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= 1.36 USER MOD Set 1.2: C 26 CYS SG : rot 124:sc= 0.37 USER MOD Set 1.3: C 48 CYS SG : rot -141:sc= 0.266 USER MOD Set 1.4: C 51 CYS SG : rot 139:sc= 0.783 USER MOD Set 2.1: C 11 CYS SG : rot -132:sc= 0.645 USER MOD Set 2.2: C 14 CYS SG : rot 39:sc= 1.22 USER MOD Set 2.3: C 31 HIS :FLIP no HD1:sc= -1.67 F(o=-1.1!,f=-0.16) USER MOD Set 2.4: C 35 HIS :FLIP no HE2:sc= -0.362 F(o=-3.3!,f=-0.16) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 27 SER OG : rot -78:sc= 0.656 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.725 -7.038 4.431 1.00 0.58 N ATOM 146 CA CYS C 11 6.298 -7.058 4.156 1.00 0.44 C ATOM 147 C CYS C 11 5.893 -8.411 3.583 1.00 0.37 C ATOM 148 O CYS C 11 6.062 -8.673 2.389 1.00 0.37 O ATOM 149 CB CYS C 11 5.959 -5.931 3.183 1.00 0.42 C ATOM 150 SG CYS C 11 4.237 -5.833 2.636 1.00 0.31 S ATOM 0 HA CYS C 11 5.743 -6.905 5.082 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.223 -4.983 3.652 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.592 -6.038 2.302 1.00 0.42 H new ATOM 0 HG CYS C 11 4.199 -5.701 1.343 1.00 0.31 H new ATOM 155 N GLU C 12 5.361 -9.263 4.445 1.00 0.38 N ATOM 156 CA GLU C 12 4.953 -10.602 4.051 1.00 0.38 C ATOM 157 C GLU C 12 3.804 -10.543 3.061 1.00 0.32 C ATOM 158 O GLU C 12 3.601 -11.462 2.270 1.00 0.36 O ATOM 159 CB GLU C 12 4.555 -11.416 5.278 1.00 0.46 C ATOM 160 CG GLU C 12 5.700 -11.624 6.253 1.00 1.30 C ATOM 161 CD GLU C 12 5.286 -12.390 7.490 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.258 -13.636 7.440 1.00 2.11 O ATOM 163 OE2 GLU C 12 4.966 -11.749 8.512 1.00 2.70 O ATOM 0 H GLU C 12 5.201 -9.049 5.429 1.00 0.38 H new ATOM 0 HA GLU C 12 5.798 -11.090 3.566 1.00 0.38 H new ATOM 0 HB2 GLU C 12 3.736 -10.912 5.791 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.179 -12.387 4.956 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.505 -12.161 5.751 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.100 -10.654 6.549 1.00 1.30 H new ATOM 170 N VAL C 13 3.069 -9.441 3.092 1.00 0.28 N ATOM 171 CA VAL C 13 1.943 -9.249 2.197 1.00 0.28 C ATOM 172 C VAL C 13 2.420 -9.137 0.754 1.00 0.22 C ATOM 173 O VAL C 13 1.895 -9.801 -0.135 1.00 0.22 O ATOM 174 CB VAL C 13 1.140 -7.991 2.574 1.00 0.35 C ATOM 175 CG1 VAL C 13 -0.066 -7.829 1.667 1.00 0.83 C ATOM 176 CG2 VAL C 13 0.714 -8.053 4.029 1.00 0.90 C ATOM 0 H VAL C 13 3.235 -8.664 3.732 1.00 0.28 H new ATOM 0 HA VAL C 13 1.293 -10.118 2.295 1.00 0.28 H new ATOM 0 HB VAL C 13 1.782 -7.120 2.439 1.00 0.35 H new ATOM 0 HG11 VAL C 13 -0.618 -6.934 1.952 1.00 0.83 H new ATOM 0 HG12 VAL C 13 0.266 -7.736 0.633 1.00 0.83 H new ATOM 0 HG13 VAL C 13 -0.713 -8.701 1.763 1.00 0.83 H new ATOM 0 HG21 VAL C 13 0.147 -7.157 4.281 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.091 -8.933 4.189 1.00 0.90 H new ATOM 0 HG23 VAL C 13 1.597 -8.114 4.665 1.00 0.90 H new ATOM 186 N CYS C 14 3.437 -8.314 0.530 1.00 0.22 N ATOM 187 CA CYS C 14 4.013 -8.167 -0.801 1.00 0.23 C ATOM 188 C CYS C 14 4.635 -9.479 -1.269 1.00 0.21 C ATOM 189 O CYS C 14 4.683 -9.767 -2.465 1.00 0.27 O ATOM 190 CB CYS C 14 5.060 -7.055 -0.822 1.00 0.31 C ATOM 191 SG CYS C 14 4.379 -5.401 -1.081 1.00 0.42 S ATOM 0 H CYS C 14 3.878 -7.741 1.249 1.00 0.22 H new ATOM 0 HA CYS C 14 3.208 -7.898 -1.485 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.606 -7.067 0.121 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.782 -7.266 -1.611 1.00 0.31 H new ATOM 0 HG CYS C 14 3.258 -5.287 -0.433 1.00 0.42 H new ATOM 196 N ARG C 15 5.099 -10.272 -0.318 1.00 0.21 N ATOM 197 CA ARG C 15 5.686 -11.568 -0.628 1.00 0.27 C ATOM 198 C ARG C 15 4.605 -12.553 -1.053 1.00 0.27 C ATOM 199 O ARG C 15 4.814 -13.375 -1.944 1.00 0.36 O ATOM 200 CB ARG C 15 6.452 -12.106 0.577 1.00 0.36 C ATOM 201 CG ARG C 15 7.600 -11.209 1.004 1.00 1.07 C ATOM 202 CD ARG C 15 8.288 -11.721 2.254 1.00 1.04 C ATOM 203 NE ARG C 15 9.005 -12.975 2.021 1.00 1.79 N ATOM 204 CZ ARG C 15 9.922 -13.472 2.851 1.00 2.20 C ATOM 205 NH1 ARG C 15 10.279 -12.804 3.940 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.501 -14.634 2.578 1.00 3.06 N ATOM 0 H ARG C 15 5.081 -10.043 0.676 1.00 0.21 H new ATOM 0 HA ARG C 15 6.385 -11.443 -1.455 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.763 -12.227 1.413 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.842 -13.096 0.340 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.326 -11.139 0.194 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.225 -10.201 1.184 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.988 -10.967 2.615 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.546 -11.870 3.039 1.00 1.04 H new ATOM 0 HE ARG C 15 8.790 -13.500 1.173 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.851 -11.902 4.148 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.982 -13.192 4.569 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.244 -15.146 1.734 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.203 -15.016 3.212 1.00 3.06 H new ATOM 220 N ASP C 16 3.449 -12.455 -0.411 1.00 0.25 N ATOM 221 CA ASP C 16 2.291 -13.269 -0.772 1.00 0.35 C ATOM 222 C ASP C 16 1.658 -12.781 -2.075 1.00 0.40 C ATOM 223 O ASP C 16 0.877 -13.491 -2.710 1.00 0.55 O ATOM 224 CB ASP C 16 1.262 -13.237 0.365 1.00 0.39 C ATOM 225 CG ASP C 16 -0.013 -13.993 0.036 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.038 -15.234 -0.084 1.00 0.99 O ATOM 227 OD2 ASP C 16 -1.077 -13.348 -0.087 1.00 1.87 O ATOM 0 H ASP C 16 3.285 -11.816 0.367 1.00 0.25 H new ATOM 0 HA ASP C 16 2.625 -14.295 -0.927 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.709 -13.663 1.263 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.014 -12.200 0.594 1.00 0.39 H new ATOM 232 N GLY C 17 2.019 -11.574 -2.482 1.00 0.33 N ATOM 233 CA GLY C 17 1.478 -11.011 -3.703 1.00 0.42 C ATOM 234 C GLY C 17 0.277 -10.127 -3.439 1.00 0.37 C ATOM 235 O GLY C 17 -0.508 -9.846 -4.346 1.00 0.46 O ATOM 0 H GLY C 17 2.678 -10.972 -1.988 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.251 -10.431 -4.208 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.193 -11.818 -4.378 1.00 0.42 H new ATOM 239 N GLY C 18 0.130 -9.703 -2.191 1.00 0.27 N ATOM 240 CA GLY C 18 -0.957 -8.823 -1.816 1.00 0.30 C ATOM 241 C GLY C 18 -0.874 -7.474 -2.497 1.00 0.33 C ATOM 242 O GLY C 18 0.223 -6.958 -2.739 1.00 0.41 O ATOM 0 H GLY C 18 0.753 -9.957 -1.424 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.906 -9.296 -2.069 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.949 -8.682 -0.735 1.00 0.30 H new ATOM 246 N GLU C 19 -2.029 -6.907 -2.808 1.00 0.44 N ATOM 247 CA GLU C 19 -2.096 -5.617 -3.474 1.00 0.55 C ATOM 248 C GLU C 19 -1.710 -4.483 -2.535 1.00 0.42 C ATOM 249 O GLU C 19 -1.898 -4.565 -1.320 1.00 0.45 O ATOM 250 CB GLU C 19 -3.493 -5.376 -4.043 1.00 0.83 C ATOM 251 CG GLU C 19 -3.783 -6.194 -5.289 1.00 1.15 C ATOM 252 CD GLU C 19 -2.839 -5.867 -6.430 1.00 1.59 C ATOM 253 OE1 GLU C 19 -3.121 -4.919 -7.194 1.00 1.93 O ATOM 254 OE2 GLU C 19 -1.808 -6.555 -6.574 1.00 2.16 O ATOM 0 H GLU C 19 -2.938 -7.324 -2.608 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.378 -5.635 -4.294 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.234 -5.613 -3.280 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.605 -4.317 -4.278 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.705 -7.255 -5.050 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.810 -6.013 -5.608 1.00 1.15 H new ATOM 261 N LEU C 20 -1.161 -3.431 -3.117 1.00 0.40 N ATOM 262 CA LEU C 20 -0.740 -2.264 -2.366 1.00 0.34 C ATOM 263 C LEU C 20 -1.661 -1.093 -2.703 1.00 0.31 C ATOM 264 O LEU C 20 -1.761 -0.686 -3.862 1.00 0.38 O ATOM 265 CB LEU C 20 0.718 -1.938 -2.713 1.00 0.40 C ATOM 266 CG LEU C 20 1.479 -1.079 -1.696 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.970 -1.123 -1.986 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.994 0.361 -1.718 1.00 0.59 C ATOM 0 H LEU C 20 -0.995 -3.363 -4.121 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.804 -2.458 -1.295 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.258 -2.876 -2.841 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.735 -1.426 -3.675 1.00 0.40 H new ATOM 0 HG LEU C 20 1.290 -1.488 -0.704 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.501 -0.510 -1.258 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.323 -2.152 -1.920 1.00 0.55 H new ATOM 0 HD13 LEU C 20 3.157 -0.739 -2.989 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.553 0.944 -0.986 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.148 0.782 -2.712 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.067 0.391 -1.472 1.00 0.59 H new ATOM 280 N PHE C 21 -2.323 -0.548 -1.696 1.00 0.31 N ATOM 281 CA PHE C 21 -3.337 0.475 -1.924 1.00 0.32 C ATOM 282 C PHE C 21 -2.792 1.878 -1.656 1.00 0.29 C ATOM 283 O PHE C 21 -3.305 2.609 -0.808 1.00 0.35 O ATOM 284 CB PHE C 21 -4.577 0.188 -1.066 1.00 0.41 C ATOM 285 CG PHE C 21 -5.250 -1.107 -1.439 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.983 -1.208 -2.616 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.131 -2.231 -0.633 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.586 -2.398 -2.973 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.729 -3.424 -0.991 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.457 -3.507 -2.162 1.00 0.75 C ATOM 0 H PHE C 21 -2.180 -0.793 -0.716 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.625 0.440 -2.975 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.288 0.154 -0.016 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.288 1.007 -1.175 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.082 -0.346 -3.259 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.564 -2.172 0.285 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.158 -2.461 -3.887 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.627 -4.291 -0.356 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.925 -4.439 -2.443 1.00 0.75 H new ATOM 300 N CYS C 22 -1.756 2.245 -2.406 1.00 0.23 N ATOM 301 CA CYS C 22 -1.124 3.556 -2.284 1.00 0.23 C ATOM 302 C CYS C 22 -0.397 3.925 -3.574 1.00 0.20 C ATOM 303 O CYS C 22 0.004 3.044 -4.337 1.00 0.25 O ATOM 304 CB CYS C 22 -0.129 3.560 -1.122 1.00 0.33 C ATOM 305 SG CYS C 22 -0.870 3.873 0.509 1.00 0.77 S ATOM 0 H CYS C 22 -1.332 1.644 -3.113 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.906 4.292 -2.093 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.382 2.598 -1.095 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.630 4.319 -1.313 1.00 0.33 H new ATOM 310 N CYS C 23 -0.250 5.229 -3.818 1.00 0.20 N ATOM 311 CA CYS C 23 0.528 5.724 -4.956 1.00 0.21 C ATOM 312 C CYS C 23 2.011 5.436 -4.737 1.00 0.22 C ATOM 313 O CYS C 23 2.404 5.123 -3.616 1.00 0.24 O ATOM 314 CB CYS C 23 0.337 7.236 -5.117 1.00 0.22 C ATOM 315 SG CYS C 23 -1.355 7.805 -4.871 1.00 0.24 S ATOM 0 H CYS C 23 -0.661 5.963 -3.241 1.00 0.20 H new ATOM 0 HA CYS C 23 0.180 5.216 -5.856 1.00 0.21 H new ATOM 0 HB2 CYS C 23 0.986 7.749 -4.408 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.663 7.527 -6.116 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.765 7.449 -3.690 1.00 0.24 H new ATOM 320 N ASP C 24 2.823 5.555 -5.782 1.00 0.25 N ATOM 321 CA ASP C 24 4.267 5.300 -5.675 1.00 0.29 C ATOM 322 C ASP C 24 4.894 6.097 -4.531 1.00 0.26 C ATOM 323 O ASP C 24 5.651 5.553 -3.728 1.00 0.28 O ATOM 324 CB ASP C 24 4.965 5.624 -7.002 1.00 0.37 C ATOM 325 CG ASP C 24 6.472 5.749 -6.867 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.129 4.720 -6.609 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.003 6.871 -6.998 1.00 2.23 O ATOM 0 H ASP C 24 2.512 5.826 -6.715 1.00 0.25 H new ATOM 0 HA ASP C 24 4.404 4.242 -5.454 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.735 4.843 -7.727 1.00 0.37 H new ATOM 0 HB3 ASP C 24 4.563 6.556 -7.399 1.00 0.37 H new ATOM 332 N THR C 25 4.560 7.376 -4.442 1.00 0.25 N ATOM 333 CA THR C 25 5.073 8.220 -3.374 1.00 0.26 C ATOM 334 C THR C 25 4.541 7.762 -2.011 1.00 0.20 C ATOM 335 O THR C 25 5.305 7.577 -1.061 1.00 0.23 O ATOM 336 CB THR C 25 4.679 9.688 -3.611 1.00 0.32 C ATOM 337 OG1 THR C 25 4.991 10.058 -4.959 1.00 0.75 O ATOM 338 CG2 THR C 25 5.402 10.617 -2.647 1.00 0.74 C ATOM 0 H THR C 25 3.937 7.851 -5.095 1.00 0.25 H new ATOM 0 HA THR C 25 6.160 8.134 -3.375 1.00 0.26 H new ATOM 0 HB THR C 25 3.607 9.784 -3.438 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.738 10.993 -5.109 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.102 11.647 -2.840 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.144 10.350 -1.622 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.479 10.520 -2.787 1.00 0.74 H new ATOM 346 N CYS C 26 3.230 7.561 -1.940 1.00 0.16 N ATOM 347 CA CYS C 26 2.557 7.196 -0.695 1.00 0.16 C ATOM 348 C CYS C 26 3.012 5.822 -0.176 1.00 0.16 C ATOM 349 O CYS C 26 3.158 5.624 1.030 1.00 0.21 O ATOM 350 CB CYS C 26 1.038 7.217 -0.921 1.00 0.17 C ATOM 351 SG CYS C 26 0.441 8.755 -1.670 1.00 0.20 S ATOM 0 H CYS C 26 2.604 7.646 -2.740 1.00 0.16 H new ATOM 0 HA CYS C 26 2.826 7.925 0.070 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.762 6.379 -1.561 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.534 7.068 0.034 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.202 8.483 -2.767 1.00 0.20 H new ATOM 356 N SER C 27 3.255 4.889 -1.089 1.00 0.16 N ATOM 357 CA SER C 27 3.628 3.526 -0.719 1.00 0.21 C ATOM 358 C SER C 27 5.026 3.468 -0.105 1.00 0.22 C ATOM 359 O SER C 27 5.304 2.624 0.740 1.00 0.29 O ATOM 360 CB SER C 27 3.562 2.619 -1.945 1.00 0.26 C ATOM 361 OG SER C 27 4.346 3.131 -3.006 1.00 1.03 O ATOM 0 H SER C 27 3.201 5.051 -2.095 1.00 0.16 H new ATOM 0 HA SER C 27 2.919 3.180 0.034 1.00 0.21 H new ATOM 0 HB2 SER C 27 3.911 1.621 -1.681 1.00 0.26 H new ATOM 0 HB3 SER C 27 2.527 2.519 -2.271 1.00 0.26 H new ATOM 0 HG SER C 27 3.864 3.862 -3.446 1.00 1.03 H new ATOM 367 N ARG C 28 5.900 4.364 -0.543 1.00 0.20 N ATOM 368 CA ARG C 28 7.278 4.393 -0.064 1.00 0.25 C ATOM 369 C ARG C 28 7.349 4.788 1.404 1.00 0.23 C ATOM 370 O ARG C 28 8.183 4.284 2.157 1.00 0.31 O ATOM 371 CB ARG C 28 8.100 5.380 -0.886 1.00 0.33 C ATOM 372 CG ARG C 28 8.291 4.974 -2.335 1.00 0.42 C ATOM 373 CD ARG C 28 8.991 6.071 -3.116 1.00 0.57 C ATOM 374 NE ARG C 28 9.047 5.786 -4.547 1.00 1.30 N ATOM 375 CZ ARG C 28 9.998 6.239 -5.361 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.974 7.008 -4.888 1.00 1.41 N ATOM 377 NH2 ARG C 28 9.966 5.930 -6.649 1.00 2.57 N ATOM 0 H ARG C 28 5.679 5.083 -1.232 1.00 0.20 H new ATOM 0 HA ARG C 28 7.685 3.388 -0.174 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.614 6.355 -0.855 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.079 5.496 -0.421 1.00 0.33 H new ATOM 0 HG2 ARG C 28 8.876 4.056 -2.386 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.323 4.760 -2.788 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.471 7.016 -2.956 1.00 0.57 H new ATOM 0 HD3 ARG C 28 10.004 6.196 -2.733 1.00 0.57 H new ATOM 0 HE ARG C 28 8.312 5.204 -4.948 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.996 7.253 -3.898 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.701 7.353 -5.515 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.214 5.346 -7.015 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.694 6.276 -7.275 1.00 2.57 H new ATOM 391 N VAL C 29 6.467 5.687 1.806 1.00 0.20 N ATOM 392 CA VAL C 29 6.528 6.259 3.143 1.00 0.25 C ATOM 393 C VAL C 29 5.673 5.494 4.149 1.00 0.22 C ATOM 394 O VAL C 29 6.072 5.327 5.300 1.00 0.31 O ATOM 395 CB VAL C 29 6.135 7.752 3.148 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.242 8.587 2.532 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.833 7.982 2.401 1.00 0.89 C ATOM 0 H VAL C 29 5.702 6.037 1.229 1.00 0.20 H new ATOM 0 HA VAL C 29 7.569 6.171 3.454 1.00 0.25 H new ATOM 0 HB VAL C 29 5.989 8.057 4.184 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.953 9.638 2.541 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.159 8.458 3.108 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.411 8.266 1.504 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.584 9.043 2.423 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.944 7.656 1.367 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.035 7.412 2.877 1.00 0.89 H new ATOM 407 N PHE C 30 4.510 5.017 3.730 1.00 0.15 N ATOM 408 CA PHE C 30 3.623 4.309 4.648 1.00 0.17 C ATOM 409 C PHE C 30 3.316 2.911 4.126 1.00 0.17 C ATOM 410 O PHE C 30 2.170 2.472 4.161 1.00 0.25 O ATOM 411 CB PHE C 30 2.308 5.073 4.851 1.00 0.20 C ATOM 412 CG PHE C 30 2.463 6.555 5.085 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.271 7.021 6.114 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.821 7.480 4.274 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.430 8.376 6.332 1.00 0.61 C ATOM 416 CE2 PHE C 30 1.977 8.837 4.490 1.00 0.54 C ATOM 417 CZ PHE C 30 2.720 9.292 5.512 1.00 0.62 C ATOM 0 H PHE C 30 4.160 5.104 2.776 1.00 0.15 H new ATOM 0 HA PHE C 30 4.138 4.234 5.606 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.678 4.923 3.974 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.780 4.639 5.700 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.782 6.315 6.752 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.193 7.136 3.465 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.084 8.733 7.114 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.495 9.541 3.828 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.777 10.352 5.710 1.00 0.62 H new ATOM 427 N HIS C 31 4.351 2.212 3.673 1.00 0.17 N ATOM 428 CA HIS C 31 4.195 0.914 3.014 1.00 0.20 C ATOM 429 C HIS C 31 3.334 -0.044 3.831 1.00 0.22 C ATOM 430 O HIS C 31 2.372 -0.599 3.316 1.00 0.25 O ATOM 431 CB HIS C 31 5.575 0.297 2.767 1.00 0.26 C ATOM 432 CG HIS C 31 5.569 -0.961 1.934 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.781 -2.252 2.300 1.00 0.34 N flip ATOM 434 CD2 HIS C 31 5.402 -0.981 0.566 1.00 0.33 C flip ATOM 435 CE1 HIS C 31 5.749 -3.068 1.169 1.00 0.38 C flip ATOM 436 NE2 HIS C 31 5.517 -2.255 0.154 1.00 0.37 N flip ATOM 0 H HIS C 31 5.319 2.525 3.750 1.00 0.17 H new ATOM 0 HA HIS C 31 3.685 1.080 2.065 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.205 1.038 2.275 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.035 0.076 3.730 1.00 0.26 H new ATOM 0 HD2 HIS C 31 5.212 -0.124 -0.064 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.885 -4.139 1.131 1.00 0.38 H new ATOM 0 HE2 HIS C 31 5.436 -2.555 -0.817 1.00 0.37 H new ATOM 444 N GLU C 32 3.642 -0.187 5.111 1.00 0.27 N ATOM 445 CA GLU C 32 2.979 -1.183 5.948 1.00 0.33 C ATOM 446 C GLU C 32 1.506 -0.842 6.140 1.00 0.35 C ATOM 447 O GLU C 32 0.638 -1.717 6.087 1.00 0.41 O ATOM 448 CB GLU C 32 3.669 -1.280 7.304 1.00 0.42 C ATOM 449 CG GLU C 32 5.149 -1.605 7.207 1.00 0.90 C ATOM 450 CD GLU C 32 5.786 -1.801 8.562 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.226 -0.803 9.169 1.00 2.56 O ATOM 452 OE2 GLU C 32 5.854 -2.959 9.025 1.00 2.15 O ATOM 0 H GLU C 32 4.345 0.371 5.595 1.00 0.27 H new ATOM 0 HA GLU C 32 3.047 -2.146 5.442 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.546 -0.335 7.834 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.175 -2.047 7.901 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.281 -2.509 6.612 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.661 -0.799 6.681 1.00 0.90 H new ATOM 459 N ASP C 33 1.239 0.436 6.358 1.00 0.35 N ATOM 460 CA ASP C 33 -0.126 0.920 6.531 1.00 0.39 C ATOM 461 C ASP C 33 -0.886 0.872 5.212 1.00 0.38 C ATOM 462 O ASP C 33 -2.111 0.787 5.192 1.00 0.44 O ATOM 463 CB ASP C 33 -0.134 2.344 7.091 1.00 0.42 C ATOM 464 CG ASP C 33 0.283 2.409 8.547 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.586 2.245 9.432 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.483 2.623 8.820 1.00 1.33 O ATOM 0 H ASP C 33 1.953 1.162 6.420 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.624 0.265 7.245 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.537 2.966 6.498 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.134 2.765 6.986 1.00 0.42 H new ATOM 471 N CYS C 34 -0.143 0.914 4.115 1.00 0.32 N ATOM 472 CA CYS C 34 -0.723 0.867 2.777 1.00 0.34 C ATOM 473 C CYS C 34 -1.206 -0.540 2.418 1.00 0.45 C ATOM 474 O CYS C 34 -1.792 -0.753 1.352 1.00 0.71 O ATOM 475 CB CYS C 34 0.295 1.369 1.753 1.00 0.37 C ATOM 476 SG CYS C 34 0.538 3.176 1.788 1.00 1.35 S ATOM 0 H CYS C 34 0.875 0.981 4.125 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.596 1.519 2.762 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.252 0.879 1.934 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.030 1.074 0.755 1.00 0.37 H new ATOM 481 N HIS C 35 -0.942 -1.500 3.300 1.00 0.36 N ATOM 482 CA HIS C 35 -1.460 -2.856 3.140 1.00 0.44 C ATOM 483 C HIS C 35 -2.536 -3.128 4.188 1.00 0.54 C ATOM 484 O HIS C 35 -2.838 -4.280 4.508 1.00 0.71 O ATOM 485 CB HIS C 35 -0.338 -3.896 3.257 1.00 0.37 C ATOM 486 CG HIS C 35 0.701 -3.791 2.180 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.840 -3.062 2.148 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.633 -4.442 0.967 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.484 -3.254 0.934 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.718 -4.096 0.259 1.00 0.39 N flip ATOM 0 H HIS C 35 -0.371 -1.364 4.134 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.895 -2.939 2.144 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.146 -3.787 4.227 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.776 -4.894 3.230 1.00 0.37 H new ATOM 0 HD1 HIS C 35 2.175 -2.462 2.902 1.00 0.36 H new ATOM 0 HD2 HIS C 35 -0.152 -5.110 0.645 1.00 0.39 H new ATOM 0 HE1 HIS C 35 3.413 -2.810 0.609 1.00 0.38 H new ATOM 691 N CYS C 48 -5.828 4.599 -3.308 1.00 0.39 N ATOM 692 CA CYS C 48 -4.884 5.015 -2.286 1.00 0.28 C ATOM 693 C CYS C 48 -5.634 5.505 -1.060 1.00 0.25 C ATOM 694 O CYS C 48 -6.268 6.561 -1.083 1.00 0.27 O ATOM 695 CB CYS C 48 -3.965 6.111 -2.822 1.00 0.24 C ATOM 696 SG CYS C 48 -2.748 6.740 -1.636 1.00 0.19 S ATOM 0 HA CYS C 48 -4.269 4.160 -2.005 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.435 5.726 -3.693 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.579 6.944 -3.165 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.627 8.026 -1.779 1.00 0.19 H new ATOM 701 N ILE C 49 -5.556 4.726 0.008 1.00 0.27 N ATOM 702 CA ILE C 49 -6.267 5.038 1.241 1.00 0.34 C ATOM 703 C ILE C 49 -5.825 6.378 1.821 1.00 0.35 C ATOM 704 O ILE C 49 -6.636 7.112 2.373 1.00 0.46 O ATOM 705 CB ILE C 49 -6.085 3.931 2.306 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.599 3.593 2.485 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.889 2.688 1.936 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.337 2.575 3.566 1.00 0.47 C ATOM 0 H ILE C 49 -5.005 3.869 0.047 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.323 5.099 0.979 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.464 4.304 3.258 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.204 3.218 1.541 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.053 4.507 2.718 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.746 1.922 2.698 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.947 2.944 1.872 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.549 2.308 0.972 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.266 2.386 3.636 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.701 2.956 4.520 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.855 1.647 3.325 1.00 0.47 H new ATOM 720 N PHE C 50 -4.546 6.707 1.681 1.00 0.30 N ATOM 721 CA PHE C 50 -4.022 7.949 2.240 1.00 0.37 C ATOM 722 C PHE C 50 -4.454 9.168 1.429 1.00 0.40 C ATOM 723 O PHE C 50 -4.738 10.220 1.998 1.00 0.57 O ATOM 724 CB PHE C 50 -2.498 7.887 2.370 1.00 0.39 C ATOM 725 CG PHE C 50 -2.055 7.104 3.574 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.895 7.734 4.799 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.815 5.741 3.490 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.507 7.023 5.916 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.422 5.025 4.605 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.269 5.667 5.819 1.00 0.89 C ATOM 0 H PHE C 50 -3.857 6.137 1.190 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.447 8.061 3.237 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.078 7.435 1.472 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.100 8.900 2.433 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.077 8.796 4.880 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.936 5.234 2.544 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.390 7.527 6.864 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.235 3.964 4.527 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.963 5.108 6.691 1.00 0.89 H new ATOM 740 N CYS C 51 -4.527 9.034 0.112 1.00 0.27 N ATOM 741 CA CYS C 51 -4.996 10.138 -0.723 1.00 0.31 C ATOM 742 C CYS C 51 -6.502 10.327 -0.579 1.00 0.46 C ATOM 743 O CYS C 51 -7.021 11.428 -0.760 1.00 0.57 O ATOM 744 CB CYS C 51 -4.616 9.926 -2.191 1.00 0.24 C ATOM 745 SG CYS C 51 -2.900 10.352 -2.564 1.00 0.29 S ATOM 0 H CYS C 51 -4.273 8.188 -0.398 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.502 11.046 -0.377 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.788 8.882 -2.455 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.275 10.526 -2.818 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.400 9.468 -3.375 1.00 0.29 H new