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 59:sc= 1.35 USER MOD Set 1.2: C 26 CYS SG : rot 125:sc= 0.387 USER MOD Set 1.3: C 48 CYS SG : rot -144:sc= -0.432! USER MOD Set 1.4: C 51 CYS SG : rot 142:sc= 0.789 USER MOD Set 2.1: C 11 CYS SG : rot -140:sc= -1.24 USER MOD Set 2.2: C 14 CYS SG : rot 42:sc= 1.44 USER MOD Set 2.3: C 31 HIS :FLIP no HD1:sc= -1.76 F(o=-4.6!,f=-3.2) USER MOD Set 2.4: C 35 HIS :FLIP no HE2:sc= -1.61 F(o=-7.8!,f=-3.2) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0.00671 USER MOD Single : C 27 SER OG : rot 68:sc= 0.953 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.674 -7.045 4.231 1.00 0.58 N ATOM 146 CA CYS C 11 6.252 -7.030 3.950 1.00 0.44 C ATOM 147 C CYS C 11 5.792 -8.414 3.506 1.00 0.37 C ATOM 148 O CYS C 11 5.875 -8.755 2.322 1.00 0.37 O ATOM 149 CB CYS C 11 5.966 -5.994 2.869 1.00 0.42 C ATOM 150 SG CYS C 11 4.225 -5.557 2.659 1.00 0.31 S ATOM 0 HA CYS C 11 5.702 -6.763 4.852 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.526 -5.088 3.100 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.346 -6.370 1.919 1.00 0.42 H new ATOM 0 HG CYS C 11 3.958 -5.436 1.393 1.00 0.31 H new ATOM 155 N GLU C 12 5.303 -9.202 4.455 1.00 0.38 N ATOM 156 CA GLU C 12 4.867 -10.564 4.177 1.00 0.38 C ATOM 157 C GLU C 12 3.736 -10.565 3.153 1.00 0.32 C ATOM 158 O GLU C 12 3.648 -11.451 2.302 1.00 0.36 O ATOM 159 CB GLU C 12 4.403 -11.236 5.467 1.00 0.46 C ATOM 160 CG GLU C 12 4.216 -12.740 5.345 1.00 1.30 C ATOM 161 CD GLU C 12 5.526 -13.472 5.129 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.265 -13.690 6.109 1.00 2.11 O ATOM 163 OE2 GLU C 12 5.824 -13.832 3.970 1.00 2.70 O ATOM 0 H GLU C 12 5.198 -8.919 5.429 1.00 0.38 H new ATOM 0 HA GLU C 12 5.709 -11.121 3.766 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.130 -11.033 6.253 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.461 -10.787 5.781 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.737 -13.118 6.248 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.543 -12.953 4.514 1.00 1.30 H new ATOM 170 N VAL C 13 2.886 -9.549 3.223 1.00 0.28 N ATOM 171 CA VAL C 13 1.746 -9.454 2.326 1.00 0.28 C ATOM 172 C VAL C 13 2.188 -9.204 0.880 1.00 0.22 C ATOM 173 O VAL C 13 1.644 -9.805 -0.042 1.00 0.22 O ATOM 174 CB VAL C 13 0.735 -8.380 2.799 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.417 -7.053 3.053 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.384 -8.207 1.789 1.00 0.90 C ATOM 0 H VAL C 13 2.965 -8.782 3.890 1.00 0.28 H new ATOM 0 HA VAL C 13 1.235 -10.417 2.352 1.00 0.28 H new ATOM 0 HB VAL C 13 0.307 -8.728 3.739 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.679 -6.322 3.383 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.177 -7.176 3.825 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.887 -6.704 2.134 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.081 -7.448 2.144 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.035 -7.896 0.832 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.911 -9.153 1.664 1.00 0.90 H new ATOM 186 N CYS C 14 3.191 -8.348 0.678 1.00 0.22 N ATOM 187 CA CYS C 14 3.734 -8.126 -0.664 1.00 0.23 C ATOM 188 C CYS C 14 4.364 -9.403 -1.196 1.00 0.21 C ATOM 189 O CYS C 14 4.246 -9.727 -2.378 1.00 0.27 O ATOM 190 CB CYS C 14 4.780 -7.014 -0.664 1.00 0.31 C ATOM 191 SG CYS C 14 4.128 -5.375 -1.049 1.00 0.42 S ATOM 0 H CYS C 14 3.639 -7.804 1.415 1.00 0.22 H new ATOM 0 HA CYS C 14 2.906 -7.827 -1.307 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.257 -6.981 0.316 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.556 -7.262 -1.388 1.00 0.31 H new ATOM 0 HG CYS C 14 2.993 -5.205 -0.438 1.00 0.42 H new ATOM 196 N ARG C 15 5.026 -10.120 -0.304 1.00 0.21 N ATOM 197 CA ARG C 15 5.666 -11.380 -0.643 1.00 0.27 C ATOM 198 C ARG C 15 4.625 -12.395 -1.111 1.00 0.27 C ATOM 199 O ARG C 15 4.867 -13.178 -2.033 1.00 0.36 O ATOM 200 CB ARG C 15 6.413 -11.900 0.582 1.00 0.36 C ATOM 201 CG ARG C 15 7.116 -13.226 0.375 1.00 1.07 C ATOM 202 CD ARG C 15 7.784 -13.684 1.658 1.00 1.04 C ATOM 203 NE ARG C 15 8.474 -14.967 1.512 1.00 1.79 N ATOM 204 CZ ARG C 15 8.566 -15.868 2.488 1.00 2.20 C ATOM 205 NH1 ARG C 15 7.932 -15.674 3.641 1.00 2.17 N ATOM 206 NH2 ARG C 15 9.274 -16.976 2.304 1.00 3.06 N ATOM 0 H ARG C 15 5.135 -9.846 0.673 1.00 0.21 H new ATOM 0 HA ARG C 15 6.373 -11.225 -1.458 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.150 -11.156 0.885 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.707 -12.003 1.406 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.398 -13.977 0.045 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.861 -13.129 -0.414 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.499 -12.927 1.980 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.033 -13.768 2.443 1.00 1.04 H new ATOM 0 HE ARG C 15 8.908 -15.182 0.614 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.373 -14.832 3.780 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.005 -16.367 4.386 1.00 2.17 H new ATOM 0 HH21 ARG C 15 9.747 -17.137 1.415 1.00 3.06 H new ATOM 0 HH22 ARG C 15 9.345 -17.666 3.052 1.00 3.06 H new ATOM 220 N ASP C 16 3.464 -12.354 -0.475 1.00 0.25 N ATOM 221 CA ASP C 16 2.340 -13.208 -0.848 1.00 0.35 C ATOM 222 C ASP C 16 1.698 -12.756 -2.160 1.00 0.40 C ATOM 223 O ASP C 16 0.955 -13.506 -2.790 1.00 0.55 O ATOM 224 CB ASP C 16 1.297 -13.205 0.275 1.00 0.39 C ATOM 225 CG ASP C 16 0.085 -14.063 -0.036 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.213 -15.310 -0.031 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.995 -13.495 -0.294 1.00 1.87 O ATOM 0 H ASP C 16 3.272 -11.732 0.310 1.00 0.25 H new ATOM 0 HA ASP C 16 2.719 -14.219 -0.997 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.761 -13.562 1.195 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.972 -12.181 0.458 1.00 0.39 H new ATOM 232 N GLY C 17 2.011 -11.542 -2.583 1.00 0.33 N ATOM 233 CA GLY C 17 1.418 -11.004 -3.793 1.00 0.42 C ATOM 234 C GLY C 17 0.198 -10.160 -3.495 1.00 0.37 C ATOM 235 O GLY C 17 -0.666 -9.968 -4.355 1.00 0.46 O ATOM 0 H GLY C 17 2.665 -10.917 -2.111 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.156 -10.401 -4.322 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.140 -11.823 -4.456 1.00 0.42 H new ATOM 239 N GLY C 18 0.121 -9.686 -2.258 1.00 0.27 N ATOM 240 CA GLY C 18 -0.972 -8.832 -1.841 1.00 0.30 C ATOM 241 C GLY C 18 -0.992 -7.504 -2.568 1.00 0.33 C ATOM 242 O GLY C 18 0.008 -7.090 -3.162 1.00 0.41 O ATOM 0 H GLY C 18 0.806 -9.882 -1.528 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.916 -9.349 -2.013 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.897 -8.652 -0.768 1.00 0.30 H new ATOM 246 N GLU C 19 -2.125 -6.830 -2.504 1.00 0.44 N ATOM 247 CA GLU C 19 -2.317 -5.580 -3.216 1.00 0.55 C ATOM 248 C GLU C 19 -1.814 -4.404 -2.393 1.00 0.42 C ATOM 249 O GLU C 19 -1.871 -4.421 -1.163 1.00 0.45 O ATOM 250 CB GLU C 19 -3.794 -5.398 -3.552 1.00 0.83 C ATOM 251 CG GLU C 19 -4.365 -6.547 -4.360 1.00 1.15 C ATOM 252 CD GLU C 19 -5.797 -6.313 -4.775 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.703 -6.596 -3.966 1.00 2.16 O ATOM 254 OE2 GLU C 19 -6.027 -5.829 -5.904 1.00 1.93 O ATOM 0 H GLU C 19 -2.934 -7.131 -1.960 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.741 -5.616 -4.141 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.361 -5.295 -2.627 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.922 -4.470 -4.110 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.754 -6.699 -5.249 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.307 -7.463 -3.772 1.00 1.15 H new ATOM 261 N LEU C 20 -1.304 -3.397 -3.079 1.00 0.40 N ATOM 262 CA LEU C 20 -0.818 -2.197 -2.424 1.00 0.34 C ATOM 263 C LEU C 20 -1.744 -1.031 -2.761 1.00 0.31 C ATOM 264 O LEU C 20 -1.907 -0.673 -3.932 1.00 0.38 O ATOM 265 CB LEU C 20 0.616 -1.907 -2.880 1.00 0.40 C ATOM 266 CG LEU C 20 1.491 -1.122 -1.896 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.913 -1.027 -2.424 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.935 0.270 -1.647 1.00 0.59 C ATOM 0 H LEU C 20 -1.216 -3.387 -4.095 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.812 -2.337 -1.343 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.107 -2.857 -3.093 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.572 -1.353 -3.818 1.00 0.40 H new ATOM 0 HG LEU C 20 1.492 -1.658 -0.947 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.527 -0.468 -1.718 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.323 -2.029 -2.547 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.910 -0.516 -3.387 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.579 0.799 -0.945 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.895 0.819 -2.588 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.069 0.192 -1.230 1.00 0.59 H new ATOM 280 N PHE C 21 -2.339 -0.435 -1.741 1.00 0.31 N ATOM 281 CA PHE C 21 -3.346 0.600 -1.943 1.00 0.32 C ATOM 282 C PHE C 21 -2.770 1.993 -1.699 1.00 0.29 C ATOM 283 O PHE C 21 -3.259 2.738 -0.847 1.00 0.35 O ATOM 284 CB PHE C 21 -4.540 0.352 -1.017 1.00 0.41 C ATOM 285 CG PHE C 21 -5.204 -0.977 -1.250 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.638 -1.331 -2.519 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.386 -1.874 -0.208 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.243 -2.552 -2.742 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.991 -3.097 -0.429 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.418 -3.435 -1.697 1.00 0.75 C ATOM 0 H PHE C 21 -2.144 -0.649 -0.763 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.677 0.554 -2.981 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.206 0.407 0.019 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.273 1.147 -1.158 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -5.501 -0.644 -3.341 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -5.052 -1.614 0.786 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.579 -2.815 -3.734 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -6.129 -3.787 0.390 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.889 -4.391 -1.871 1.00 0.75 H new ATOM 300 N CYS C 22 -1.740 2.345 -2.459 1.00 0.23 N ATOM 301 CA CYS C 22 -1.083 3.639 -2.313 1.00 0.23 C ATOM 302 C CYS C 22 -0.398 4.065 -3.607 1.00 0.20 C ATOM 303 O CYS C 22 -0.038 3.223 -4.432 1.00 0.25 O ATOM 304 CB CYS C 22 -0.053 3.579 -1.180 1.00 0.33 C ATOM 305 SG CYS C 22 -0.732 3.924 0.473 1.00 0.77 S ATOM 0 H CYS C 22 -1.340 1.751 -3.185 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.849 4.377 -2.074 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.403 2.589 -1.173 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.742 4.295 -1.390 1.00 0.33 H new ATOM 310 N CYS C 23 -0.269 5.381 -3.794 1.00 0.20 N ATOM 311 CA CYS C 23 0.554 5.936 -4.870 1.00 0.21 C ATOM 312 C CYS C 23 2.011 5.615 -4.580 1.00 0.22 C ATOM 313 O CYS C 23 2.352 5.421 -3.420 1.00 0.24 O ATOM 314 CB CYS C 23 0.391 7.459 -4.944 1.00 0.22 C ATOM 315 SG CYS C 23 -1.281 8.052 -4.630 1.00 0.24 S ATOM 0 H CYS C 23 -0.726 6.083 -3.212 1.00 0.20 H new ATOM 0 HA CYS C 23 0.240 5.500 -5.819 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.067 7.919 -4.223 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.702 7.797 -5.933 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.660 7.673 -3.446 1.00 0.24 H new ATOM 320 N ASP C 24 2.864 5.585 -5.599 1.00 0.25 N ATOM 321 CA ASP C 24 4.272 5.210 -5.410 1.00 0.29 C ATOM 322 C ASP C 24 4.911 5.962 -4.246 1.00 0.26 C ATOM 323 O ASP C 24 5.546 5.353 -3.382 1.00 0.28 O ATOM 324 CB ASP C 24 5.081 5.442 -6.686 1.00 0.37 C ATOM 325 CG ASP C 24 4.758 4.426 -7.759 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.295 3.301 -7.698 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.961 4.742 -8.665 1.00 2.23 O ATOM 0 H ASP C 24 2.613 5.813 -6.561 1.00 0.25 H new ATOM 0 HA ASP C 24 4.284 4.146 -5.173 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.880 6.444 -7.065 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.145 5.397 -6.453 1.00 0.37 H new ATOM 332 N THR C 25 4.717 7.275 -4.209 1.00 0.25 N ATOM 333 CA THR C 25 5.243 8.096 -3.126 1.00 0.26 C ATOM 334 C THR C 25 4.682 7.642 -1.778 1.00 0.20 C ATOM 335 O THR C 25 5.425 7.430 -0.820 1.00 0.23 O ATOM 336 CB THR C 25 4.887 9.576 -3.337 1.00 0.32 C ATOM 337 OG1 THR C 25 5.096 9.940 -4.709 1.00 0.75 O ATOM 338 CG2 THR C 25 5.730 10.465 -2.436 1.00 0.74 C ATOM 0 H THR C 25 4.199 7.794 -4.918 1.00 0.25 H new ATOM 0 HA THR C 25 6.327 7.980 -3.127 1.00 0.26 H new ATOM 0 HB THR C 25 3.837 9.717 -3.082 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.865 10.884 -4.836 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.462 11.509 -2.601 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.547 10.204 -1.394 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.785 10.320 -2.667 1.00 0.74 H new ATOM 346 N CYS C 26 3.366 7.466 -1.731 1.00 0.16 N ATOM 347 CA CYS C 26 2.676 7.054 -0.517 1.00 0.16 C ATOM 348 C CYS C 26 3.143 5.663 -0.075 1.00 0.16 C ATOM 349 O CYS C 26 3.332 5.408 1.114 1.00 0.21 O ATOM 350 CB CYS C 26 1.161 7.080 -0.763 1.00 0.17 C ATOM 351 SG CYS C 26 0.569 8.671 -1.387 1.00 0.20 S ATOM 0 H CYS C 26 2.750 7.605 -2.532 1.00 0.16 H new ATOM 0 HA CYS C 26 2.914 7.748 0.289 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.902 6.298 -1.476 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.644 6.847 0.168 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.088 8.486 -2.493 1.00 0.20 H new ATOM 356 N SER C 27 3.356 4.785 -1.049 1.00 0.16 N ATOM 357 CA SER C 27 3.819 3.429 -0.791 1.00 0.21 C ATOM 358 C SER C 27 5.242 3.424 -0.235 1.00 0.22 C ATOM 359 O SER C 27 5.616 2.549 0.538 1.00 0.29 O ATOM 360 CB SER C 27 3.780 2.623 -2.089 1.00 0.26 C ATOM 361 OG SER C 27 2.516 2.725 -2.719 1.00 1.03 O ATOM 0 H SER C 27 3.213 4.994 -2.037 1.00 0.16 H new ATOM 0 HA SER C 27 3.160 2.980 -0.048 1.00 0.21 H new ATOM 0 HB2 SER C 27 4.556 2.981 -2.766 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.000 1.577 -1.877 1.00 0.26 H new ATOM 0 HG SER C 27 2.386 3.640 -3.045 1.00 1.03 H new ATOM 367 N ARG C 28 6.039 4.394 -0.655 1.00 0.20 N ATOM 368 CA ARG C 28 7.432 4.477 -0.235 1.00 0.25 C ATOM 369 C ARG C 28 7.576 4.975 1.197 1.00 0.23 C ATOM 370 O ARG C 28 8.577 4.692 1.859 1.00 0.31 O ATOM 371 CB ARG C 28 8.205 5.387 -1.184 1.00 0.33 C ATOM 372 CG ARG C 28 8.467 4.754 -2.540 1.00 0.42 C ATOM 373 CD ARG C 28 8.972 5.772 -3.546 1.00 0.57 C ATOM 374 NE ARG C 28 10.196 6.434 -3.100 1.00 1.30 N ATOM 375 CZ ARG C 28 11.212 6.742 -3.902 1.00 1.57 C ATOM 376 NH1 ARG C 28 11.192 6.384 -5.183 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.256 7.398 -3.416 1.00 2.57 N ATOM 0 H ARG C 28 5.745 5.138 -1.288 1.00 0.20 H new ATOM 0 HA ARG C 28 7.844 3.469 -0.270 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.647 6.313 -1.324 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.157 5.655 -0.725 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.199 3.954 -2.433 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.549 4.298 -2.912 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.156 5.277 -4.499 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.200 6.521 -3.720 1.00 0.57 H new ATOM 0 HE ARG C 28 10.277 6.675 -2.112 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.394 5.870 -5.556 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.975 6.624 -5.792 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.278 7.664 -2.432 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.038 7.637 -4.026 1.00 2.57 H new ATOM 391 N VAL C 29 6.595 5.725 1.674 1.00 0.20 N ATOM 392 CA VAL C 29 6.671 6.292 3.013 1.00 0.25 C ATOM 393 C VAL C 29 5.814 5.533 4.030 1.00 0.22 C ATOM 394 O VAL C 29 6.248 5.312 5.161 1.00 0.31 O ATOM 395 CB VAL C 29 6.297 7.790 3.018 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.382 8.601 2.332 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.961 8.026 2.335 1.00 0.89 C ATOM 0 H VAL C 29 5.744 5.954 1.160 1.00 0.20 H new ATOM 0 HA VAL C 29 7.712 6.188 3.320 1.00 0.25 H new ATOM 0 HB VAL C 29 6.208 8.112 4.056 1.00 0.31 H new ATOM 0 HG11 VAL C 29 7.108 9.656 2.341 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.326 8.466 2.860 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.492 8.263 1.301 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.725 9.090 2.355 1.00 0.89 H new ATOM 0 HG22 VAL C 29 5.016 7.685 1.301 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.182 7.472 2.859 1.00 0.89 H new ATOM 407 N PHE C 30 4.612 5.126 3.641 1.00 0.15 N ATOM 408 CA PHE C 30 3.715 4.442 4.573 1.00 0.17 C ATOM 409 C PHE C 30 3.406 3.032 4.084 1.00 0.17 C ATOM 410 O PHE C 30 2.276 2.568 4.208 1.00 0.25 O ATOM 411 CB PHE C 30 2.395 5.212 4.743 1.00 0.20 C ATOM 412 CG PHE C 30 2.542 6.701 4.914 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.432 7.212 5.849 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.808 7.590 4.141 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.584 8.575 6.012 1.00 0.61 C ATOM 416 CE2 PHE C 30 1.957 8.956 4.303 1.00 0.54 C ATOM 417 CZ PHE C 30 2.780 9.455 5.219 1.00 0.62 C ATOM 0 H PHE C 30 4.237 5.254 2.701 1.00 0.15 H new ATOM 0 HA PHE C 30 4.224 4.393 5.536 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.767 5.022 3.873 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.868 4.813 5.610 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.013 6.535 6.457 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.113 7.212 3.406 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.295 8.969 6.723 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.394 9.629 3.673 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.842 10.523 5.365 1.00 0.62 H new ATOM 427 N HIS C 31 4.421 2.355 3.559 1.00 0.17 N ATOM 428 CA HIS C 31 4.247 1.054 2.911 1.00 0.20 C ATOM 429 C HIS C 31 3.441 0.084 3.769 1.00 0.22 C ATOM 430 O HIS C 31 2.464 -0.485 3.304 1.00 0.25 O ATOM 431 CB HIS C 31 5.612 0.442 2.587 1.00 0.26 C ATOM 432 CG HIS C 31 5.549 -0.801 1.738 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.821 -2.091 2.062 1.00 0.34 N flip ATOM 434 CD2 HIS C 31 5.224 -0.811 0.397 1.00 0.33 C flip ATOM 435 CE1 HIS C 31 5.663 -2.896 0.932 1.00 0.38 C flip ATOM 436 NE2 HIS C 31 5.303 -2.078 -0.039 1.00 0.37 N flip ATOM 0 H HIS C 31 5.385 2.688 3.569 1.00 0.17 H new ATOM 0 HA HIS C 31 3.688 1.224 1.991 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.219 1.188 2.074 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.121 0.204 3.521 1.00 0.26 H new ATOM 0 HD2 HIS C 31 4.954 0.049 -0.197 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.806 -3.965 0.866 1.00 0.38 H new ATOM 0 HE2 HIS C 31 5.110 -2.371 -0.997 1.00 0.37 H new ATOM 444 N GLU C 32 3.816 -0.055 5.031 1.00 0.27 N ATOM 445 CA GLU C 32 3.200 -1.051 5.901 1.00 0.33 C ATOM 446 C GLU C 32 1.726 -0.737 6.128 1.00 0.35 C ATOM 447 O GLU C 32 0.873 -1.624 6.075 1.00 0.41 O ATOM 448 CB GLU C 32 3.947 -1.124 7.231 1.00 0.42 C ATOM 449 CG GLU C 32 5.390 -1.570 7.080 1.00 0.90 C ATOM 450 CD GLU C 32 6.154 -1.537 8.385 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.640 -0.455 8.771 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.251 -2.590 9.045 1.00 2.15 O ATOM 0 H GLU C 32 4.542 0.506 5.477 1.00 0.27 H new ATOM 0 HA GLU C 32 3.264 -2.023 5.412 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.924 -0.144 7.708 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.427 -1.814 7.895 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.412 -2.583 6.677 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.890 -0.927 6.355 1.00 0.90 H new ATOM 459 N ASP C 33 1.433 0.536 6.352 1.00 0.35 N ATOM 460 CA ASP C 33 0.059 0.985 6.552 1.00 0.39 C ATOM 461 C ASP C 33 -0.719 0.946 5.241 1.00 0.38 C ATOM 462 O ASP C 33 -1.940 0.851 5.233 1.00 0.44 O ATOM 463 CB ASP C 33 0.020 2.401 7.127 1.00 0.42 C ATOM 464 CG ASP C 33 0.476 2.470 8.568 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.347 2.206 9.469 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.663 2.777 8.809 1.00 1.33 O ATOM 0 H ASP C 33 2.129 1.280 6.400 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.407 0.304 7.264 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.652 3.050 6.521 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.996 2.788 7.055 1.00 0.42 H new ATOM 471 N CYS C 34 -0.003 1.020 4.135 1.00 0.32 N ATOM 472 CA CYS C 34 -0.617 0.999 2.813 1.00 0.34 C ATOM 473 C CYS C 34 -1.196 -0.376 2.476 1.00 0.45 C ATOM 474 O CYS C 34 -1.827 -0.555 1.430 1.00 0.71 O ATOM 475 CB CYS C 34 0.401 1.428 1.757 1.00 0.37 C ATOM 476 SG CYS C 34 0.705 3.224 1.720 1.00 1.35 S ATOM 0 H CYS C 34 1.014 1.096 4.123 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.447 1.706 2.818 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.343 0.913 1.943 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.051 1.107 0.776 1.00 0.37 H new ATOM 481 N HIS C 35 -0.974 -1.350 3.356 1.00 0.36 N ATOM 482 CA HIS C 35 -1.529 -2.687 3.170 1.00 0.44 C ATOM 483 C HIS C 35 -2.592 -2.994 4.225 1.00 0.54 C ATOM 484 O HIS C 35 -3.273 -4.015 4.141 1.00 0.71 O ATOM 485 CB HIS C 35 -0.429 -3.754 3.232 1.00 0.37 C ATOM 486 CG HIS C 35 0.605 -3.629 2.154 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.744 -2.899 2.130 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.535 -4.263 0.934 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.385 -3.074 0.912 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.619 -3.909 0.227 1.00 0.39 N flip ATOM 0 H HIS C 35 -0.415 -1.238 4.202 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.992 -2.709 2.183 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.064 -3.696 4.202 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.890 -4.740 3.167 1.00 0.37 H new ATOM 0 HD1 HIS C 35 2.080 -2.310 2.892 1.00 0.36 H new ATOM 0 HD2 HIS C 35 -0.251 -4.926 0.605 1.00 0.39 H new ATOM 0 HE1 HIS C 35 3.313 -2.624 0.591 1.00 0.38 H new ATOM 691 N CYS C 48 -5.628 4.631 -3.526 1.00 0.39 N ATOM 692 CA CYS C 48 -4.742 4.966 -2.421 1.00 0.28 C ATOM 693 C CYS C 48 -5.566 5.297 -1.188 1.00 0.25 C ATOM 694 O CYS C 48 -6.199 6.351 -1.120 1.00 0.27 O ATOM 695 CB CYS C 48 -3.844 6.145 -2.802 1.00 0.24 C ATOM 696 SG CYS C 48 -2.672 6.680 -1.524 1.00 0.19 S ATOM 0 HA CYS C 48 -4.105 4.110 -2.199 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.282 5.877 -3.696 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.478 6.991 -3.066 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.548 7.973 -1.563 1.00 0.19 H new ATOM 701 N ILE C 49 -5.549 4.393 -0.211 1.00 0.27 N ATOM 702 CA ILE C 49 -6.382 4.532 0.983 1.00 0.34 C ATOM 703 C ILE C 49 -6.084 5.825 1.733 1.00 0.35 C ATOM 704 O ILE C 49 -6.959 6.379 2.391 1.00 0.46 O ATOM 705 CB ILE C 49 -6.240 3.330 1.950 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.766 3.072 2.301 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.889 2.085 1.355 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.568 1.940 3.288 1.00 0.47 C ATOM 0 H ILE C 49 -4.967 3.555 -0.222 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.410 4.559 0.623 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.760 3.576 2.876 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.217 2.846 1.387 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.335 3.984 2.715 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.779 1.251 2.048 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.948 2.275 1.180 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.404 1.838 0.411 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.504 1.815 3.489 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.088 2.172 4.217 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.969 1.017 2.869 1.00 0.47 H new ATOM 720 N PHE C 50 -4.854 6.305 1.636 1.00 0.30 N ATOM 721 CA PHE C 50 -4.493 7.570 2.261 1.00 0.37 C ATOM 722 C PHE C 50 -5.037 8.761 1.472 1.00 0.40 C ATOM 723 O PHE C 50 -5.736 9.600 2.030 1.00 0.57 O ATOM 724 CB PHE C 50 -2.979 7.680 2.441 1.00 0.39 C ATOM 725 CG PHE C 50 -2.464 6.893 3.613 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.093 5.564 3.456 1.00 0.60 C ATOM 727 CD2 PHE C 50 -2.342 7.474 4.866 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.612 4.835 4.523 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.860 6.747 5.937 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.530 5.451 5.796 1.00 0.89 C ATOM 0 H PHE C 50 -4.094 5.844 1.136 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.954 7.591 3.248 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.485 7.333 1.533 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.710 8.728 2.569 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.182 5.096 2.487 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -2.627 8.506 5.006 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.302 3.809 4.390 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -1.747 7.225 6.899 1.00 0.91 H new ATOM 0 HZ PHE C 50 -1.203 4.880 6.653 1.00 0.89 H new ATOM 740 N CYS C 51 -4.744 8.828 0.177 1.00 0.27 N ATOM 741 CA CYS C 51 -5.174 9.969 -0.637 1.00 0.31 C ATOM 742 C CYS C 51 -6.699 10.041 -0.764 1.00 0.46 C ATOM 743 O CYS C 51 -7.263 11.126 -0.894 1.00 0.57 O ATOM 744 CB CYS C 51 -4.530 9.932 -2.030 1.00 0.24 C ATOM 745 SG CYS C 51 -2.773 10.368 -2.055 1.00 0.29 S ATOM 0 H CYS C 51 -4.217 8.117 -0.330 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.838 10.867 -0.119 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.649 8.931 -2.445 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.071 10.615 -2.685 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.152 9.620 -2.918 1.00 0.29 H new