USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 187 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: C 23 CYS SG : rot 57:sc= 1.24 USER MOD Set 1.2: C 26 CYS SG : rot 124:sc= 0.345 USER MOD Set 1.3: C 48 CYS SG : rot -139:sc=-0.00882 USER MOD Set 1.4: C 51 CYS SG : rot 141:sc= 0.749 USER MOD Set 2.1: C 11 CYS SG : rot -139:sc= -0.347 USER MOD Set 2.2: C 14 CYS SG : rot 138:sc= -0.658 USER MOD Set 2.3: C 27 SER OG : rot -160:sc= 0.019 USER MOD Set 2.4: C 31 HIS : no HE2:sc= 0.179 K(o=-4.6,f=-5.3!) USER MOD Set 2.5: C 35 HIS : no HE2:sc= -3.8! C(o=-4.6!,f=-5.3!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.986 -6.982 3.941 1.00 0.58 N ATOM 146 CA CYS C 11 6.550 -6.942 3.762 1.00 0.44 C ATOM 147 C CYS C 11 6.033 -8.328 3.402 1.00 0.37 C ATOM 148 O CYS C 11 6.061 -8.731 2.237 1.00 0.37 O ATOM 149 CB CYS C 11 6.200 -5.933 2.679 1.00 0.42 C ATOM 150 SG CYS C 11 4.447 -5.506 2.576 1.00 0.31 S ATOM 0 HA CYS C 11 6.074 -6.632 4.692 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.772 -5.021 2.853 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.520 -6.330 1.716 1.00 0.42 H new ATOM 0 HG CYS C 11 4.093 -5.425 1.328 1.00 0.31 H new ATOM 155 N GLU C 12 5.569 -9.049 4.417 1.00 0.38 N ATOM 156 CA GLU C 12 5.083 -10.416 4.257 1.00 0.38 C ATOM 157 C GLU C 12 3.997 -10.493 3.188 1.00 0.32 C ATOM 158 O GLU C 12 3.964 -11.419 2.373 1.00 0.36 O ATOM 159 CB GLU C 12 4.532 -10.920 5.590 1.00 0.46 C ATOM 160 CG GLU C 12 4.138 -12.386 5.578 1.00 1.30 C ATOM 161 CD GLU C 12 5.334 -13.304 5.452 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.812 -13.508 4.317 1.00 2.70 O ATOM 163 OE2 GLU C 12 5.796 -13.836 6.481 1.00 2.11 O ATOM 0 H GLU C 12 5.519 -8.702 5.375 1.00 0.38 H new ATOM 0 HA GLU C 12 5.916 -11.043 3.940 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.282 -10.762 6.365 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.662 -10.322 5.862 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.598 -12.622 6.495 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.454 -12.569 4.749 1.00 1.30 H new ATOM 170 N VAL C 13 3.125 -9.501 3.187 1.00 0.28 N ATOM 171 CA VAL C 13 1.992 -9.479 2.279 1.00 0.28 C ATOM 172 C VAL C 13 2.428 -9.229 0.828 1.00 0.22 C ATOM 173 O VAL C 13 1.853 -9.799 -0.098 1.00 0.22 O ATOM 174 CB VAL C 13 0.941 -8.439 2.730 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.563 -7.070 2.877 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.232 -8.387 1.769 1.00 0.90 C ATOM 0 H VAL C 13 3.181 -8.695 3.809 1.00 0.28 H new ATOM 0 HA VAL C 13 1.530 -10.466 2.313 1.00 0.28 H new ATOM 0 HB VAL C 13 0.566 -8.754 3.704 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.802 -6.357 3.195 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.358 -7.109 3.622 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.978 -6.754 1.920 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.953 -7.646 2.115 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.123 -8.112 0.776 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.710 -9.366 1.725 1.00 0.90 H new ATOM 186 N CYS C 14 3.458 -8.407 0.626 1.00 0.22 N ATOM 187 CA CYS C 14 3.973 -8.172 -0.723 1.00 0.23 C ATOM 188 C CYS C 14 4.624 -9.433 -1.283 1.00 0.21 C ATOM 189 O CYS C 14 4.621 -9.655 -2.495 1.00 0.27 O ATOM 190 CB CYS C 14 4.972 -7.014 -0.751 1.00 0.31 C ATOM 191 SG CYS C 14 4.233 -5.407 -1.136 1.00 0.42 S ATOM 0 H CYS C 14 3.945 -7.900 1.365 1.00 0.22 H new ATOM 0 HA CYS C 14 3.123 -7.903 -1.350 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.466 -6.951 0.219 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.744 -7.233 -1.489 1.00 0.31 H new ATOM 0 HG CYS C 14 4.738 -4.499 -0.354 1.00 0.42 H new ATOM 196 N ARG C 15 5.165 -10.262 -0.396 1.00 0.21 N ATOM 197 CA ARG C 15 5.761 -11.530 -0.808 1.00 0.27 C ATOM 198 C ARG C 15 4.682 -12.435 -1.377 1.00 0.27 C ATOM 199 O ARG C 15 4.892 -13.143 -2.363 1.00 0.36 O ATOM 200 CB ARG C 15 6.424 -12.240 0.374 1.00 0.36 C ATOM 201 CG ARG C 15 7.490 -11.429 1.088 1.00 1.07 C ATOM 202 CD ARG C 15 8.034 -12.194 2.286 1.00 1.04 C ATOM 203 NE ARG C 15 8.907 -11.375 3.131 1.00 1.79 N ATOM 204 CZ ARG C 15 8.965 -11.473 4.462 1.00 2.20 C ATOM 205 NH1 ARG C 15 8.202 -12.343 5.106 1.00 2.17 N ATOM 206 NH2 ARG C 15 9.780 -10.689 5.148 1.00 3.06 N ATOM 0 H ARG C 15 5.204 -10.081 0.607 1.00 0.21 H new ATOM 0 HA ARG C 15 6.520 -11.318 -1.561 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.653 -12.514 1.094 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.871 -13.168 0.018 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.302 -11.198 0.398 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.071 -10.478 1.417 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.201 -12.565 2.883 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.588 -13.065 1.935 1.00 1.04 H new ATOM 0 HE ARG C 15 9.507 -10.688 2.675 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.564 -12.945 4.586 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.253 -12.411 6.122 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.364 -10.010 4.661 1.00 3.06 H new ATOM 0 HH22 ARG C 15 9.824 -10.764 6.164 1.00 3.06 H new ATOM 220 N ASP C 16 3.514 -12.374 -0.752 1.00 0.25 N ATOM 221 CA ASP C 16 2.375 -13.186 -1.156 1.00 0.35 C ATOM 222 C ASP C 16 1.666 -12.582 -2.363 1.00 0.40 C ATOM 223 O ASP C 16 0.876 -13.246 -3.034 1.00 0.55 O ATOM 224 CB ASP C 16 1.402 -13.327 0.016 1.00 0.39 C ATOM 225 CG ASP C 16 0.265 -14.283 -0.279 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.507 -15.508 -0.301 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.876 -13.819 -0.478 1.00 1.87 O ATOM 0 H ASP C 16 3.330 -11.764 0.045 1.00 0.25 H new ATOM 0 HA ASP C 16 2.740 -14.172 -1.444 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.946 -13.676 0.894 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.993 -12.347 0.263 1.00 0.39 H new ATOM 232 N GLY C 17 1.970 -11.324 -2.646 1.00 0.33 N ATOM 233 CA GLY C 17 1.360 -10.647 -3.774 1.00 0.42 C ATOM 234 C GLY C 17 0.066 -9.956 -3.397 1.00 0.37 C ATOM 235 O GLY C 17 -0.812 -9.764 -4.239 1.00 0.46 O ATOM 0 H GLY C 17 2.630 -10.758 -2.113 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.058 -9.912 -4.175 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.166 -11.369 -4.567 1.00 0.42 H new ATOM 239 N GLY C 18 -0.050 -9.589 -2.127 1.00 0.27 N ATOM 240 CA GLY C 18 -1.237 -8.906 -1.646 1.00 0.30 C ATOM 241 C GLY C 18 -1.428 -7.532 -2.263 1.00 0.33 C ATOM 242 O GLY C 18 -0.543 -7.023 -2.956 1.00 0.41 O ATOM 0 H GLY C 18 0.663 -9.754 -1.416 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.113 -9.518 -1.861 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.176 -8.805 -0.562 1.00 0.30 H new ATOM 246 N GLU C 19 -2.582 -6.934 -1.999 1.00 0.44 N ATOM 247 CA GLU C 19 -2.925 -5.629 -2.551 1.00 0.55 C ATOM 248 C GLU C 19 -2.039 -4.527 -1.999 1.00 0.42 C ATOM 249 O GLU C 19 -1.554 -4.603 -0.868 1.00 0.45 O ATOM 250 CB GLU C 19 -4.384 -5.272 -2.258 1.00 0.83 C ATOM 251 CG GLU C 19 -5.370 -5.747 -3.309 1.00 1.15 C ATOM 252 CD GLU C 19 -5.569 -7.243 -3.308 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.437 -7.724 -2.558 1.00 2.16 O ATOM 254 OE2 GLU C 19 -4.876 -7.940 -4.075 1.00 1.93 O ATOM 0 H GLU C 19 -3.303 -7.336 -1.400 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.770 -5.703 -3.627 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.664 -5.700 -1.295 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.468 -4.190 -2.162 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -6.331 -5.260 -3.143 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -5.020 -5.435 -4.293 1.00 1.15 H new ATOM 261 N LEU C 20 -1.834 -3.509 -2.816 1.00 0.40 N ATOM 262 CA LEU C 20 -1.167 -2.293 -2.397 1.00 0.34 C ATOM 263 C LEU C 20 -2.050 -1.112 -2.803 1.00 0.31 C ATOM 264 O LEU C 20 -2.304 -0.907 -3.987 1.00 0.38 O ATOM 265 CB LEU C 20 0.213 -2.215 -3.069 1.00 0.40 C ATOM 266 CG LEU C 20 1.243 -1.286 -2.411 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.638 -1.611 -2.921 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.930 0.177 -2.690 1.00 0.59 C ATOM 0 H LEU C 20 -2.128 -3.504 -3.793 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.015 -2.275 -1.318 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.633 -3.220 -3.104 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.073 -1.893 -4.101 1.00 0.40 H new ATOM 0 HG LEU C 20 1.196 -1.448 -1.334 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.362 -0.947 -2.449 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.882 -2.645 -2.679 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.671 -1.474 -4.002 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.679 0.807 -2.210 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.943 0.353 -3.766 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.056 0.420 -2.295 1.00 0.59 H new ATOM 280 N PHE C 21 -2.513 -0.340 -1.833 1.00 0.31 N ATOM 281 CA PHE C 21 -3.490 0.715 -2.101 1.00 0.32 C ATOM 282 C PHE C 21 -2.859 2.096 -1.967 1.00 0.29 C ATOM 283 O PHE C 21 -3.374 2.956 -1.248 1.00 0.35 O ATOM 284 CB PHE C 21 -4.677 0.605 -1.137 1.00 0.41 C ATOM 285 CG PHE C 21 -5.457 -0.676 -1.257 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.173 -0.962 -2.410 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.461 -1.602 -0.222 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.881 -2.144 -2.526 1.00 0.68 C ATOM 289 CE2 PHE C 21 -6.167 -2.784 -0.336 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.922 -3.029 -1.468 1.00 0.75 C ATOM 0 H PHE C 21 -2.233 -0.420 -0.856 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.840 0.586 -3.125 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.310 0.698 -0.115 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.350 1.444 -1.311 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.178 -0.254 -3.226 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.906 -1.396 0.681 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.401 -2.374 -3.444 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -6.129 -3.515 0.458 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.543 -3.911 -1.524 1.00 0.75 H new ATOM 300 N CYS C 22 -1.756 2.317 -2.666 1.00 0.23 N ATOM 301 CA CYS C 22 -1.015 3.562 -2.520 1.00 0.23 C ATOM 302 C CYS C 22 -0.354 3.978 -3.823 1.00 0.20 C ATOM 303 O CYS C 22 -0.022 3.139 -4.661 1.00 0.25 O ATOM 304 CB CYS C 22 0.062 3.396 -1.450 1.00 0.33 C ATOM 305 SG CYS C 22 -0.582 3.057 0.210 1.00 0.77 S ATOM 0 H CYS C 22 -1.357 1.658 -3.334 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.725 4.337 -2.231 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.726 2.583 -1.743 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.665 4.303 -1.415 1.00 0.33 H new ATOM 310 N CYS C 23 -0.177 5.288 -3.984 1.00 0.20 N ATOM 311 CA CYS C 23 0.665 5.823 -5.044 1.00 0.21 C ATOM 312 C CYS C 23 2.111 5.450 -4.741 1.00 0.22 C ATOM 313 O CYS C 23 2.406 5.073 -3.609 1.00 0.24 O ATOM 314 CB CYS C 23 0.535 7.348 -5.117 1.00 0.22 C ATOM 315 SG CYS C 23 -1.154 7.959 -4.934 1.00 0.24 S ATOM 0 H CYS C 23 -0.608 5.997 -3.391 1.00 0.20 H new ATOM 0 HA CYS C 23 0.354 5.406 -6.002 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.156 7.792 -4.339 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.931 7.689 -6.073 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.650 7.534 -3.810 1.00 0.24 H new ATOM 320 N ASP C 24 3.009 5.562 -5.711 1.00 0.25 N ATOM 321 CA ASP C 24 4.412 5.203 -5.483 1.00 0.29 C ATOM 322 C ASP C 24 4.978 5.928 -4.261 1.00 0.26 C ATOM 323 O ASP C 24 5.564 5.305 -3.376 1.00 0.28 O ATOM 324 CB ASP C 24 5.267 5.517 -6.710 1.00 0.37 C ATOM 325 CG ASP C 24 6.738 5.260 -6.461 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.136 4.079 -6.397 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.503 6.236 -6.319 1.00 2.23 O ATOM 0 H ASP C 24 2.800 5.893 -6.653 1.00 0.25 H new ATOM 0 HA ASP C 24 4.444 4.129 -5.298 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.931 4.910 -7.550 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.125 6.560 -6.993 1.00 0.37 H new ATOM 332 N THR C 25 4.767 7.238 -4.205 1.00 0.25 N ATOM 333 CA THR C 25 5.238 8.049 -3.091 1.00 0.26 C ATOM 334 C THR C 25 4.586 7.606 -1.781 1.00 0.20 C ATOM 335 O THR C 25 5.264 7.408 -0.773 1.00 0.23 O ATOM 336 CB THR C 25 4.942 9.539 -3.340 1.00 0.32 C ATOM 337 OG1 THR C 25 5.387 9.906 -4.655 1.00 0.75 O ATOM 338 CG2 THR C 25 5.635 10.413 -2.306 1.00 0.74 C ATOM 0 H THR C 25 4.269 7.763 -4.924 1.00 0.25 H new ATOM 0 HA THR C 25 6.316 7.910 -3.011 1.00 0.26 H new ATOM 0 HB THR C 25 3.866 9.694 -3.257 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.196 10.854 -4.812 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.409 11.461 -2.505 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.281 10.148 -1.310 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.712 10.257 -2.361 1.00 0.74 H new ATOM 346 N CYS C 26 3.272 7.420 -1.819 1.00 0.16 N ATOM 347 CA CYS C 26 2.513 7.009 -0.642 1.00 0.16 C ATOM 348 C CYS C 26 2.946 5.617 -0.165 1.00 0.16 C ATOM 349 O CYS C 26 2.933 5.324 1.029 1.00 0.21 O ATOM 350 CB CYS C 26 1.016 7.037 -0.972 1.00 0.17 C ATOM 351 SG CYS C 26 0.437 8.646 -1.559 1.00 0.20 S ATOM 0 H CYS C 26 2.706 7.548 -2.658 1.00 0.16 H new ATOM 0 HA CYS C 26 2.712 7.705 0.172 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.805 6.285 -1.732 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.451 6.759 -0.083 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.126 8.507 -2.722 1.00 0.20 H new ATOM 356 N SER C 27 3.347 4.779 -1.112 1.00 0.16 N ATOM 357 CA SER C 27 3.813 3.430 -0.810 1.00 0.21 C ATOM 358 C SER C 27 5.176 3.465 -0.122 1.00 0.22 C ATOM 359 O SER C 27 5.469 2.638 0.734 1.00 0.29 O ATOM 360 CB SER C 27 3.901 2.607 -2.100 1.00 0.26 C ATOM 361 OG SER C 27 4.263 1.261 -1.837 1.00 1.03 O ATOM 0 H SER C 27 3.359 5.012 -2.105 1.00 0.16 H new ATOM 0 HA SER C 27 3.098 2.964 -0.132 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.940 2.632 -2.615 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.633 3.057 -2.770 1.00 0.26 H new ATOM 0 HG SER C 27 4.616 0.852 -2.654 1.00 1.03 H new ATOM 367 N ARG C 28 6.003 4.433 -0.490 1.00 0.20 N ATOM 368 CA ARG C 28 7.358 4.519 0.039 1.00 0.25 C ATOM 369 C ARG C 28 7.369 4.998 1.486 1.00 0.23 C ATOM 370 O ARG C 28 8.238 4.617 2.269 1.00 0.31 O ATOM 371 CB ARG C 28 8.200 5.465 -0.816 1.00 0.33 C ATOM 372 CG ARG C 28 8.440 4.967 -2.231 1.00 0.42 C ATOM 373 CD ARG C 28 9.253 5.968 -3.035 1.00 0.57 C ATOM 374 NE ARG C 28 9.324 5.610 -4.453 1.00 1.30 N ATOM 375 CZ ARG C 28 10.446 5.301 -5.103 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.607 5.252 -4.463 1.00 1.41 N ATOM 377 NH2 ARG C 28 10.397 5.027 -6.400 1.00 2.57 N ATOM 0 H ARG C 28 5.760 5.170 -1.152 1.00 0.20 H new ATOM 0 HA ARG C 28 7.784 3.516 0.008 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.705 6.435 -0.862 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.162 5.621 -0.328 1.00 0.33 H new ATOM 0 HG2 ARG C 28 8.963 4.011 -2.199 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.484 4.791 -2.724 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.810 6.959 -2.934 1.00 0.57 H new ATOM 0 HD3 ARG C 28 10.262 6.027 -2.626 1.00 0.57 H new ATOM 0 HE ARG C 28 8.452 5.596 -4.982 1.00 1.30 H new ATOM 0 HH11 ARG C 28 11.647 5.452 -3.464 1.00 1.41 H new ATOM 0 HH12 ARG C 28 12.459 5.014 -4.970 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.505 5.054 -6.894 1.00 2.57 H new ATOM 0 HH22 ARG C 28 11.252 4.790 -6.904 1.00 2.57 H new ATOM 391 N VAL C 29 6.407 5.833 1.835 1.00 0.20 N ATOM 392 CA VAL C 29 6.390 6.452 3.152 1.00 0.25 C ATOM 393 C VAL C 29 5.592 5.645 4.175 1.00 0.22 C ATOM 394 O VAL C 29 5.992 5.545 5.336 1.00 0.31 O ATOM 395 CB VAL C 29 5.854 7.896 3.088 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.842 8.789 2.360 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.499 7.947 2.406 1.00 0.89 C ATOM 0 H VAL C 29 5.630 6.098 1.230 1.00 0.20 H new ATOM 0 HA VAL C 29 7.427 6.472 3.487 1.00 0.25 H new ATOM 0 HB VAL C 29 5.732 8.258 4.109 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.453 9.806 2.321 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.795 8.785 2.890 1.00 1.04 H new ATOM 0 HG13 VAL C 29 6.989 8.418 1.346 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.146 8.978 2.375 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.589 7.564 1.390 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.788 7.336 2.963 1.00 0.89 H new ATOM 407 N PHE C 30 4.474 5.065 3.758 1.00 0.15 N ATOM 408 CA PHE C 30 3.636 4.303 4.680 1.00 0.17 C ATOM 409 C PHE C 30 3.343 2.922 4.114 1.00 0.17 C ATOM 410 O PHE C 30 2.188 2.512 4.020 1.00 0.25 O ATOM 411 CB PHE C 30 2.313 5.032 4.958 1.00 0.20 C ATOM 412 CG PHE C 30 2.463 6.474 5.369 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.260 6.819 6.452 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.813 7.484 4.672 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.402 8.141 6.831 1.00 0.61 C ATOM 416 CE2 PHE C 30 1.955 8.806 5.049 1.00 0.54 C ATOM 417 CZ PHE C 30 2.730 9.137 6.123 1.00 0.62 C ATOM 0 H PHE C 30 4.128 5.105 2.799 1.00 0.15 H new ATOM 0 HA PHE C 30 4.183 4.202 5.617 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.693 4.986 4.062 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.778 4.498 5.743 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.775 6.047 7.004 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.190 7.234 3.826 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.030 8.401 7.671 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.450 9.581 4.491 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.823 10.170 6.424 1.00 0.62 H new ATOM 427 N HIS C 31 4.396 2.211 3.740 1.00 0.17 N ATOM 428 CA HIS C 31 4.249 0.909 3.102 1.00 0.20 C ATOM 429 C HIS C 31 3.560 -0.095 4.023 1.00 0.22 C ATOM 430 O HIS C 31 2.650 -0.798 3.600 1.00 0.25 O ATOM 431 CB HIS C 31 5.613 0.371 2.663 1.00 0.26 C ATOM 432 CG HIS C 31 5.534 -0.801 1.728 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.020 -0.736 0.450 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.937 -2.084 1.903 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.120 -1.958 -0.096 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.672 -2.814 0.744 1.00 0.37 N ATOM 0 H HIS C 31 5.362 2.513 3.867 1.00 0.17 H new ATOM 0 HA HIS C 31 3.619 1.044 2.223 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.170 1.173 2.178 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.179 0.080 3.548 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.633 0.093 -0.000 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.392 -2.479 2.799 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.791 -2.209 -1.094 1.00 0.38 H new ATOM 444 N GLU C 32 3.966 -0.132 5.285 1.00 0.27 N ATOM 445 CA GLU C 32 3.429 -1.112 6.226 1.00 0.33 C ATOM 446 C GLU C 32 1.925 -0.922 6.387 1.00 0.35 C ATOM 447 O GLU C 32 1.147 -1.868 6.275 1.00 0.41 O ATOM 448 CB GLU C 32 4.102 -0.999 7.601 1.00 0.42 C ATOM 449 CG GLU C 32 5.587 -1.349 7.621 1.00 0.90 C ATOM 450 CD GLU C 32 6.464 -0.280 7.002 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.763 0.724 7.683 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.863 -0.440 5.832 1.00 2.56 O ATOM 0 H GLU C 32 4.661 0.500 5.681 1.00 0.27 H new ATOM 0 HA GLU C 32 3.635 -2.102 5.819 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.979 0.020 7.967 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.580 -1.653 8.299 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.900 -1.514 8.652 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.739 -2.287 7.088 1.00 0.90 H new ATOM 459 N ASP C 33 1.533 0.319 6.629 1.00 0.35 N ATOM 460 CA ASP C 33 0.132 0.663 6.851 1.00 0.39 C ATOM 461 C ASP C 33 -0.674 0.581 5.566 1.00 0.38 C ATOM 462 O ASP C 33 -1.896 0.422 5.599 1.00 0.44 O ATOM 463 CB ASP C 33 0.008 2.064 7.447 1.00 0.42 C ATOM 464 CG ASP C 33 0.479 2.130 8.882 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.263 1.673 9.776 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.592 2.644 9.124 1.00 1.33 O ATOM 0 H ASP C 33 2.170 1.114 6.677 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.271 -0.064 7.556 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.589 2.763 6.845 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.032 2.386 7.395 1.00 0.42 H new ATOM 471 N CYS C 34 0.009 0.708 4.440 1.00 0.32 N ATOM 472 CA CYS C 34 -0.638 0.689 3.135 1.00 0.34 C ATOM 473 C CYS C 34 -1.397 -0.612 2.907 1.00 0.45 C ATOM 474 O CYS C 34 -2.453 -0.628 2.275 1.00 0.71 O ATOM 475 CB CYS C 34 0.397 0.864 2.027 1.00 0.37 C ATOM 476 SG CYS C 34 -0.335 1.055 0.378 1.00 1.35 S ATOM 0 H CYS C 34 1.021 0.827 4.403 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.348 1.516 3.112 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.010 1.738 2.248 1.00 0.37 H new ATOM 0 HB3 CYS C 34 1.063 0.001 2.023 1.00 0.37 H new ATOM 481 N HIS C 35 -0.862 -1.698 3.440 1.00 0.36 N ATOM 482 CA HIS C 35 -1.432 -3.019 3.211 1.00 0.44 C ATOM 483 C HIS C 35 -2.474 -3.356 4.268 1.00 0.54 C ATOM 484 O HIS C 35 -2.484 -4.454 4.824 1.00 0.71 O ATOM 485 CB HIS C 35 -0.324 -4.073 3.193 1.00 0.37 C ATOM 486 CG HIS C 35 0.687 -3.851 2.106 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.624 -4.428 0.858 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.793 -3.069 2.101 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.679 -3.994 0.154 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.420 -3.159 0.865 1.00 0.39 N ATOM 0 H HIS C 35 -0.033 -1.693 4.035 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.930 -3.015 2.241 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.184 -4.073 4.158 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.772 -5.059 3.068 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.096 -5.071 0.528 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.135 -2.468 2.931 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.896 -4.288 -0.862 1.00 0.38 H new ATOM 691 N CYS C 48 -5.907 4.768 -3.690 1.00 0.39 N ATOM 692 CA CYS C 48 -4.944 5.077 -2.644 1.00 0.28 C ATOM 693 C CYS C 48 -5.685 5.544 -1.399 1.00 0.25 C ATOM 694 O CYS C 48 -6.242 6.643 -1.378 1.00 0.27 O ATOM 695 CB CYS C 48 -3.963 6.159 -3.113 1.00 0.24 C ATOM 696 SG CYS C 48 -2.768 6.694 -1.857 1.00 0.19 S ATOM 0 HA CYS C 48 -4.372 4.179 -2.412 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.417 5.784 -3.979 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.532 7.027 -3.446 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.622 7.984 -1.918 1.00 0.19 H new ATOM 701 N ILE C 49 -5.689 4.702 -0.370 1.00 0.27 N ATOM 702 CA ILE C 49 -6.440 4.975 0.855 1.00 0.34 C ATOM 703 C ILE C 49 -6.001 6.278 1.514 1.00 0.35 C ATOM 704 O ILE C 49 -6.812 6.981 2.107 1.00 0.46 O ATOM 705 CB ILE C 49 -6.324 3.820 1.880 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.854 3.426 2.100 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.153 2.620 1.435 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.663 2.307 3.100 1.00 0.47 C ATOM 0 H ILE C 49 -5.178 3.819 -0.359 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.482 5.068 0.550 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.721 4.170 2.833 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.422 3.125 1.146 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.300 4.301 2.439 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.058 1.820 2.169 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.200 2.912 1.350 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.795 2.269 0.467 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.600 2.086 3.201 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.064 2.611 4.067 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.187 1.416 2.754 1.00 0.47 H new ATOM 720 N PHE C 50 -4.725 6.609 1.395 1.00 0.30 N ATOM 721 CA PHE C 50 -4.207 7.827 2.006 1.00 0.37 C ATOM 722 C PHE C 50 -4.641 9.067 1.228 1.00 0.40 C ATOM 723 O PHE C 50 -4.953 10.098 1.818 1.00 0.57 O ATOM 724 CB PHE C 50 -2.679 7.773 2.125 1.00 0.39 C ATOM 725 CG PHE C 50 -2.202 6.653 3.008 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.320 6.744 4.387 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.650 5.504 2.462 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.899 5.713 5.202 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.224 4.471 3.274 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.351 4.575 4.645 1.00 0.89 C ATOM 0 H PHE C 50 -4.033 6.059 0.886 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.628 7.896 3.009 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.246 7.656 1.132 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.316 8.721 2.521 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.747 7.633 4.828 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.552 5.416 1.390 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.998 5.796 6.274 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.792 3.583 2.837 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.022 3.767 5.281 1.00 0.89 H new ATOM 740 N CYS C 51 -4.655 8.974 -0.095 1.00 0.27 N ATOM 741 CA CYS C 51 -5.069 10.101 -0.921 1.00 0.31 C ATOM 742 C CYS C 51 -6.590 10.270 -0.932 1.00 0.46 C ATOM 743 O CYS C 51 -7.092 11.394 -0.902 1.00 0.57 O ATOM 744 CB CYS C 51 -4.528 9.967 -2.345 1.00 0.24 C ATOM 745 SG CYS C 51 -2.774 10.370 -2.500 1.00 0.29 S ATOM 0 H CYS C 51 -4.387 8.139 -0.616 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.643 11.000 -0.476 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.688 8.945 -2.690 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.101 10.619 -3.004 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.211 9.545 -3.332 1.00 0.29 H new