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= 1.4 USER MOD Set 1.2: C 26 CYS SG : rot 126:sc= 0.364 USER MOD Set 1.3: C 48 CYS SG : rot -145:sc= 0.947 USER MOD Set 1.4: C 51 CYS SG : rot 139:sc= 0.751 USER MOD Set 2.1: C 11 CYS SG : rot -137:sc= -1.01 USER MOD Set 2.2: C 14 CYS SG : rot 135:sc= -1.22 USER MOD Set 2.3: C 27 SER OG : rot -150:sc= 0.958 USER MOD Set 2.4: C 31 HIS : no HE2:sc= 1.2 K(o=-3.6,f=-13!) USER MOD Set 2.5: C 35 HIS : no HE2:sc= -3.55! C(o=-3.6!,f=-5.4!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.775 -6.208 4.184 1.00 0.58 N ATOM 146 CA CYS C 11 6.376 -6.455 3.891 1.00 0.44 C ATOM 147 C CYS C 11 6.154 -7.917 3.516 1.00 0.37 C ATOM 148 O CYS C 11 6.404 -8.333 2.382 1.00 0.37 O ATOM 149 CB CYS C 11 5.928 -5.535 2.764 1.00 0.42 C ATOM 150 SG CYS C 11 4.148 -5.487 2.465 1.00 0.31 S ATOM 0 HA CYS C 11 5.781 -6.247 4.780 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.269 -4.524 2.986 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.425 -5.845 1.845 1.00 0.42 H new ATOM 0 HG CYS C 11 3.922 -5.524 1.185 1.00 0.31 H new ATOM 155 N GLU C 12 5.688 -8.687 4.487 1.00 0.38 N ATOM 156 CA GLU C 12 5.432 -10.108 4.302 1.00 0.38 C ATOM 157 C GLU C 12 4.310 -10.335 3.295 1.00 0.32 C ATOM 158 O GLU C 12 4.358 -11.259 2.481 1.00 0.36 O ATOM 159 CB GLU C 12 5.053 -10.732 5.645 1.00 0.46 C ATOM 160 CG GLU C 12 4.784 -12.226 5.582 1.00 1.30 C ATOM 161 CD GLU C 12 4.294 -12.778 6.903 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.123 -12.976 7.814 1.00 2.11 O ATOM 163 OE2 GLU C 12 3.073 -13.003 7.043 1.00 2.70 O ATOM 0 H GLU C 12 5.477 -8.346 5.425 1.00 0.38 H new ATOM 0 HA GLU C 12 6.337 -10.577 3.916 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.857 -10.548 6.358 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.165 -10.230 6.029 1.00 0.46 H new ATOM 0 HG2 GLU C 12 4.042 -12.427 4.809 1.00 1.30 H new ATOM 0 HG3 GLU C 12 5.697 -12.745 5.290 1.00 1.30 H new ATOM 170 N VAL C 13 3.306 -9.476 3.353 1.00 0.28 N ATOM 171 CA VAL C 13 2.112 -9.635 2.541 1.00 0.28 C ATOM 172 C VAL C 13 2.403 -9.439 1.049 1.00 0.22 C ATOM 173 O VAL C 13 1.808 -10.109 0.206 1.00 0.22 O ATOM 174 CB VAL C 13 0.990 -8.681 3.013 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.398 -7.231 2.858 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.301 -8.953 2.268 1.00 0.90 C ATOM 0 H VAL C 13 3.295 -8.656 3.959 1.00 0.28 H new ATOM 0 HA VAL C 13 1.768 -10.661 2.672 1.00 0.28 H new ATOM 0 HB VAL C 13 0.822 -8.871 4.073 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.588 -6.587 3.199 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.290 -7.038 3.454 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.611 -7.023 1.809 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.074 -8.269 2.618 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.143 -8.805 1.200 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.616 -9.981 2.449 1.00 0.90 H new ATOM 186 N CYS C 14 3.336 -8.548 0.718 1.00 0.22 N ATOM 187 CA CYS C 14 3.719 -8.345 -0.678 1.00 0.23 C ATOM 188 C CYS C 14 4.371 -9.593 -1.253 1.00 0.21 C ATOM 189 O CYS C 14 4.224 -9.892 -2.438 1.00 0.27 O ATOM 190 CB CYS C 14 4.658 -7.152 -0.827 1.00 0.31 C ATOM 191 SG CYS C 14 3.819 -5.610 -1.248 1.00 0.42 S ATOM 0 H CYS C 14 3.835 -7.962 1.387 1.00 0.22 H new ATOM 0 HA CYS C 14 2.807 -8.138 -1.237 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.205 -7.014 0.106 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.395 -7.376 -1.599 1.00 0.31 H new ATOM 0 HG CYS C 14 4.285 -4.647 -0.510 1.00 0.42 H new ATOM 196 N ARG C 15 5.074 -10.327 -0.403 1.00 0.21 N ATOM 197 CA ARG C 15 5.712 -11.568 -0.822 1.00 0.27 C ATOM 198 C ARG C 15 4.658 -12.590 -1.216 1.00 0.27 C ATOM 199 O ARG C 15 4.834 -13.352 -2.166 1.00 0.36 O ATOM 200 CB ARG C 15 6.576 -12.136 0.299 1.00 0.36 C ATOM 201 CG ARG C 15 7.682 -11.206 0.764 1.00 1.07 C ATOM 202 CD ARG C 15 8.549 -11.882 1.811 1.00 1.04 C ATOM 203 NE ARG C 15 9.589 -10.999 2.339 1.00 1.79 N ATOM 204 CZ ARG C 15 10.895 -11.226 2.207 1.00 2.20 C ATOM 205 NH1 ARG C 15 11.329 -12.245 1.471 1.00 2.17 N ATOM 206 NH2 ARG C 15 11.769 -10.425 2.798 1.00 3.06 N ATOM 0 H ARG C 15 5.217 -10.087 0.578 1.00 0.21 H new ATOM 0 HA ARG C 15 6.347 -11.351 -1.681 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.937 -12.376 1.149 1.00 0.36 H new ATOM 0 HB3 ARG C 15 7.021 -13.072 -0.039 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.296 -10.909 -0.087 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.248 -10.295 1.177 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.919 -12.226 2.631 1.00 1.04 H new ATOM 0 HD3 ARG C 15 9.015 -12.766 1.375 1.00 1.04 H new ATOM 0 HE ARG C 15 9.297 -10.159 2.838 1.00 1.79 H new ATOM 0 HH11 ARG C 15 10.661 -12.858 1.004 1.00 2.17 H new ATOM 0 HH12 ARG C 15 12.330 -12.414 1.374 1.00 2.17 H new ATOM 0 HH21 ARG C 15 11.442 -9.635 3.354 1.00 3.06 H new ATOM 0 HH22 ARG C 15 12.769 -10.598 2.697 1.00 3.06 H new ATOM 220 N ASP C 16 3.551 -12.572 -0.489 1.00 0.25 N ATOM 221 CA ASP C 16 2.445 -13.488 -0.737 1.00 0.35 C ATOM 222 C ASP C 16 1.672 -13.073 -1.984 1.00 0.40 C ATOM 223 O ASP C 16 0.870 -13.837 -2.519 1.00 0.55 O ATOM 224 CB ASP C 16 1.512 -13.520 0.479 1.00 0.39 C ATOM 225 CG ASP C 16 0.418 -14.566 0.360 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.679 -15.750 0.665 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.708 -14.207 -0.052 1.00 1.87 O ATOM 0 H ASP C 16 3.393 -11.927 0.285 1.00 0.25 H new ATOM 0 HA ASP C 16 2.850 -14.487 -0.902 1.00 0.35 H new ATOM 0 HB2 ASP C 16 2.100 -13.717 1.376 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.056 -12.538 0.606 1.00 0.39 H new ATOM 232 N GLY C 17 1.935 -11.863 -2.455 1.00 0.33 N ATOM 233 CA GLY C 17 1.241 -11.348 -3.617 1.00 0.42 C ATOM 234 C GLY C 17 0.084 -10.446 -3.239 1.00 0.37 C ATOM 235 O GLY C 17 -0.859 -10.276 -4.013 1.00 0.46 O ATOM 0 H GLY C 17 2.621 -11.225 -2.050 1.00 0.33 H new ATOM 0 HA2 GLY C 17 1.942 -10.794 -4.241 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.870 -12.180 -4.215 1.00 0.42 H new ATOM 239 N GLY C 18 0.149 -9.885 -2.037 1.00 0.27 N ATOM 240 CA GLY C 18 -0.880 -8.975 -1.581 1.00 0.30 C ATOM 241 C GLY C 18 -0.964 -7.722 -2.426 1.00 0.33 C ATOM 242 O GLY C 18 0.010 -7.328 -3.068 1.00 0.41 O ATOM 0 H GLY C 18 0.902 -10.047 -1.368 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.843 -9.485 -1.596 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.682 -8.698 -0.545 1.00 0.30 H new ATOM 246 N GLU C 19 -2.125 -7.091 -2.413 1.00 0.44 N ATOM 247 CA GLU C 19 -2.364 -5.916 -3.233 1.00 0.55 C ATOM 248 C GLU C 19 -1.885 -4.652 -2.532 1.00 0.42 C ATOM 249 O GLU C 19 -1.748 -4.622 -1.311 1.00 0.45 O ATOM 250 CB GLU C 19 -3.848 -5.810 -3.550 1.00 0.83 C ATOM 251 CG GLU C 19 -4.379 -6.994 -4.335 1.00 1.15 C ATOM 252 CD GLU C 19 -5.886 -6.987 -4.434 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.417 -6.366 -5.379 1.00 1.93 O ATOM 254 OE2 GLU C 19 -6.542 -7.603 -3.571 1.00 2.16 O ATOM 0 H GLU C 19 -2.920 -7.374 -1.841 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.800 -6.019 -4.160 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.406 -5.721 -2.618 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.027 -4.897 -4.117 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.951 -6.984 -5.338 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.053 -7.919 -3.859 1.00 1.15 H new ATOM 261 N LEU C 20 -1.636 -3.616 -3.317 1.00 0.40 N ATOM 262 CA LEU C 20 -1.127 -2.356 -2.798 1.00 0.34 C ATOM 263 C LEU C 20 -2.106 -1.231 -3.135 1.00 0.31 C ATOM 264 O LEU C 20 -2.454 -1.034 -4.303 1.00 0.38 O ATOM 265 CB LEU C 20 0.257 -2.086 -3.407 1.00 0.40 C ATOM 266 CG LEU C 20 1.125 -1.046 -2.683 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.582 -1.201 -3.092 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.657 0.367 -2.990 1.00 0.59 C ATOM 0 H LEU C 20 -1.780 -3.624 -4.327 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.028 -2.407 -1.714 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.806 -3.027 -3.441 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.120 -1.760 -4.438 1.00 0.40 H new ATOM 0 HG LEU C 20 1.029 -1.218 -1.611 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.187 -0.458 -2.572 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.929 -2.200 -2.829 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.675 -1.056 -4.168 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.290 1.082 -2.464 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.721 0.546 -4.063 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.376 0.487 -2.663 1.00 0.59 H new ATOM 280 N PHE C 21 -2.547 -0.494 -2.119 1.00 0.31 N ATOM 281 CA PHE C 21 -3.592 0.512 -2.308 1.00 0.32 C ATOM 282 C PHE C 21 -3.121 1.912 -1.920 1.00 0.29 C ATOM 283 O PHE C 21 -3.729 2.578 -1.078 1.00 0.35 O ATOM 284 CB PHE C 21 -4.844 0.131 -1.512 1.00 0.41 C ATOM 285 CG PHE C 21 -5.419 -1.192 -1.935 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.207 -1.291 -3.070 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.183 -2.334 -1.185 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.747 -2.503 -3.450 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.723 -3.549 -1.562 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.459 -3.641 -2.733 1.00 0.75 C ATOM 0 H PHE C 21 -2.201 -0.572 -1.163 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.834 0.535 -3.371 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.598 0.093 -0.451 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.599 0.907 -1.636 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.401 -0.410 -3.664 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.571 -2.273 -0.297 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.396 -2.558 -4.311 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.572 -4.424 -0.947 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.805 -4.603 -3.081 1.00 0.75 H new ATOM 300 N CYS C 22 -2.029 2.349 -2.523 1.00 0.23 N ATOM 301 CA CYS C 22 -1.571 3.719 -2.375 1.00 0.23 C ATOM 302 C CYS C 22 -0.649 4.082 -3.532 1.00 0.20 C ATOM 303 O CYS C 22 -0.287 3.217 -4.330 1.00 0.25 O ATOM 304 CB CYS C 22 -0.883 3.926 -1.020 1.00 0.33 C ATOM 305 SG CYS C 22 0.618 2.935 -0.763 1.00 0.77 S ATOM 0 H CYS C 22 -1.440 1.771 -3.123 1.00 0.23 H new ATOM 0 HA CYS C 22 -2.433 4.385 -2.401 1.00 0.23 H new ATOM 0 HB2 CYS C 22 -0.626 4.980 -0.917 1.00 0.33 H new ATOM 0 HB3 CYS C 22 -1.595 3.692 -0.228 1.00 0.33 H new ATOM 310 N CYS C 23 -0.302 5.358 -3.646 1.00 0.20 N ATOM 311 CA CYS C 23 0.578 5.811 -4.717 1.00 0.21 C ATOM 312 C CYS C 23 2.010 5.386 -4.417 1.00 0.22 C ATOM 313 O CYS C 23 2.318 5.070 -3.270 1.00 0.24 O ATOM 314 CB CYS C 23 0.513 7.334 -4.858 1.00 0.22 C ATOM 315 SG CYS C 23 -1.143 8.027 -4.670 1.00 0.24 S ATOM 0 H CYS C 23 -0.614 6.095 -3.014 1.00 0.20 H new ATOM 0 HA CYS C 23 0.250 5.359 -5.653 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.169 7.784 -4.113 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.902 7.614 -5.837 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.632 7.676 -3.518 1.00 0.24 H new ATOM 320 N ASP C 24 2.875 5.380 -5.420 1.00 0.25 N ATOM 321 CA ASP C 24 4.269 4.986 -5.214 1.00 0.29 C ATOM 322 C ASP C 24 4.924 5.843 -4.135 1.00 0.26 C ATOM 323 O ASP C 24 5.568 5.324 -3.222 1.00 0.28 O ATOM 324 CB ASP C 24 5.061 5.084 -6.518 1.00 0.37 C ATOM 325 CG ASP C 24 4.632 4.047 -7.533 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.092 2.890 -7.442 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.822 4.378 -8.424 1.00 2.23 O ATOM 0 H ASP C 24 2.644 5.640 -6.379 1.00 0.25 H new ATOM 0 HA ASP C 24 4.275 3.948 -4.882 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.933 6.079 -6.943 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.123 4.962 -6.305 1.00 0.37 H new ATOM 332 N THR C 25 4.730 7.154 -4.231 1.00 0.25 N ATOM 333 CA THR C 25 5.263 8.085 -3.248 1.00 0.26 C ATOM 334 C THR C 25 4.704 7.785 -1.855 1.00 0.20 C ATOM 335 O THR C 25 5.438 7.742 -0.871 1.00 0.23 O ATOM 336 CB THR C 25 4.923 9.535 -3.639 1.00 0.32 C ATOM 337 OG1 THR C 25 5.222 9.744 -5.024 1.00 0.75 O ATOM 338 CG2 THR C 25 5.710 10.526 -2.797 1.00 0.74 C ATOM 0 H THR C 25 4.204 7.596 -4.985 1.00 0.25 H new ATOM 0 HA THR C 25 6.346 7.965 -3.226 1.00 0.26 H new ATOM 0 HB THR C 25 3.860 9.696 -3.460 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.003 10.667 -5.270 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.451 11.542 -3.094 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.467 10.382 -1.744 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.777 10.365 -2.948 1.00 0.74 H new ATOM 346 N CYS C 26 3.398 7.553 -1.793 1.00 0.16 N ATOM 347 CA CYS C 26 2.719 7.253 -0.537 1.00 0.16 C ATOM 348 C CYS C 26 3.162 5.896 0.024 1.00 0.16 C ATOM 349 O CYS C 26 3.215 5.700 1.238 1.00 0.21 O ATOM 350 CB CYS C 26 1.206 7.291 -0.767 1.00 0.17 C ATOM 351 SG CYS C 26 0.641 8.865 -1.463 1.00 0.20 S ATOM 0 H CYS C 26 2.783 7.567 -2.606 1.00 0.16 H new ATOM 0 HA CYS C 26 2.988 8.005 0.205 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.925 6.480 -1.439 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.695 7.113 0.179 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.040 8.640 -2.547 1.00 0.20 H new ATOM 356 N SER C 27 3.497 4.974 -0.868 1.00 0.16 N ATOM 357 CA SER C 27 3.980 3.657 -0.480 1.00 0.21 C ATOM 358 C SER C 27 5.379 3.761 0.124 1.00 0.22 C ATOM 359 O SER C 27 5.732 3.037 1.048 1.00 0.29 O ATOM 360 CB SER C 27 3.997 2.738 -1.707 1.00 0.26 C ATOM 361 OG SER C 27 4.370 1.414 -1.372 1.00 1.03 O ATOM 0 H SER C 27 3.442 5.117 -1.876 1.00 0.16 H new ATOM 0 HA SER C 27 3.313 3.238 0.273 1.00 0.21 H new ATOM 0 HB2 SER C 27 3.010 2.731 -2.168 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.692 3.134 -2.447 1.00 0.26 H new ATOM 0 HG SER C 27 4.823 0.999 -2.135 1.00 1.03 H new ATOM 367 N ARG C 28 6.169 4.684 -0.394 1.00 0.20 N ATOM 368 CA ARG C 28 7.532 4.875 0.076 1.00 0.25 C ATOM 369 C ARG C 28 7.574 5.307 1.538 1.00 0.23 C ATOM 370 O ARG C 28 8.541 5.032 2.244 1.00 0.31 O ATOM 371 CB ARG C 28 8.237 5.907 -0.797 1.00 0.33 C ATOM 372 CG ARG C 28 8.658 5.364 -2.151 1.00 0.42 C ATOM 373 CD ARG C 28 8.978 6.484 -3.126 1.00 0.57 C ATOM 374 NE ARG C 28 9.922 7.452 -2.569 1.00 1.30 N ATOM 375 CZ ARG C 28 10.657 8.282 -3.304 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.585 8.244 -4.628 1.00 1.41 N ATOM 377 NH2 ARG C 28 11.460 9.156 -2.710 1.00 2.57 N ATOM 0 H ARG C 28 5.890 5.317 -1.144 1.00 0.20 H new ATOM 0 HA ARG C 28 8.048 3.918 0.003 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.575 6.760 -0.946 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.118 6.276 -0.272 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.532 4.724 -2.031 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.861 4.742 -2.559 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.393 6.059 -4.040 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.056 6.996 -3.403 1.00 0.57 H new ATOM 0 HE ARG C 28 10.023 7.493 -1.555 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.964 7.577 -5.086 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.150 8.882 -5.188 1.00 1.41 H new ATOM 0 HH21 ARG C 28 11.513 9.190 -1.692 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.025 9.793 -3.272 1.00 2.57 H new ATOM 391 N VAL C 29 6.529 5.983 1.991 1.00 0.20 N ATOM 392 CA VAL C 29 6.496 6.488 3.357 1.00 0.25 C ATOM 393 C VAL C 29 5.650 5.624 4.297 1.00 0.22 C ATOM 394 O VAL C 29 5.950 5.532 5.491 1.00 0.31 O ATOM 395 CB VAL C 29 6.012 7.952 3.411 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.065 8.877 2.826 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.697 8.124 2.669 1.00 0.89 C ATOM 0 H VAL C 29 5.698 6.194 1.438 1.00 0.20 H new ATOM 0 HA VAL C 29 7.526 6.441 3.710 1.00 0.25 H new ATOM 0 HB VAL C 29 5.849 8.213 4.457 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.710 9.907 2.871 1.00 1.04 H new ATOM 0 HG12 VAL C 29 7.988 8.786 3.399 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.254 8.603 1.788 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.381 9.166 2.725 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.829 7.840 1.625 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.937 7.490 3.125 1.00 0.89 H new ATOM 407 N PHE C 30 4.600 4.992 3.777 1.00 0.15 N ATOM 408 CA PHE C 30 3.716 4.177 4.618 1.00 0.17 C ATOM 409 C PHE C 30 3.300 2.887 3.908 1.00 0.17 C ATOM 410 O PHE C 30 2.121 2.539 3.880 1.00 0.25 O ATOM 411 CB PHE C 30 2.460 4.965 5.016 1.00 0.20 C ATOM 412 CG PHE C 30 2.726 6.231 5.791 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.240 6.180 7.078 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.455 7.472 5.232 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.481 7.340 7.789 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.694 8.633 5.940 1.00 0.54 C ATOM 417 CZ PHE C 30 3.208 8.567 7.218 1.00 0.62 C ATOM 0 H PHE C 30 4.340 5.025 2.791 1.00 0.15 H new ATOM 0 HA PHE C 30 4.278 3.917 5.515 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.906 5.219 4.112 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.817 4.319 5.613 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.454 5.223 7.530 1.00 0.47 H new ATOM 0 HD2 PHE C 30 2.052 7.530 4.232 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.882 7.287 8.790 1.00 0.61 H new ATOM 0 HE2 PHE C 30 2.479 9.592 5.493 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.397 9.475 7.772 1.00 0.62 H new ATOM 427 N HIS C 31 4.277 2.179 3.357 1.00 0.17 N ATOM 428 CA HIS C 31 4.030 0.953 2.593 1.00 0.20 C ATOM 429 C HIS C 31 3.268 -0.090 3.403 1.00 0.22 C ATOM 430 O HIS C 31 2.302 -0.662 2.921 1.00 0.25 O ATOM 431 CB HIS C 31 5.361 0.364 2.122 1.00 0.26 C ATOM 432 CG HIS C 31 5.244 -0.872 1.277 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.715 -0.894 0.007 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.634 -2.143 1.540 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.795 -2.151 -0.450 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.348 -2.949 0.441 1.00 0.37 N ATOM 0 H HIS C 31 5.262 2.434 3.424 1.00 0.17 H new ATOM 0 HA HIS C 31 3.411 1.220 1.737 1.00 0.20 H new ATOM 0 HB2 HIS C 31 5.897 1.125 1.554 1.00 0.26 H new ATOM 0 HB3 HIS C 31 5.968 0.132 2.997 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.330 -0.095 -0.497 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.094 -2.478 2.458 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.451 -2.469 -1.423 1.00 0.38 H new ATOM 444 N GLU C 32 3.698 -0.316 4.634 1.00 0.27 N ATOM 445 CA GLU C 32 3.131 -1.377 5.460 1.00 0.33 C ATOM 446 C GLU C 32 1.640 -1.134 5.674 1.00 0.35 C ATOM 447 O GLU C 32 0.812 -2.031 5.517 1.00 0.41 O ATOM 448 CB GLU C 32 3.841 -1.448 6.820 1.00 0.42 C ATOM 449 CG GLU C 32 5.366 -1.494 6.748 1.00 0.90 C ATOM 450 CD GLU C 32 5.986 -0.137 6.472 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.914 0.748 7.352 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.529 0.065 5.368 1.00 2.56 O ATOM 0 H GLU C 32 4.439 0.220 5.086 1.00 0.27 H new ATOM 0 HA GLU C 32 3.274 -2.325 4.941 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.546 -0.582 7.413 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.490 -2.333 7.351 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.757 -1.882 7.688 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.667 -2.191 5.966 1.00 0.90 H new ATOM 459 N ASP C 33 1.321 0.102 6.017 1.00 0.35 N ATOM 460 CA ASP C 33 -0.053 0.521 6.266 1.00 0.39 C ATOM 461 C ASP C 33 -0.883 0.501 4.978 1.00 0.38 C ATOM 462 O ASP C 33 -2.106 0.360 5.017 1.00 0.44 O ATOM 463 CB ASP C 33 -0.049 1.914 6.888 1.00 0.42 C ATOM 464 CG ASP C 33 -1.423 2.381 7.319 1.00 0.88 C ATOM 465 OD1 ASP C 33 -1.998 1.777 8.241 1.00 1.33 O ATOM 466 OD2 ASP C 33 -1.961 3.328 6.703 1.00 1.28 O ATOM 0 H ASP C 33 2.008 0.848 6.132 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.516 -0.182 6.959 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.616 1.917 7.752 1.00 0.42 H new ATOM 0 HB3 ASP C 33 0.360 2.624 6.169 1.00 0.42 H new ATOM 471 N CYS C 34 -0.202 0.613 3.839 1.00 0.32 N ATOM 472 CA CYS C 34 -0.853 0.591 2.525 1.00 0.34 C ATOM 473 C CYS C 34 -1.529 -0.755 2.238 1.00 0.45 C ATOM 474 O CYS C 34 -2.257 -0.890 1.250 1.00 0.71 O ATOM 475 CB CYS C 34 0.167 0.883 1.416 1.00 0.37 C ATOM 476 SG CYS C 34 0.641 2.633 1.243 1.00 1.35 S ATOM 0 H CYS C 34 0.811 0.721 3.798 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.621 1.365 2.541 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.066 0.296 1.607 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.243 0.538 0.467 1.00 0.37 H new ATOM 481 N HIS C 35 -1.280 -1.748 3.085 1.00 0.36 N ATOM 482 CA HIS C 35 -1.846 -3.080 2.887 1.00 0.44 C ATOM 483 C HIS C 35 -2.832 -3.426 3.997 1.00 0.54 C ATOM 484 O HIS C 35 -3.338 -4.547 4.059 1.00 0.71 O ATOM 485 CB HIS C 35 -0.737 -4.138 2.860 1.00 0.37 C ATOM 486 CG HIS C 35 0.312 -3.904 1.817 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.289 -4.455 0.556 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.427 -3.139 1.869 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.375 -4.022 -0.100 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.098 -3.215 0.656 1.00 0.39 N ATOM 0 H HIS C 35 -0.692 -1.658 3.913 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.370 -3.074 1.931 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.259 -4.171 3.839 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.188 -5.116 2.692 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.427 -5.081 0.187 1.00 0.36 H new ATOM 0 HD2 HIS C 35 1.746 -2.559 2.722 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.626 -4.297 -1.114 1.00 0.38 H new ATOM 691 N CYS C 48 -5.763 4.921 -3.192 1.00 0.39 N ATOM 692 CA CYS C 48 -4.811 5.299 -2.164 1.00 0.28 C ATOM 693 C CYS C 48 -5.551 5.763 -0.925 1.00 0.25 C ATOM 694 O CYS C 48 -6.106 6.856 -0.903 1.00 0.27 O ATOM 695 CB CYS C 48 -3.884 6.408 -2.674 1.00 0.24 C ATOM 696 SG CYS C 48 -2.648 6.985 -1.476 1.00 0.19 S ATOM 0 HA CYS C 48 -4.202 4.431 -1.911 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.366 6.048 -3.563 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.494 7.257 -2.982 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.460 8.262 -1.628 1.00 0.19 H new ATOM 701 N ILE C 49 -5.550 4.923 0.097 1.00 0.27 N ATOM 702 CA ILE C 49 -6.261 5.210 1.337 1.00 0.34 C ATOM 703 C ILE C 49 -5.813 6.535 1.953 1.00 0.35 C ATOM 704 O ILE C 49 -6.563 7.172 2.690 1.00 0.46 O ATOM 705 CB ILE C 49 -6.079 4.062 2.356 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.601 3.863 2.719 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.656 2.778 1.780 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.362 2.734 3.699 1.00 0.47 C ATOM 0 H ILE C 49 -5.061 4.028 0.094 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.319 5.295 1.088 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.610 4.326 3.270 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.035 3.667 1.808 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.212 4.789 3.143 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.528 1.968 2.498 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.717 2.916 1.574 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.136 2.529 0.855 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.295 2.653 3.908 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.899 2.937 4.626 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.719 1.798 3.270 1.00 0.47 H new ATOM 720 N PHE C 50 -4.590 6.943 1.648 1.00 0.30 N ATOM 721 CA PHE C 50 -4.076 8.220 2.120 1.00 0.37 C ATOM 722 C PHE C 50 -4.646 9.385 1.311 1.00 0.40 C ATOM 723 O PHE C 50 -5.176 10.334 1.883 1.00 0.57 O ATOM 724 CB PHE C 50 -2.548 8.226 2.081 1.00 0.39 C ATOM 725 CG PHE C 50 -1.941 7.140 2.921 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.828 7.288 4.295 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.464 5.982 2.332 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.251 6.299 5.061 1.00 0.91 C ATOM 729 CE2 PHE C 50 -0.890 4.989 3.097 1.00 0.78 C ATOM 730 CZ PHE C 50 -0.862 5.120 4.482 1.00 0.89 C ATOM 0 H PHE C 50 -3.936 6.409 1.076 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.398 8.351 3.153 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.215 8.111 1.050 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.184 9.193 2.427 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.195 8.186 4.769 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.542 5.855 1.262 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.105 6.453 6.120 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.465 4.116 2.625 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.535 4.295 5.098 1.00 0.89 H new ATOM 740 N CYS C 51 -4.553 9.301 -0.016 1.00 0.27 N ATOM 741 CA CYS C 51 -5.003 10.389 -0.887 1.00 0.31 C ATOM 742 C CYS C 51 -6.527 10.444 -0.994 1.00 0.46 C ATOM 743 O CYS C 51 -7.107 11.518 -1.157 1.00 0.57 O ATOM 744 CB CYS C 51 -4.390 10.262 -2.288 1.00 0.24 C ATOM 745 SG CYS C 51 -2.620 10.619 -2.361 1.00 0.29 S ATOM 0 H CYS C 51 -4.172 8.495 -0.511 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.662 11.318 -0.430 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.560 9.250 -2.656 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -4.913 10.939 -2.963 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.036 9.760 -3.142 1.00 0.29 H new