS A 28 -2.761 -5.353 -8.313 1.00 22.30 S ATOM 0 H CYS A 28 -2.802 -3.794 -10.301 1.00 54.14 H new ATOM 0 HA CYS A 28 -1.673 -5.660 -11.845 1.00 0.15 H new ATOM 0 HB2 CYS A 28 -1.761 -7.107 -9.624 1.00 11.24 H new ATOM 0 HB3 CYS A 28 -0.820 -5.632 -9.709 1.00 11.24 H new ATOM 0 HG CYS A 28 -3.084 -6.321 -7.508 1.00 22.30 H new ATOM 402 N ILE A 29 -2.956 -7.781 -12.243 1.00 62.20 N ATOM 403 CA ILE A 29 -3.790 -8.892 -12.685 1.00 43.24 C ATOM 404 C ILE A 29 -2.976 -10.176 -12.806 1.00 53.14 C ATOM 405 O ILE A 29 -1.745 -10.147 -12.803 1.00 53.23 O ATOM 406 CB ILE A 29 -4.456 -8.590 -14.041 1.00 35.14 C ATOM 407 CG1 ILE A 29 -3.427 -8.036 -15.028 1.00 14.22 C ATOM 408 CG2 ILE A 29 -5.606 -7.610 -13.859 1.00 3.11 C ATOM 409 CD1 ILE A 29 -4.026 -7.615 -16.352 1.00 23.50 C ATOM 0 H ILE A 29 -1.989 -7.825 -12.565 1.00 62.20 H new ATOM 0 HA ILE A 29 -4.565 -9.026 -11.930 1.00 43.24 H new ATOM 0 HB ILE A 29 -4.856 -9.519 -14.447 1.00 35.14 H new ATOM 0 HG12 ILE A 29 -2.926 -7.180 -14.576 1.00 14.22 H new ATOM 0 HG13 ILE A 29 -2.664 -8.793 -15.208 1.00 14.22 H new ATOM 0 HG21 ILE A 29 -6.067 -7.406 -14.826 1.00 3.11 H new ATOM 0 HG22 ILE A 29 -6.348 -8.041 -13.187 1.00 3.11 H new ATOM 0 HG23 ILE A 29 -5.228 -6.680 -13.434 1.00 3.11 H new ATOM 0 HD11 ILE A 29 -3.239 -7.232 -17.002 1.00 23.50 H new ATOM 0 HD12 ILE A 29 -4.502 -8.474 -16.825 1.00 23.50 H new ATOM 0 HD13 ILE A 29 -4.769 -6.835 -16.184 1.00 23.50 H new ATOM 421 N CYS A 30 -3.672 -11.303 -12.915 1.00 14.43 N ATOM 422 CA CYS A 30 -3.016 -12.599 -13.039 1.00 11.45 C ATOM 423 C CYS A 30 -2.419 -12.775 -14.432 1.00 33.12 C ATOM 424 O CYS A 30 -3.120 -12.662 -15.437 1.00 73.15 O ATOM 425 CB CYS A 30 -4.009 -13.726 -12.751 1.00 33.25 C ATOM 426 SG CYS A 30 -3.428 -15.376 -13.258 1.00 73.43 S ATOM 0 H CYS A 30 -4.691 -11.345 -12.920 1.00 14.43 H new ATOM 0 HA CYS A 30 -2.208 -12.641 -12.309 1.00 11.45 H new ATOM 0 HB2 CYS A 30 -4.225 -13.741 -11.683 1.00 33.25 H new ATOM 0 HB3 CYS A 30 -4.947 -13.509 -13.263 1.00 33.25 H new ATOM 431 N ARG A 31 -1.121 -13.053 -14.482 1.00 63.23 N ATOM 432 CA ARG A 31 -0.429 -13.245 -15.751 1.00 51.53 C ATOM 433 C ARG A 31 0.494 -14.458 -15.690 1.00 30.01 C ATOM 434 O ARG A 31 0.624 -15.100 -14.648 1.00 43.53 O ATOM 435 CB ARG A 31 0.377 -11.995 -16.111 1.00 11.02 C ATOM 436 CG ARG A 31 0.236 -10.868 -15.101 1.00 13.20 C ATOM 437 CD ARG A 31 1.470 -10.750 -14.221 1.00 21.53 C ATOM 438 NE ARG A 31 2.161 -9.479 -14.414 1.00 4.40 N ATOM 439 CZ ARG A 31 3.088 -9.280 -15.345 1.00 12.20 C ATOM 440 NH1 ARG A 31 3.432 -10.264 -16.164 1.00 33.34 N ATOM 441 NH2 ARG A 31 3.672 -8.094 -15.459 1.00 11.22 N ATOM 0 H ARG A 31 -0.527 -13.150 -13.659 1.00 63.23 H new ATOM 0 HA ARG A 31 -1.179 -13.420 -16.522 1.00 51.53 H new ATOM 0 HB2 ARG A 31 1.430 -12.264 -16.198 1.00 11.02 H new ATOM 0 HB3 ARG A 31 0.058 -11.637 -17.090 1.00 11.02 H new ATOM 0 HG2 ARG A 31 0.071 -9.927 -15.625 1.00 13.20 H new ATOM 0 HG3 ARG A 31 -0.641 -11.044 -14.478 1.00 13.20 H new ATOM 0 HD2 ARG A 31 1.180 -10.850 -13.175 1.00 21.53 H new ATOM 0 HD3 ARG A 31 2.152 -11.571 -14.442 1.00 21.53 H new ATOM 0 HE ARG A 31 1.919 -8.701 -13.801 1.00 4.40 H new ATOM 0 HH11 ARG A 31 2.985 -11.177 -16.081 1.00 33.34 H new ATOM 0 HH12 ARG A 31 4.144 -10.108 -16.878 1.00 33.34 H new ATOM 0 HH21 ARG A 31 3.409 -7.334 -14.832 1.00 11.22 H new ATOM 0 HH22 ARG A 31 4.383 -7.942 -16.174 1.00 11.22 H new ATOM 455 N GLY A 32 1.132 -14.767 -16.814 1.00 65.35 N ATOM 456 CA GLY A 32 2.034 -15.903 -16.867 1.00 44.02 C ATOM 457 C GLY A 32 3.155 -15.801 -15.852 1.00 45.31 C ATOM 458 O GLY A 32 3.836 -16.785 -15.567 1.00 74.44 O ATOM 0 H GLY A 32 1.041 -14.251 -17.689 1.00 65.35 H new ATOM 0 HA2 GLY A 32 1.470 -16.819 -16.690 1.00 44.02 H new ATOM 0 HA3 GLY A 32 2.460 -15.979 -17.868 1.00 44.02 H new ATOM 462 N ASN A 33 3.350 -14.605 -15.306 1.00 13.31 N ATOM 463 CA ASN A 33 4.398 -14.377 -14.318 1.00 42.21 C ATOM 464 C ASN A 33 4.177 -15.241 -13.080 1.00 52.05 C ATOM 465 O ASN A 33 5.013 -15.279 -12.179 1.00 0.41 O ATOM 466 CB ASN A 33 4.442 -12.900 -13.921 1.00 53.34 C ATOM 467 CG ASN A 33 3.854 -12.653 -12.545 1.00 64.22 C ATOM 468 OD1 ASN A 33 2.665 -12.366 -12.408 1.00 22.01 O ATOM 469 ND2 ASN A 33 4.688 -12.764 -11.518 1.00 23.33 N ATOM 0 H ASN A 33 2.796 -13.779 -15.531 1.00 13.31 H new ATOM 0 HA ASN A 33 5.352 -14.654 -14.767 1.00 42.21 H new ATOM 0 HB2 ASN A 33 5.475 -12.552 -13.939 1.00 53.34 H new ATOM 0 HB3 ASN A 33 3.895 -12.312 -14.658 1.00 53.34 H new ATOM 0 HD21 ASN A 33 4.351 -12.609 -10.568 1.00 23.33 H new ATOM 0 HD22 ASN A 33 5.666 -13.004 -11.679 1.00 23.33 H new ATOM 476 N GLY A 34 3.043 -15.935 -13.045 1.00 63.20 N ATOM 477 CA GLY A 34 2.732 -16.790 -11.914 1.00 60.13 C ATOM 478 C GLY A 34 2.263 -16.005 -10.706 1.00 12.23 C ATOM 479 O GLY A 34 2.599 -16.341 -9.570 1.00 12.22 O ATOM 0 H GLY A 34 2.335 -15.920 -13.779 1.00 63.20 H new ATOM 0 HA2 GLY A 34 1.959 -17.503 -12.203 1.00 60.13 H new ATOM 0 HA3 GLY A 34 3.616 -17.369 -11.646 1.00 60.13 H new ATOM 483 N TYR A 35 1.486 -14.955 -10.949 1.00 73.53 N ATOM 484 CA TYR A 35 0.973 -14.117 -9.872 1.00 21.51 C ATOM 485 C TYR A 35 0.159 -12.953 -10.428 1.00 35.34 C ATOM 486 O TYR A 35 0.277 -12.601 -11.602 1.00 22.43 O ATOM 487 CB TYR A 35 2.126 -13.586 -9.018 1.00 73.31 C ATOM 488 CG TYR A 35 1.701 -12.545 -8.007 1.00 72.14 C ATOM 489 CD1 TYR A 35 0.948 -12.896 -6.894 1.00 2.15 C ATOM 490 CD2 TYR A 35 2.053 -11.210 -8.166 1.00 61.31 C ATOM 491 CE1 TYR A 35 0.557 -11.948 -5.968 1.00 43.32 C ATOM 492 CE2 TYR A 35 1.668 -10.256 -7.245 1.00 12.50 C ATOM 493 CZ TYR A 35 0.920 -10.629 -6.148 1.00 74.01 C ATOM 494 OH TYR A 35 0.533 -9.682 -5.228 1.00 4.32 O ATOM 0 H TYR A 35 1.198 -14.664 -11.883 1.00 73.53 H new ATOM 0 HA TYR A 35 0.320 -14.728 -9.249 1.00 21.51 H new ATOM 0 HB2 TYR A 35 2.593 -14.420 -8.494 1.00 73.31 H new ATOM 0 HB3 TYR A 35 2.884 -13.156 -9.673 1.00 73.31 H new ATOM 0 HD1 TYR A 35 0.663 -13.928 -6.750 1.00 2.15 H new ATOM 0 HD2 TYR A 35 2.638 -10.914 -9.024 1.00 61.31 H new ATOM 0 HE1 TYR A 35 -0.029 -12.238 -5.108 1.00 43.32 H new ATOM 0 HE2 TYR A 35 1.951 -9.223 -7.383 1.00 12.50 H new ATOM 0 HH TYR A 35 -0.117 -10.075 -4.608 1.00 4.32 H new ATOM 504 N CYS A 36 -0.669 -12.359 -9.575 1.00 11.40 N ATOM 505 CA CYS A 36 -1.504 -11.234 -9.978 1.00 14.22 C ATOM 506 C CYS A 36 -0.665 -9.974 -10.169 1.00 41.03 C ATOM 507 O CYS A 36 -0.785 -9.014 -9.410 1.00 12.41 O ATOM 508 CB CYS A 36 -2.593 -10.980 -8.933 1.00 73.33 C ATOM 509 SG CYS A 36 -1.986 -10.209 -7.398 1.00 73.45 S ATOM 0 H CYS A 36 -0.779 -12.638 -8.600 1.00 11.40 H new ATOM 0 HA CYS A 36 -1.973 -11.485 -10.929 1.00 14.22 H new ATOM 0 HB2 CYS A 36 -3.359 -10.339 -9.370 1.00 73.33 H new ATOM 0 HB3 CYS A 36 -3.073 -11.927 -8.686 1.00 73.33 H new ATOM 514 N GLY A 37 0.186 -9.986 -11.191 1.00 21.10 N ATOM 515 CA GLY A 37 1.033 -8.840 -11.465 1.00 1.25 C ATOM 516 C GLY A 37 0.344 -7.803 -12.329 1.00 13.33 C ATOM 517 O GLY A 37 -0.222 -8.131 -13.371 1.00 54.22 O ATOM 0 H GLY A 37 0.304 -10.769 -11.834 1.00 21.10 H new ATOM 0 HA2 GLY A 37 1.334 -8.381 -10.523 1.00 1.25 H new ATOM 0 HA3 GLY A 37 1.943 -9.175 -11.962 1.00 1.25 H new