USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 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: A 15 CYS SG : rot 10:sc= -2.95! USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.124 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.99 K(o=-13,f=-16!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.82! K(o=-13!,f=-11) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0124 X(o=-0.012,f=-0.51) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0436 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.696 -3.629 -0.466 1.00 0.00 N ATOM 125 CA PRO A 12 -11.485 -3.461 -1.906 1.00 0.00 C ATOM 126 C PRO A 12 -10.300 -2.553 -2.216 1.00 0.00 C ATOM 127 O PRO A 12 -9.916 -2.392 -3.375 1.00 0.00 O ATOM 128 CB PRO A 12 -12.790 -2.818 -2.383 1.00 0.00 C ATOM 129 CG PRO A 12 -13.331 -2.122 -1.182 1.00 0.00 C ATOM 130 CD PRO A 12 -12.922 -2.957 -0.001 1.00 0.00 C ATOM 0 HA PRO A 12 -11.255 -4.406 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.611 -2.118 -3.199 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.488 -3.568 -2.754 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.930 -1.111 -1.103 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.416 -2.031 -1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.734 -2.343 0.880 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.696 -3.675 0.270 1.00 0.00 H new ATOM 138 N TYR A 13 -9.724 -1.964 -1.175 1.00 0.00 N ATOM 139 CA TYR A 13 -8.583 -1.071 -1.337 1.00 0.00 C ATOM 140 C TYR A 13 -7.397 -1.545 -0.502 1.00 0.00 C ATOM 141 O TYR A 13 -7.549 -1.897 0.667 1.00 0.00 O ATOM 142 CB TYR A 13 -8.964 0.356 -0.937 1.00 0.00 C ATOM 143 CG TYR A 13 -10.338 0.771 -1.412 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.646 0.804 -2.767 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.329 1.129 -0.506 1.00 0.00 C ATOM 146 CE1 TYR A 13 -11.900 1.183 -3.205 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.586 1.509 -0.936 1.00 0.00 C ATOM 148 CZ TYR A 13 -12.866 1.535 -2.286 1.00 0.00 C ATOM 149 OH TYR A 13 -14.117 1.912 -2.719 1.00 0.00 O ATOM 0 H TYR A 13 -10.028 -2.089 -0.209 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.292 -1.082 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.922 0.444 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.225 1.047 -1.341 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.892 0.529 -3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.113 1.110 0.552 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.123 1.204 -4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.345 1.784 -0.219 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.680 2.127 -1.946 1.00 0.00 H new ATOM 159 N GLU A 14 -6.216 -1.549 -1.112 1.00 0.00 N ATOM 160 CA GLU A 14 -5.004 -1.980 -0.425 1.00 0.00 C ATOM 161 C GLU A 14 -3.763 -1.397 -1.095 1.00 0.00 C ATOM 162 O GLU A 14 -3.360 -1.837 -2.172 1.00 0.00 O ATOM 163 CB GLU A 14 -4.917 -3.508 -0.407 1.00 0.00 C ATOM 164 CG GLU A 14 -4.165 -4.060 0.792 1.00 0.00 C ATOM 165 CD GLU A 14 -3.730 -5.500 0.595 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.471 -6.258 -0.065 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.649 -5.868 1.101 1.00 0.00 O ATOM 0 H GLU A 14 -6.073 -1.259 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.048 -1.614 0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.926 -3.921 -0.414 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.427 -3.847 -1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.287 -3.442 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.799 -3.994 1.676 1.00 0.00 H new ATOM 174 N CYS A 15 -3.161 -0.404 -0.450 1.00 0.00 N ATOM 175 CA CYS A 15 -1.967 0.241 -0.981 1.00 0.00 C ATOM 176 C CYS A 15 -0.868 -0.783 -1.249 1.00 0.00 C ATOM 177 O CYS A 15 -0.538 -1.595 -0.384 1.00 0.00 O ATOM 178 CB CYS A 15 -1.460 1.306 -0.006 1.00 0.00 C ATOM 179 SG CYS A 15 -0.613 2.706 -0.808 1.00 0.00 S ATOM 0 H CYS A 15 -3.481 -0.028 0.443 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.232 0.718 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.303 1.687 0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.776 0.839 0.702 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.782 2.636 -2.095 1.00 0.00 H new ATOM 184 N SER A 16 -0.305 -0.739 -2.452 1.00 0.00 N ATOM 185 CA SER A 16 0.754 -1.665 -2.836 1.00 0.00 C ATOM 186 C SER A 16 2.127 -1.033 -2.636 1.00 0.00 C ATOM 187 O SER A 16 3.078 -1.701 -2.229 1.00 0.00 O ATOM 188 CB SER A 16 0.583 -2.092 -4.295 1.00 0.00 C ATOM 189 OG SER A 16 1.594 -3.007 -4.680 1.00 0.00 O ATOM 0 H SER A 16 -0.565 -0.071 -3.178 1.00 0.00 H new ATOM 0 HA SER A 16 0.683 -2.545 -2.197 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.397 -2.550 -4.431 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.617 -1.214 -4.941 1.00 0.00 H new ATOM 0 HG SER A 16 1.462 -3.266 -5.616 1.00 0.00 H new ATOM 195 N VAL A 17 2.224 0.261 -2.925 1.00 0.00 N ATOM 196 CA VAL A 17 3.480 0.986 -2.777 1.00 0.00 C ATOM 197 C VAL A 17 4.093 0.748 -1.402 1.00 0.00 C ATOM 198 O VAL A 17 5.306 0.577 -1.271 1.00 0.00 O ATOM 199 CB VAL A 17 3.283 2.500 -2.983 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.167 2.826 -4.464 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.057 2.985 -2.224 1.00 0.00 C ATOM 0 H VAL A 17 1.447 0.829 -3.263 1.00 0.00 H new ATOM 0 HA VAL A 17 4.155 0.607 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 17 4.156 3.020 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.028 3.900 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.077 2.515 -4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.313 2.298 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.933 4.057 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.173 2.460 -2.587 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.186 2.786 -1.160 1.00 0.00 H new ATOM 211 N CYS A 18 3.247 0.736 -0.377 1.00 0.00 N ATOM 212 CA CYS A 18 3.705 0.518 0.990 1.00 0.00 C ATOM 213 C CYS A 18 3.129 -0.777 1.556 1.00 0.00 C ATOM 214 O CYS A 18 3.803 -1.500 2.289 1.00 0.00 O ATOM 215 CB CYS A 18 3.304 1.698 1.878 1.00 0.00 C ATOM 216 SG CYS A 18 1.508 1.991 1.961 1.00 0.00 S ATOM 0 H CYS A 18 2.241 0.875 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 18 4.792 0.436 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.680 1.524 2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.792 2.600 1.507 1.00 0.00 H new ATOM 0 HG CYS A 18 1.051 2.223 0.767 1.00 0.00 H new ATOM 221 N GLY A 19 1.877 -1.063 1.211 1.00 0.00 N ATOM 222 CA GLY A 19 1.232 -2.270 1.693 1.00 0.00 C ATOM 223 C GLY A 19 0.131 -1.979 2.693 1.00 0.00 C ATOM 224 O GLY A 19 -0.305 -2.868 3.425 1.00 0.00 O ATOM 0 H GLY A 19 1.298 -0.480 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.815 -2.818 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.977 -2.917 2.156 1.00 0.00 H new ATOM 228 N LYS A 20 -0.320 -0.729 2.728 1.00 0.00 N ATOM 229 CA LYS A 20 -1.377 -0.322 3.646 1.00 0.00 C ATOM 230 C LYS A 20 -2.747 -0.726 3.112 1.00 0.00 C ATOM 231 O LYS A 20 -2.909 -0.975 1.918 1.00 0.00 O ATOM 232 CB LYS A 20 -1.331 1.191 3.870 1.00 0.00 C ATOM 233 CG LYS A 20 -1.820 1.618 5.242 1.00 0.00 C ATOM 234 CD LYS A 20 -0.688 1.642 6.256 1.00 0.00 C ATOM 235 CE LYS A 20 -0.461 0.269 6.870 1.00 0.00 C ATOM 236 NZ LYS A 20 0.381 0.343 8.096 1.00 0.00 N ATOM 0 H LYS A 20 0.031 0.020 2.131 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.213 -0.829 4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.307 1.539 3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.938 1.681 3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.272 2.608 5.176 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.598 0.934 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.228 1.982 5.772 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.918 2.360 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.422 -0.182 7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.019 -0.381 6.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.513 -0.613 8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.308 0.750 7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.089 0.943 8.804 1.00 0.00 H new ATOM 250 N ALA A 21 -3.730 -0.789 4.004 1.00 0.00 N ATOM 251 CA ALA A 21 -5.087 -1.159 3.622 1.00 0.00 C ATOM 252 C ALA A 21 -6.099 -0.138 4.130 1.00 0.00 C ATOM 253 O ALA A 21 -5.939 0.423 5.214 1.00 0.00 O ATOM 254 CB ALA A 21 -5.424 -2.546 4.149 1.00 0.00 C ATOM 0 H ALA A 21 -3.612 -0.588 4.997 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.140 -1.173 2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.440 -2.809 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.727 -3.273 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.347 -2.551 5.236 1.00 0.00 H new ATOM 260 N PHE A 22 -7.140 0.100 3.339 1.00 0.00 N ATOM 261 CA PHE A 22 -8.177 1.056 3.708 1.00 0.00 C ATOM 262 C PHE A 22 -9.554 0.559 3.277 1.00 0.00 C ATOM 263 O PHE A 22 -9.674 -0.237 2.345 1.00 0.00 O ATOM 264 CB PHE A 22 -7.894 2.419 3.073 1.00 0.00 C ATOM 265 CG PHE A 22 -6.507 2.929 3.343 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.458 2.601 2.499 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.252 3.737 4.440 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.180 3.069 2.744 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.977 4.208 4.689 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.940 3.872 3.841 1.00 0.00 C ATOM 0 H PHE A 22 -7.288 -0.356 2.439 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.170 1.159 4.793 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.043 2.347 1.996 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.618 3.143 3.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.641 1.973 1.640 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.059 4.001 5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.371 2.807 2.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.792 4.838 5.546 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.942 4.237 4.036 1.00 0.00 H new ATOM 280 N SER A 23 -10.589 1.032 3.963 1.00 0.00 N ATOM 281 CA SER A 23 -11.957 0.633 3.655 1.00 0.00 C ATOM 282 C SER A 23 -12.585 1.583 2.640 1.00 0.00 C ATOM 283 O SER A 23 -13.503 1.210 1.907 1.00 0.00 O ATOM 284 CB SER A 23 -12.801 0.601 4.930 1.00 0.00 C ATOM 285 OG SER A 23 -13.810 -0.391 4.850 1.00 0.00 O ATOM 0 H SER A 23 -10.506 1.692 4.736 1.00 0.00 H new ATOM 0 HA SER A 23 -11.928 -0.367 3.222 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.160 0.403 5.789 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.258 1.577 5.091 1.00 0.00 H new ATOM 0 HG SER A 23 -14.334 -0.392 5.678 1.00 0.00 H new ATOM 291 N HIS A 24 -12.084 2.814 2.602 1.00 0.00 N ATOM 292 CA HIS A 24 -12.595 3.819 1.676 1.00 0.00 C ATOM 293 C HIS A 24 -11.572 4.123 0.586 1.00 0.00 C ATOM 294 O HIS A 24 -10.371 3.937 0.779 1.00 0.00 O ATOM 295 CB HIS A 24 -12.953 5.101 2.429 1.00 0.00 C ATOM 296 CG HIS A 24 -14.173 5.787 1.897 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.117 6.893 1.076 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.488 5.517 2.072 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.344 7.275 0.771 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.195 6.456 1.362 1.00 0.00 N ATOM 0 H HIS A 24 -11.325 3.139 3.201 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.494 3.421 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.110 4.863 3.481 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.109 5.789 2.380 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -15.904 4.713 2.661 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.607 8.115 0.145 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.212 6.512 1.301 1.00 0.00 H new ATOM 308 N ARG A 25 -12.057 4.592 -0.559 1.00 0.00 N ATOM 309 CA ARG A 25 -11.185 4.920 -1.680 1.00 0.00 C ATOM 310 C ARG A 25 -10.483 6.255 -1.450 1.00 0.00 C ATOM 311 O ARG A 25 -9.254 6.326 -1.436 1.00 0.00 O ATOM 312 CB ARG A 25 -11.989 4.972 -2.981 1.00 0.00 C ATOM 313 CG ARG A 25 -11.161 4.676 -4.221 1.00 0.00 C ATOM 314 CD ARG A 25 -11.953 4.930 -5.494 1.00 0.00 C ATOM 315 NE ARG A 25 -11.126 4.792 -6.690 1.00 0.00 N ATOM 316 CZ ARG A 25 -10.159 5.642 -7.016 1.00 0.00 C ATOM 317 NH1 ARG A 25 -9.897 6.684 -6.240 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.450 5.449 -8.121 1.00 0.00 N ATOM 0 H ARG A 25 -13.049 4.753 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.428 4.140 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.808 4.255 -2.921 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.438 5.960 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.265 5.297 -4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.829 3.638 -4.199 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.787 4.231 -5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.379 5.933 -5.462 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.301 4.000 -7.308 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.439 6.835 -5.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.154 7.335 -6.494 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.648 4.648 -8.720 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.707 6.102 -8.371 1.00 0.00 H new ATOM 332 N GLN A 26 -11.271 7.310 -1.271 1.00 0.00 N ATOM 333 CA GLN A 26 -10.725 8.642 -1.043 1.00 0.00 C ATOM 334 C GLN A 26 -9.602 8.600 -0.012 1.00 0.00 C ATOM 335 O GLN A 26 -8.559 9.231 -0.190 1.00 0.00 O ATOM 336 CB GLN A 26 -11.826 9.595 -0.577 1.00 0.00 C ATOM 337 CG GLN A 26 -11.387 11.049 -0.517 1.00 0.00 C ATOM 338 CD GLN A 26 -11.288 11.686 -1.889 1.00 0.00 C ATOM 339 OE1 GLN A 26 -12.150 11.484 -2.744 1.00 0.00 O ATOM 340 NE2 GLN A 26 -10.232 12.462 -2.107 1.00 0.00 N ATOM 0 H GLN A 26 -12.290 7.268 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.315 9.006 -1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.679 9.509 -1.251 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.168 9.286 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.094 11.613 0.091 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.419 11.112 -0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.541 12.602 -1.370 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.112 12.918 -3.012 1.00 0.00 H new ATOM 349 N SER A 27 -9.822 7.854 1.066 1.00 0.00 N ATOM 350 CA SER A 27 -8.830 7.734 2.128 1.00 0.00 C ATOM 351 C SER A 27 -7.500 7.231 1.574 1.00 0.00 C ATOM 352 O SER A 27 -6.442 7.792 1.862 1.00 0.00 O ATOM 353 CB SER A 27 -9.332 6.787 3.219 1.00 0.00 C ATOM 354 OG SER A 27 -10.185 7.463 4.128 1.00 0.00 O ATOM 0 H SER A 27 -10.678 7.324 1.227 1.00 0.00 H new ATOM 0 HA SER A 27 -8.674 8.723 2.559 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.867 5.954 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.483 6.365 3.757 1.00 0.00 H new ATOM 0 HG SER A 27 -10.494 6.836 4.815 1.00 0.00 H new ATOM 360 N LEU A 28 -7.562 6.168 0.779 1.00 0.00 N ATOM 361 CA LEU A 28 -6.363 5.587 0.184 1.00 0.00 C ATOM 362 C LEU A 28 -5.637 6.609 -0.685 1.00 0.00 C ATOM 363 O LEU A 28 -4.446 6.861 -0.500 1.00 0.00 O ATOM 364 CB LEU A 28 -6.729 4.359 -0.651 1.00 0.00 C ATOM 365 CG LEU A 28 -5.659 3.868 -1.627 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.419 3.410 -0.874 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.204 2.743 -2.494 1.00 0.00 C ATOM 0 H LEU A 28 -8.429 5.691 0.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.696 5.285 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.975 3.543 0.028 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.632 4.586 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.379 4.697 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.669 3.064 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.016 4.242 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.683 2.595 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.429 2.406 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.513 1.912 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.062 3.104 -3.062 1.00 0.00 H new ATOM 379 N SER A 29 -6.362 7.195 -1.632 1.00 0.00 N ATOM 380 CA SER A 29 -5.786 8.188 -2.531 1.00 0.00 C ATOM 381 C SER A 29 -4.971 9.217 -1.754 1.00 0.00 C ATOM 382 O SER A 29 -3.802 9.458 -2.057 1.00 0.00 O ATOM 383 CB SER A 29 -6.890 8.890 -3.325 1.00 0.00 C ATOM 384 OG SER A 29 -7.556 7.981 -4.185 1.00 0.00 O ATOM 0 H SER A 29 -7.349 6.999 -1.797 1.00 0.00 H new ATOM 0 HA SER A 29 -5.122 7.672 -3.224 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.608 9.338 -2.638 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.460 9.702 -3.911 1.00 0.00 H new ATOM 0 HG SER A 29 -8.258 8.453 -4.680 1.00 0.00 H new ATOM 390 N VAL A 30 -5.596 9.820 -0.748 1.00 0.00 N ATOM 391 CA VAL A 30 -4.930 10.822 0.075 1.00 0.00 C ATOM 392 C VAL A 30 -3.702 10.239 0.765 1.00 0.00 C ATOM 393 O VAL A 30 -2.609 10.803 0.693 1.00 0.00 O ATOM 394 CB VAL A 30 -5.881 11.395 1.143 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.139 12.354 2.061 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.067 12.084 0.485 1.00 0.00 C ATOM 0 H VAL A 30 -6.563 9.632 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.621 11.625 -0.594 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.258 10.571 1.748 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.827 12.748 2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.326 11.825 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.731 13.177 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.729 12.483 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.711 12.899 -0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.613 11.365 -0.126 1.00 0.00 H new ATOM 406 N HIS A 31 -3.888 9.105 1.433 1.00 0.00 N ATOM 407 CA HIS A 31 -2.794 8.444 2.135 1.00 0.00 C ATOM 408 C HIS A 31 -1.571 8.309 1.233 1.00 0.00 C ATOM 409 O HIS A 31 -0.450 8.605 1.644 1.00 0.00 O ATOM 410 CB HIS A 31 -3.235 7.064 2.625 1.00 0.00 C ATOM 411 CG HIS A 31 -2.112 6.078 2.729 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.241 6.040 3.798 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.721 5.090 1.892 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.362 5.071 3.611 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.632 4.479 2.462 1.00 0.00 N ATOM 0 H HIS A 31 -4.785 8.625 1.503 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.523 9.058 2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.708 7.168 3.602 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.991 6.671 1.945 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.180 4.830 0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.441 4.808 4.284 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.115 3.695 2.063 1.00 0.00 H new ATOM 423 N GLN A 32 -1.796 7.860 0.002 1.00 0.00 N ATOM 424 CA GLN A 32 -0.712 7.686 -0.957 1.00 0.00 C ATOM 425 C GLN A 32 0.179 8.923 -1.003 1.00 0.00 C ATOM 426 O GLN A 32 1.363 8.835 -1.329 1.00 0.00 O ATOM 427 CB GLN A 32 -1.276 7.397 -2.349 1.00 0.00 C ATOM 428 CG GLN A 32 -1.702 5.950 -2.545 1.00 0.00 C ATOM 429 CD GLN A 32 -1.981 5.616 -3.997 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.071 5.275 -4.753 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.244 5.711 -4.394 1.00 0.00 N ATOM 0 H GLN A 32 -2.719 7.610 -0.354 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.108 6.838 -0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.133 8.047 -2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.524 7.650 -3.096 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.920 5.291 -2.168 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.596 5.755 -1.953 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.966 5.998 -3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.492 5.497 -5.360 1.00 0.00 H new ATOM 440 N ARG A 33 -0.399 10.074 -0.675 1.00 0.00 N ATOM 441 CA ARG A 33 0.343 11.329 -0.681 1.00 0.00 C ATOM 442 C ARG A 33 1.651 11.192 0.093 1.00 0.00 C ATOM 443 O ARG A 33 2.696 11.671 -0.347 1.00 0.00 O ATOM 444 CB ARG A 33 -0.505 12.450 -0.076 1.00 0.00 C ATOM 445 CG ARG A 33 -1.703 12.836 -0.928 1.00 0.00 C ATOM 446 CD ARG A 33 -2.618 13.805 -0.197 1.00 0.00 C ATOM 447 NE ARG A 33 -2.027 15.136 -0.084 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.739 16.244 0.090 1.00 0.00 C ATOM 449 NH1 ARG A 33 -4.061 16.180 0.172 1.00 0.00 N ATOM 450 NH2 ARG A 33 -2.129 17.419 0.184 1.00 0.00 N ATOM 0 H ARG A 33 -1.378 10.163 -0.402 1.00 0.00 H new ATOM 0 HA ARG A 33 0.578 11.578 -1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.855 12.138 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.123 13.329 0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.359 13.290 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.262 11.940 -1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.569 13.874 -0.725 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.834 13.418 0.799 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.012 15.219 -0.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.533 15.279 0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.606 17.032 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.112 17.472 0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.677 18.269 0.318 1.00 0.00 H new ATOM 464 N ILE A 34 1.583 10.535 1.246 1.00 0.00 N ATOM 465 CA ILE A 34 2.762 10.335 2.080 1.00 0.00 C ATOM 466 C ILE A 34 3.945 9.845 1.251 1.00 0.00 C ATOM 467 O ILE A 34 5.097 10.171 1.540 1.00 0.00 O ATOM 468 CB ILE A 34 2.487 9.324 3.209 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.423 7.903 2.647 1.00 0.00 C ATOM 470 CG2 ILE A 34 1.194 9.674 3.929 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.274 6.838 3.711 1.00 0.00 C ATOM 0 H ILE A 34 0.725 10.133 1.624 1.00 0.00 H new ATOM 0 HA ILE A 34 3.006 11.302 2.520 1.00 0.00 H new ATOM 0 HB ILE A 34 3.305 9.373 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.585 7.833 1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.328 7.707 2.073 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.013 8.951 4.724 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.275 10.673 4.358 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.365 9.650 3.221 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.235 5.856 3.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.125 6.881 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.354 7.009 4.270 1.00 0.00 H new ATOM 483 N HIS A 35 3.653 9.061 0.218 1.00 0.00 N ATOM 484 CA HIS A 35 4.692 8.527 -0.655 1.00 0.00 C ATOM 485 C HIS A 35 5.161 9.585 -1.650 1.00 0.00 C ATOM 486 O HIS A 35 6.297 9.546 -2.123 1.00 0.00 O ATOM 487 CB HIS A 35 4.177 7.298 -1.404 1.00 0.00 C ATOM 488 CG HIS A 35 3.433 6.334 -0.532 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.958 5.812 0.631 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.197 5.798 -0.659 1.00 0.00 C ATOM 491 CE1 HIS A 35 3.077 4.995 1.181 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.999 4.970 0.418 1.00 0.00 N ATOM 0 H HIS A 35 2.705 8.781 -0.035 1.00 0.00 H new ATOM 0 HA HIS A 35 5.539 8.235 -0.035 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.523 7.623 -2.213 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.020 6.783 -1.864 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.496 5.987 -1.459 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.215 4.442 2.098 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.157 4.424 0.599 1.00 0.00 H new