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= 1.17 USER MOD Set 1.2: C 26 CYS SG : rot 122:sc= 0.289 USER MOD Set 1.3: C 48 CYS SG : rot -143:sc= 0.554 USER MOD Set 1.4: C 51 CYS SG : rot 138:sc= 0.735 USER MOD Set 2.1: C 11 CYS SG : rot -132:sc= -0.888 USER MOD Set 2.2: C 14 CYS SG : rot 55:sc= 1.1 USER MOD Set 2.3: C 27 SER OG : rot -86:sc= 0.0609 USER MOD Set 2.4: C 31 HIS : no HE2:sc= -1.51! C(o=-3.7!,f=-7.5!) USER MOD Set 2.5: C 35 HIS :FLIP no HD1:sc= -2.45! F(o=-6,f=-3.7!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.405 -7.109 4.361 1.00 0.58 N ATOM 146 CA CYS C 11 5.975 -7.044 4.140 1.00 0.44 C ATOM 147 C CYS C 11 5.479 -8.366 3.566 1.00 0.37 C ATOM 148 O CYS C 11 5.627 -8.637 2.369 1.00 0.37 O ATOM 149 CB CYS C 11 5.681 -5.891 3.183 1.00 0.42 C ATOM 150 SG CYS C 11 3.937 -5.613 2.830 1.00 0.31 S ATOM 0 HA CYS C 11 5.455 -6.870 5.082 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.101 -4.976 3.602 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.200 -6.079 2.243 1.00 0.42 H new ATOM 0 HG CYS C 11 3.768 -5.495 1.547 1.00 0.31 H new ATOM 155 N GLU C 12 4.893 -9.183 4.431 1.00 0.38 N ATOM 156 CA GLU C 12 4.498 -10.536 4.072 1.00 0.38 C ATOM 157 C GLU C 12 3.465 -10.527 2.962 1.00 0.32 C ATOM 158 O GLU C 12 3.513 -11.354 2.052 1.00 0.36 O ATOM 159 CB GLU C 12 3.930 -11.260 5.289 1.00 0.46 C ATOM 160 CG GLU C 12 3.597 -12.717 5.017 1.00 1.30 C ATOM 161 CD GLU C 12 2.888 -13.375 6.175 1.00 1.87 C ATOM 162 OE1 GLU C 12 3.523 -13.565 7.231 1.00 2.11 O ATOM 163 OE2 GLU C 12 1.691 -13.704 6.035 1.00 2.70 O ATOM 0 H GLU C 12 4.680 -8.928 5.395 1.00 0.38 H new ATOM 0 HA GLU C 12 5.386 -11.060 3.717 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.650 -11.205 6.105 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.030 -10.744 5.623 1.00 0.46 H new ATOM 0 HG2 GLU C 12 2.971 -12.783 4.127 1.00 1.30 H new ATOM 0 HG3 GLU C 12 4.516 -13.262 4.801 1.00 1.30 H new ATOM 170 N VAL C 13 2.545 -9.576 3.023 1.00 0.28 N ATOM 171 CA VAL C 13 1.456 -9.522 2.067 1.00 0.28 C ATOM 172 C VAL C 13 1.979 -9.273 0.652 1.00 0.22 C ATOM 173 O VAL C 13 1.555 -9.933 -0.289 1.00 0.22 O ATOM 174 CB VAL C 13 0.407 -8.458 2.465 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.044 -7.095 2.621 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.723 -8.396 1.454 1.00 0.90 C ATOM 0 H VAL C 13 2.533 -8.834 3.723 1.00 0.28 H new ATOM 0 HA VAL C 13 0.961 -10.493 2.077 1.00 0.28 H new ATOM 0 HB VAL C 13 -0.009 -8.756 3.427 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.282 -6.367 2.901 1.00 0.83 H new ATOM 0 HG12 VAL C 13 1.808 -7.137 3.397 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.501 -6.797 1.677 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.445 -7.639 1.761 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.321 -8.138 0.474 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -1.216 -9.367 1.400 1.00 0.90 H new ATOM 186 N CYS C 14 2.927 -8.350 0.506 1.00 0.22 N ATOM 187 CA CYS C 14 3.530 -8.090 -0.798 1.00 0.23 C ATOM 188 C CYS C 14 4.302 -9.305 -1.291 1.00 0.21 C ATOM 189 O CYS C 14 4.295 -9.619 -2.481 1.00 0.27 O ATOM 190 CB CYS C 14 4.449 -6.870 -0.743 1.00 0.31 C ATOM 191 SG CYS C 14 3.577 -5.294 -0.878 1.00 0.42 S ATOM 0 H CYS C 14 3.291 -7.775 1.266 1.00 0.22 H new ATOM 0 HA CYS C 14 2.723 -7.883 -1.500 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.005 -6.888 0.194 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.180 -6.941 -1.549 1.00 0.31 H new ATOM 0 HG CYS C 14 2.656 -5.228 0.037 1.00 0.42 H new ATOM 196 N ARG C 15 4.948 -9.992 -0.362 1.00 0.21 N ATOM 197 CA ARG C 15 5.696 -11.200 -0.679 1.00 0.27 C ATOM 198 C ARG C 15 4.753 -12.306 -1.144 1.00 0.27 C ATOM 199 O ARG C 15 5.075 -13.085 -2.043 1.00 0.36 O ATOM 200 CB ARG C 15 6.483 -11.648 0.552 1.00 0.36 C ATOM 201 CG ARG C 15 7.251 -12.944 0.362 1.00 1.07 C ATOM 202 CD ARG C 15 7.998 -13.326 1.628 1.00 1.04 C ATOM 203 NE ARG C 15 8.767 -14.563 1.471 1.00 1.79 N ATOM 204 CZ ARG C 15 9.482 -15.120 2.446 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.526 -14.558 3.651 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.153 -16.240 2.215 1.00 3.06 N ATOM 0 H ARG C 15 4.970 -9.732 0.624 1.00 0.21 H new ATOM 0 HA ARG C 15 6.392 -10.988 -1.490 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.184 -10.860 0.828 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.793 -11.767 1.387 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.561 -13.742 0.088 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.957 -12.835 -0.462 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.671 -12.516 1.908 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.286 -13.445 2.445 1.00 1.04 H new ATOM 0 HE ARG C 15 8.754 -15.024 0.561 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.010 -13.697 3.831 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.075 -14.989 4.395 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.121 -16.673 1.292 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.702 -16.669 2.960 1.00 3.06 H new ATOM 220 N ASP C 16 3.583 -12.360 -0.524 1.00 0.25 N ATOM 221 CA ASP C 16 2.550 -13.327 -0.884 1.00 0.35 C ATOM 222 C ASP C 16 1.872 -12.955 -2.202 1.00 0.40 C ATOM 223 O ASP C 16 1.202 -13.778 -2.822 1.00 0.55 O ATOM 224 CB ASP C 16 1.516 -13.406 0.243 1.00 0.39 C ATOM 225 CG ASP C 16 0.425 -14.430 -0.012 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.675 -15.637 0.199 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.696 -14.031 -0.394 1.00 1.87 O ATOM 0 H ASP C 16 3.321 -11.738 0.241 1.00 0.25 H new ATOM 0 HA ASP C 16 3.019 -14.301 -1.021 1.00 0.35 H new ATOM 0 HB2 ASP C 16 2.024 -13.651 1.176 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.060 -12.425 0.377 1.00 0.39 H new ATOM 232 N GLY C 17 2.069 -11.720 -2.641 1.00 0.33 N ATOM 233 CA GLY C 17 1.468 -11.268 -3.881 1.00 0.42 C ATOM 234 C GLY C 17 0.200 -10.464 -3.662 1.00 0.37 C ATOM 235 O GLY C 17 -0.617 -10.321 -4.571 1.00 0.46 O ATOM 0 H GLY C 17 2.635 -11.021 -2.160 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.188 -10.660 -4.428 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.241 -12.132 -4.506 1.00 0.42 H new ATOM 239 N GLY C 18 0.032 -9.956 -2.449 1.00 0.27 N ATOM 240 CA GLY C 18 -1.112 -9.119 -2.137 1.00 0.30 C ATOM 241 C GLY C 18 -1.049 -7.767 -2.822 1.00 0.33 C ATOM 242 O GLY C 18 -0.035 -7.419 -3.436 1.00 0.41 O ATOM 0 H GLY C 18 0.672 -10.109 -1.670 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.026 -9.632 -2.437 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.168 -8.973 -1.058 1.00 0.30 H new ATOM 246 N GLU C 19 -2.122 -6.998 -2.707 1.00 0.44 N ATOM 247 CA GLU C 19 -2.221 -5.717 -3.392 1.00 0.55 C ATOM 248 C GLU C 19 -1.526 -4.611 -2.617 1.00 0.42 C ATOM 249 O GLU C 19 -1.131 -4.786 -1.460 1.00 0.45 O ATOM 250 CB GLU C 19 -3.682 -5.328 -3.603 1.00 0.83 C ATOM 251 CG GLU C 19 -4.469 -6.320 -4.434 1.00 1.15 C ATOM 252 CD GLU C 19 -3.783 -6.687 -5.733 1.00 1.59 C ATOM 253 OE1 GLU C 19 -3.181 -5.787 -6.354 1.00 1.93 O ATOM 254 OE2 GLU C 19 -3.820 -7.869 -6.130 1.00 2.16 O ATOM 0 H GLU C 19 -2.938 -7.239 -2.145 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.727 -5.835 -4.356 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.163 -5.221 -2.631 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.721 -4.352 -4.087 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.633 -7.225 -3.849 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -5.451 -5.901 -4.655 1.00 1.15 H new ATOM 261 N LEU C 20 -1.385 -3.472 -3.270 1.00 0.40 N ATOM 262 CA LEU C 20 -0.828 -2.292 -2.651 1.00 0.34 C ATOM 263 C LEU C 20 -1.773 -1.121 -2.905 1.00 0.31 C ATOM 264 O LEU C 20 -2.030 -0.757 -4.053 1.00 0.38 O ATOM 265 CB LEU C 20 0.566 -2.019 -3.222 1.00 0.40 C ATOM 266 CG LEU C 20 1.515 -1.224 -2.317 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.941 -1.345 -2.823 1.00 0.55 C ATOM 268 CD2 LEU C 20 1.115 0.242 -2.247 1.00 0.59 C ATOM 0 H LEU C 20 -1.655 -3.343 -4.245 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.723 -2.435 -1.576 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.035 -2.974 -3.458 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.453 -1.479 -4.162 1.00 0.40 H new ATOM 0 HG LEU C 20 1.449 -1.642 -1.313 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.607 -0.777 -2.174 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.240 -2.393 -2.822 1.00 0.55 H new ATOM 0 HD13 LEU C 20 3.002 -0.952 -3.838 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.808 0.778 -1.598 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.146 0.676 -3.247 1.00 0.59 H new ATOM 0 HD23 LEU C 20 0.105 0.325 -1.847 1.00 0.59 H new ATOM 280 N PHE C 21 -2.284 -0.536 -1.836 1.00 0.31 N ATOM 281 CA PHE C 21 -3.342 0.462 -1.945 1.00 0.32 C ATOM 282 C PHE C 21 -2.781 1.866 -1.766 1.00 0.29 C ATOM 283 O PHE C 21 -3.309 2.668 -0.994 1.00 0.35 O ATOM 284 CB PHE C 21 -4.435 0.178 -0.902 1.00 0.41 C ATOM 285 CG PHE C 21 -5.016 -1.206 -1.014 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.917 -1.516 -2.021 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.652 -2.201 -0.118 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.441 -2.788 -2.133 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.173 -3.476 -0.228 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.070 -3.769 -1.236 1.00 0.75 C ATOM 0 H PHE C 21 -1.986 -0.733 -0.881 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.780 0.401 -2.941 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.019 0.311 0.097 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.234 0.911 -1.014 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.212 -0.753 -2.726 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -3.953 -1.976 0.674 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.142 -3.016 -2.923 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -4.879 -4.243 0.474 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.481 -4.764 -1.322 1.00 0.75 H new ATOM 300 N CYS C 22 -1.711 2.162 -2.493 1.00 0.23 N ATOM 301 CA CYS C 22 -1.029 3.441 -2.365 1.00 0.23 C ATOM 302 C CYS C 22 -0.369 3.842 -3.676 1.00 0.20 C ATOM 303 O CYS C 22 -0.113 3.001 -4.538 1.00 0.25 O ATOM 304 CB CYS C 22 0.037 3.357 -1.271 1.00 0.33 C ATOM 305 SG CYS C 22 -0.626 3.166 0.406 1.00 0.77 S ATOM 0 H CYS C 22 -1.297 1.531 -3.179 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.772 4.194 -2.102 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.696 2.516 -1.486 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.649 4.258 -1.306 1.00 0.33 H new ATOM 310 N CYS C 23 -0.115 5.139 -3.818 1.00 0.20 N ATOM 311 CA CYS C 23 0.663 5.658 -4.933 1.00 0.21 C ATOM 312 C CYS C 23 2.140 5.380 -4.679 1.00 0.22 C ATOM 313 O CYS C 23 2.503 5.025 -3.558 1.00 0.24 O ATOM 314 CB CYS C 23 0.441 7.168 -5.069 1.00 0.22 C ATOM 315 SG CYS C 23 -1.279 7.674 -4.884 1.00 0.24 S ATOM 0 H CYS C 23 -0.441 5.854 -3.167 1.00 0.20 H new ATOM 0 HA CYS C 23 0.347 5.170 -5.855 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.043 7.683 -4.320 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.802 7.492 -6.045 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.727 7.274 -3.731 1.00 0.24 H new ATOM 320 N ASP C 24 2.983 5.552 -5.691 1.00 0.25 N ATOM 321 CA ASP C 24 4.422 5.326 -5.534 1.00 0.29 C ATOM 322 C ASP C 24 4.963 6.122 -4.352 1.00 0.26 C ATOM 323 O ASP C 24 5.619 5.573 -3.467 1.00 0.28 O ATOM 324 CB ASP C 24 5.165 5.721 -6.815 1.00 0.37 C ATOM 325 CG ASP C 24 6.668 5.557 -6.699 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.167 4.423 -6.872 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.355 6.557 -6.407 1.00 2.23 O ATOM 0 H ASP C 24 2.700 5.846 -6.626 1.00 0.25 H new ATOM 0 HA ASP C 24 4.584 4.265 -5.344 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.801 5.112 -7.643 1.00 0.37 H new ATOM 0 HB3 ASP C 24 4.935 6.759 -7.057 1.00 0.37 H new ATOM 332 N THR C 25 4.632 7.406 -4.320 1.00 0.25 N ATOM 333 CA THR C 25 5.070 8.287 -3.248 1.00 0.26 C ATOM 334 C THR C 25 4.503 7.839 -1.898 1.00 0.20 C ATOM 335 O THR C 25 5.230 7.731 -0.912 1.00 0.23 O ATOM 336 CB THR C 25 4.640 9.740 -3.530 1.00 0.32 C ATOM 337 OG1 THR C 25 5.024 10.107 -4.863 1.00 0.75 O ATOM 338 CG2 THR C 25 5.273 10.702 -2.534 1.00 0.74 C ATOM 0 H THR C 25 4.058 7.862 -5.029 1.00 0.25 H new ATOM 0 HA THR C 25 6.158 8.236 -3.204 1.00 0.26 H new ATOM 0 HB THR C 25 3.557 9.802 -3.427 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.748 11.030 -5.040 1.00 0.75 H new ATOM 0 HG21 THR C 25 4.952 11.720 -2.757 1.00 0.74 H new ATOM 0 HG22 THR C 25 4.962 10.436 -1.524 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.359 10.640 -2.608 1.00 0.74 H new ATOM 346 N CYS C 26 3.205 7.557 -1.878 1.00 0.16 N ATOM 347 CA CYS C 26 2.508 7.175 -0.653 1.00 0.16 C ATOM 348 C CYS C 26 3.021 5.841 -0.095 1.00 0.16 C ATOM 349 O CYS C 26 3.112 5.658 1.119 1.00 0.21 O ATOM 350 CB CYS C 26 1.003 7.109 -0.933 1.00 0.17 C ATOM 351 SG CYS C 26 0.326 8.661 -1.572 1.00 0.20 S ATOM 0 H CYS C 26 2.608 7.586 -2.705 1.00 0.16 H new ATOM 0 HA CYS C 26 2.706 7.929 0.109 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.809 6.313 -1.651 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.481 6.844 -0.014 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.233 8.448 -2.726 1.00 0.20 H new ATOM 356 N SER C 27 3.369 4.922 -0.986 1.00 0.16 N ATOM 357 CA SER C 27 3.875 3.614 -0.582 1.00 0.21 C ATOM 358 C SER C 27 5.277 3.736 0.011 1.00 0.22 C ATOM 359 O SER C 27 5.621 3.051 0.969 1.00 0.29 O ATOM 360 CB SER C 27 3.901 2.665 -1.782 1.00 0.26 C ATOM 361 OG SER C 27 4.240 1.344 -1.391 1.00 1.03 O ATOM 0 H SER C 27 3.311 5.057 -1.995 1.00 0.16 H new ATOM 0 HA SER C 27 3.208 3.211 0.180 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.925 2.663 -2.267 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.622 3.025 -2.517 1.00 0.26 H new ATOM 0 HG SER C 27 5.215 1.249 -1.372 1.00 1.03 H new ATOM 367 N ARG C 28 6.071 4.634 -0.552 1.00 0.20 N ATOM 368 CA ARG C 28 7.459 4.798 -0.145 1.00 0.25 C ATOM 369 C ARG C 28 7.573 5.339 1.273 1.00 0.23 C ATOM 370 O ARG C 28 8.573 5.112 1.955 1.00 0.31 O ATOM 371 CB ARG C 28 8.176 5.723 -1.123 1.00 0.33 C ATOM 372 CG ARG C 28 8.523 5.047 -2.439 1.00 0.42 C ATOM 373 CD ARG C 28 8.697 6.054 -3.565 1.00 0.57 C ATOM 374 NE ARG C 28 9.813 6.971 -3.346 1.00 1.30 N ATOM 375 CZ ARG C 28 10.289 7.781 -4.289 1.00 1.57 C ATOM 376 NH1 ARG C 28 9.739 7.785 -5.501 1.00 1.41 N ATOM 377 NH2 ARG C 28 11.307 8.588 -4.023 1.00 2.57 N ATOM 0 H ARG C 28 5.775 5.265 -1.297 1.00 0.20 H new ATOM 0 HA ARG C 28 7.931 3.816 -0.158 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.546 6.590 -1.322 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.090 6.093 -0.660 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.442 4.472 -2.321 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.736 4.340 -2.703 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.852 5.519 -4.502 1.00 0.57 H new ATOM 0 HD3 ARG C 28 7.778 6.629 -3.675 1.00 0.57 H new ATOM 0 HE ARG C 28 10.249 6.992 -2.424 1.00 1.30 H new ATOM 0 HH11 ARG C 28 8.953 7.168 -5.707 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.103 8.405 -6.224 1.00 1.41 H new ATOM 0 HH21 ARG C 28 11.728 8.589 -3.094 1.00 2.57 H new ATOM 0 HH22 ARG C 28 11.670 9.208 -4.748 1.00 2.57 H new ATOM 391 N VAL C 29 6.554 6.057 1.717 1.00 0.20 N ATOM 392 CA VAL C 29 6.570 6.634 3.051 1.00 0.25 C ATOM 393 C VAL C 29 5.811 5.777 4.065 1.00 0.22 C ATOM 394 O VAL C 29 6.279 5.588 5.189 1.00 0.31 O ATOM 395 CB VAL C 29 6.020 8.077 3.059 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.001 9.017 2.382 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.666 8.158 2.374 1.00 0.89 C ATOM 0 H VAL C 29 5.711 6.253 1.177 1.00 0.20 H new ATOM 0 HA VAL C 29 7.617 6.662 3.354 1.00 0.25 H new ATOM 0 HB VAL C 29 5.892 8.379 4.098 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.601 10.031 2.394 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.952 8.995 2.914 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.155 8.701 1.350 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.307 9.187 2.397 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.762 7.830 1.339 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.956 7.515 2.894 1.00 0.89 H new ATOM 407 N PHE C 30 4.654 5.247 3.679 1.00 0.15 N ATOM 408 CA PHE C 30 3.833 4.471 4.607 1.00 0.17 C ATOM 409 C PHE C 30 3.453 3.116 4.008 1.00 0.17 C ATOM 410 O PHE C 30 2.275 2.774 3.926 1.00 0.25 O ATOM 411 CB PHE C 30 2.556 5.237 4.984 1.00 0.20 C ATOM 412 CG PHE C 30 2.782 6.651 5.462 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.578 6.900 6.572 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.213 7.729 4.798 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.795 8.192 7.010 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.429 9.022 5.235 1.00 0.54 C ATOM 417 CZ PHE C 30 3.179 9.260 6.341 1.00 0.62 C ATOM 0 H PHE C 30 4.265 5.338 2.740 1.00 0.15 H new ATOM 0 HA PHE C 30 4.429 4.306 5.505 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.896 5.263 4.117 1.00 0.20 H new ATOM 0 HB3 PHE C 30 2.035 4.684 5.765 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.033 6.074 7.099 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.594 7.555 3.930 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.434 8.378 7.861 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.998 9.850 4.692 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.301 10.269 6.705 1.00 0.62 H new ATOM 427 N HIS C 31 4.457 2.352 3.595 1.00 0.17 N ATOM 428 CA HIS C 31 4.232 1.046 2.975 1.00 0.20 C ATOM 429 C HIS C 31 3.526 0.080 3.924 1.00 0.22 C ATOM 430 O HIS C 31 2.530 -0.528 3.561 1.00 0.25 O ATOM 431 CB HIS C 31 5.560 0.437 2.510 1.00 0.26 C ATOM 432 CG HIS C 31 5.417 -0.845 1.735 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.979 -0.915 0.429 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.690 -2.125 2.103 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.998 -2.206 0.055 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.423 -2.982 1.036 1.00 0.37 N ATOM 0 H HIS C 31 5.440 2.613 3.677 1.00 0.17 H new ATOM 0 HA HIS C 31 3.584 1.205 2.113 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.083 1.166 1.891 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.187 0.252 3.383 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.691 -0.126 -0.151 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.057 -2.431 3.072 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.704 -2.563 -0.921 1.00 0.38 H new ATOM 444 N GLU C 32 4.019 -0.030 5.148 1.00 0.27 N ATOM 445 CA GLU C 32 3.523 -1.039 6.078 1.00 0.33 C ATOM 446 C GLU C 32 2.085 -0.735 6.488 1.00 0.35 C ATOM 447 O GLU C 32 1.245 -1.631 6.571 1.00 0.41 O ATOM 448 CB GLU C 32 4.427 -1.112 7.308 1.00 0.42 C ATOM 449 CG GLU C 32 5.867 -1.467 6.973 1.00 0.90 C ATOM 450 CD GLU C 32 6.773 -1.451 8.185 1.00 1.72 C ATOM 451 OE1 GLU C 32 7.337 -0.381 8.503 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.923 -2.504 8.833 1.00 2.15 O ATOM 0 H GLU C 32 4.760 0.564 5.522 1.00 0.27 H new ATOM 0 HA GLU C 32 3.536 -2.007 5.577 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.407 -0.152 7.823 1.00 0.42 H new ATOM 0 HB3 GLU C 32 4.028 -1.854 8.000 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.896 -2.457 6.517 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.247 -0.763 6.232 1.00 0.90 H new ATOM 459 N ASP C 33 1.812 0.539 6.719 1.00 0.35 N ATOM 460 CA ASP C 33 0.471 0.990 7.080 1.00 0.39 C ATOM 461 C ASP C 33 -0.480 0.858 5.896 1.00 0.38 C ATOM 462 O ASP C 33 -1.694 0.750 6.069 1.00 0.44 O ATOM 463 CB ASP C 33 0.501 2.447 7.548 1.00 0.42 C ATOM 464 CG ASP C 33 1.267 2.644 8.840 1.00 0.88 C ATOM 465 OD1 ASP C 33 2.514 2.705 8.794 1.00 1.33 O ATOM 466 OD2 ASP C 33 0.627 2.749 9.909 1.00 1.28 O ATOM 0 H ASP C 33 2.504 1.286 6.663 1.00 0.35 H new ATOM 0 HA ASP C 33 0.115 0.359 7.894 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.951 3.063 6.769 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.522 2.800 7.682 1.00 0.42 H new ATOM 471 N CYS C 34 0.085 0.867 4.699 1.00 0.32 N ATOM 472 CA CYS C 34 -0.692 0.839 3.463 1.00 0.34 C ATOM 473 C CYS C 34 -1.519 -0.439 3.337 1.00 0.45 C ATOM 474 O CYS C 34 -2.606 -0.434 2.762 1.00 0.71 O ATOM 475 CB CYS C 34 0.242 0.955 2.260 1.00 0.37 C ATOM 476 SG CYS C 34 -0.618 1.158 0.675 1.00 1.35 S ATOM 0 H CYS C 34 1.094 0.894 4.553 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.379 1.685 3.490 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.909 1.804 2.411 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.867 0.063 2.211 1.00 0.37 H new ATOM 481 N HIS C 35 -1.008 -1.531 3.885 1.00 0.36 N ATOM 482 CA HIS C 35 -1.666 -2.825 3.748 1.00 0.44 C ATOM 483 C HIS C 35 -2.551 -3.103 4.955 1.00 0.54 C ATOM 484 O HIS C 35 -2.889 -4.252 5.246 1.00 0.71 O ATOM 485 CB HIS C 35 -0.629 -3.941 3.588 1.00 0.37 C ATOM 486 CG HIS C 35 0.379 -3.673 2.510 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.542 -2.983 2.574 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.267 -4.105 1.207 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.155 -2.988 1.330 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.349 -3.677 0.541 1.00 0.39 N flip ATOM 0 H HIS C 35 -0.144 -1.549 4.427 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.290 -2.798 2.855 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.108 -4.080 4.535 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.144 -4.876 3.368 1.00 0.37 H new ATOM 0 HD2 HIS C 35 -0.546 -4.684 0.796 1.00 0.39 H new ATOM 0 HE1 HIS C 35 3.094 -2.526 1.062 1.00 0.38 H new ATOM 0 HE2 HIS C 35 1.527 -3.859 -0.447 1.00 0.39 H new ATOM 691 N CYS C 48 -5.715 4.230 -3.351 1.00 0.39 N ATOM 692 CA CYS C 48 -4.834 4.766 -2.328 1.00 0.28 C ATOM 693 C CYS C 48 -5.647 5.265 -1.145 1.00 0.25 C ATOM 694 O CYS C 48 -6.241 6.342 -1.200 1.00 0.27 O ATOM 695 CB CYS C 48 -3.965 5.896 -2.883 1.00 0.24 C ATOM 696 SG CYS C 48 -2.800 6.600 -1.685 1.00 0.19 S ATOM 0 HA CYS C 48 -4.175 3.964 -1.996 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.405 5.520 -3.739 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.614 6.691 -3.251 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.708 7.883 -1.871 1.00 0.19 H new ATOM 701 N ILE C 49 -5.660 4.480 -0.077 1.00 0.27 N ATOM 702 CA ILE C 49 -6.432 4.814 1.115 1.00 0.34 C ATOM 703 C ILE C 49 -5.984 6.142 1.721 1.00 0.35 C ATOM 704 O ILE C 49 -6.770 6.827 2.373 1.00 0.46 O ATOM 705 CB ILE C 49 -6.354 3.700 2.189 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.895 3.313 2.481 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.166 2.483 1.755 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.750 2.189 3.486 1.00 0.47 C ATOM 0 H ILE C 49 -5.143 3.603 -0.010 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.469 4.907 0.791 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.784 4.087 3.113 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.413 3.018 1.549 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.363 4.190 2.851 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.100 1.710 2.521 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.208 2.771 1.618 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.770 2.098 0.815 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.693 1.973 3.640 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.201 2.487 4.433 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.252 1.297 3.110 1.00 0.47 H new ATOM 720 N PHE C 50 -4.728 6.511 1.495 1.00 0.30 N ATOM 721 CA PHE C 50 -4.209 7.773 2.010 1.00 0.37 C ATOM 722 C PHE C 50 -4.724 8.958 1.199 1.00 0.40 C ATOM 723 O PHE C 50 -5.127 9.966 1.763 1.00 0.57 O ATOM 724 CB PHE C 50 -2.677 7.763 2.045 1.00 0.39 C ATOM 725 CG PHE C 50 -2.128 6.738 3.000 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.142 6.971 4.366 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.614 5.538 2.536 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.657 6.029 5.250 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.125 4.593 3.417 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.148 4.838 4.774 1.00 0.89 C ATOM 0 H PHE C 50 -4.055 5.959 0.963 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.572 7.886 3.032 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.295 7.563 1.044 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.317 8.751 2.332 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.538 7.902 4.744 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.595 5.339 1.475 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.676 6.223 6.312 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.725 3.662 3.043 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.768 4.099 5.463 1.00 0.89 H new ATOM 740 N CYS C 51 -4.721 8.834 -0.121 1.00 0.27 N ATOM 741 CA CYS C 51 -5.230 9.903 -0.977 1.00 0.31 C ATOM 742 C CYS C 51 -6.759 9.936 -0.960 1.00 0.46 C ATOM 743 O CYS C 51 -7.375 10.972 -1.217 1.00 0.57 O ATOM 744 CB CYS C 51 -4.705 9.758 -2.406 1.00 0.24 C ATOM 745 SG CYS C 51 -2.963 10.207 -2.593 1.00 0.29 S ATOM 0 H CYS C 51 -4.376 8.014 -0.621 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.867 10.851 -0.580 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.841 8.726 -2.730 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.305 10.382 -3.068 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.375 9.348 -3.372 1.00 0.29 H new