USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 26 SER OG : rot 180:sc= -0.0959 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.829 K(o=-0.92,f=-4.9!) USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= 0.0385 USER MOD Set 2.2: A 18 CYS SG : rot -40:sc= 0.211 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.78 K(o=-7.1,f=-11) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -3.58 K(o=-7.1,f=-8.2) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=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 24 GLN : amide:sc= -0.0274 X(o=-0.027,f=-0.3) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.907 10.122 -3.439 1.00 0.00 N ATOM 137 CA HIS A 13 0.330 8.792 -3.280 1.00 0.00 C ATOM 138 C HIS A 13 -1.022 8.867 -2.577 1.00 0.00 C ATOM 139 O HIS A 13 -1.105 9.244 -1.408 1.00 0.00 O ATOM 140 CB HIS A 13 1.280 7.892 -2.489 1.00 0.00 C ATOM 141 CG HIS A 13 2.640 7.770 -3.104 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.971 6.783 -4.009 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.756 8.518 -2.942 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.232 6.929 -4.375 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.731 7.975 -3.741 1.00 0.00 N ATOM 0 HA HIS A 13 0.181 8.367 -4.272 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.382 8.285 -1.477 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.839 6.899 -2.402 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.860 9.382 -2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.764 6.300 -5.074 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.686 8.323 -3.831 1.00 0.00 H new ATOM 153 N ARG A 14 -2.079 8.506 -3.298 1.00 0.00 N ATOM 154 CA ARG A 14 -3.427 8.534 -2.744 1.00 0.00 C ATOM 155 C ARG A 14 -3.851 7.145 -2.275 1.00 0.00 C ATOM 156 O ARG A 14 -3.521 6.138 -2.902 1.00 0.00 O ATOM 157 CB ARG A 14 -4.419 9.057 -3.785 1.00 0.00 C ATOM 158 CG ARG A 14 -5.858 9.080 -3.297 1.00 0.00 C ATOM 159 CD ARG A 14 -6.838 8.892 -4.445 1.00 0.00 C ATOM 160 NE ARG A 14 -6.923 10.079 -5.292 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.941 10.327 -6.109 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.954 9.476 -6.189 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.946 11.429 -6.848 1.00 0.00 N ATOM 0 H ARG A 14 -2.027 8.191 -4.267 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.425 9.204 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.127 10.066 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.357 8.435 -4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.006 8.292 -2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.059 10.028 -2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.530 8.038 -5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.825 8.661 -4.045 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.159 10.754 -5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.954 8.628 -5.622 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.734 9.669 -6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.168 12.086 -6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.728 11.619 -7.475 1.00 0.00 H new ATOM 177 N CYS A 15 -4.585 7.098 -1.168 1.00 0.00 N ATOM 178 CA CYS A 15 -5.054 5.834 -0.614 1.00 0.00 C ATOM 179 C CYS A 15 -6.388 5.429 -1.235 1.00 0.00 C ATOM 180 O CYS A 15 -7.141 6.274 -1.720 1.00 0.00 O ATOM 181 CB CYS A 15 -5.199 5.942 0.906 1.00 0.00 C ATOM 182 SG CYS A 15 -5.946 4.476 1.687 1.00 0.00 S ATOM 0 H CYS A 15 -4.868 7.922 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.316 5.067 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.215 6.112 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.807 6.815 1.141 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.779 4.538 2.975 1.00 0.00 H new ATOM 187 N SER A 16 -6.673 4.131 -1.217 1.00 0.00 N ATOM 188 CA SER A 16 -7.914 3.613 -1.781 1.00 0.00 C ATOM 189 C SER A 16 -8.877 3.187 -0.677 1.00 0.00 C ATOM 190 O SER A 16 -10.095 3.231 -0.850 1.00 0.00 O ATOM 191 CB SER A 16 -7.622 2.428 -2.705 1.00 0.00 C ATOM 192 OG SER A 16 -7.167 2.870 -3.972 1.00 0.00 O ATOM 0 H SER A 16 -6.061 3.419 -0.818 1.00 0.00 H new ATOM 0 HA SER A 16 -8.382 4.409 -2.359 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.870 1.784 -2.249 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.523 1.828 -2.828 1.00 0.00 H new ATOM 0 HG SER A 16 -6.986 2.095 -4.543 1.00 0.00 H new ATOM 198 N ASP A 17 -8.321 2.774 0.457 1.00 0.00 N ATOM 199 CA ASP A 17 -9.129 2.341 1.590 1.00 0.00 C ATOM 200 C ASP A 17 -10.022 3.474 2.086 1.00 0.00 C ATOM 201 O ASP A 17 -11.233 3.305 2.237 1.00 0.00 O ATOM 202 CB ASP A 17 -8.231 1.849 2.726 1.00 0.00 C ATOM 203 CG ASP A 17 -7.936 0.365 2.630 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.898 -0.432 2.620 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.744 0.000 2.563 1.00 0.00 O ATOM 0 H ASP A 17 -7.314 2.730 0.615 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.765 1.520 1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.293 2.405 2.710 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.711 2.060 3.682 1.00 0.00 H new ATOM 210 N CYS A 18 -9.417 4.630 2.339 1.00 0.00 N ATOM 211 CA CYS A 18 -10.156 5.791 2.820 1.00 0.00 C ATOM 212 C CYS A 18 -10.294 6.840 1.721 1.00 0.00 C ATOM 213 O CYS A 18 -11.377 7.381 1.497 1.00 0.00 O ATOM 214 CB CYS A 18 -9.455 6.400 4.036 1.00 0.00 C ATOM 215 SG CYS A 18 -7.696 6.786 3.764 1.00 0.00 S ATOM 0 H CYS A 18 -8.416 4.787 2.219 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.153 5.461 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.976 7.313 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.539 5.708 4.874 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.146 5.836 3.068 1.00 0.00 H new ATOM 220 N GLY A 19 -9.190 7.123 1.037 1.00 0.00 N ATOM 221 CA GLY A 19 -9.209 8.106 -0.031 1.00 0.00 C ATOM 222 C GLY A 19 -8.465 9.375 0.336 1.00 0.00 C ATOM 223 O GLY A 19 -8.952 10.480 0.097 1.00 0.00 O ATOM 0 H GLY A 19 -8.282 6.689 1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.763 7.673 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.242 8.352 -0.276 1.00 0.00 H new ATOM 227 N LYS A 20 -7.283 9.218 0.922 1.00 0.00 N ATOM 228 CA LYS A 20 -6.470 10.359 1.324 1.00 0.00 C ATOM 229 C LYS A 20 -5.362 10.622 0.309 1.00 0.00 C ATOM 230 O LYS A 20 -5.275 9.951 -0.719 1.00 0.00 O ATOM 231 CB LYS A 20 -5.862 10.117 2.707 1.00 0.00 C ATOM 232 CG LYS A 20 -6.728 10.622 3.849 1.00 0.00 C ATOM 233 CD LYS A 20 -6.093 10.336 5.199 1.00 0.00 C ATOM 234 CE LYS A 20 -5.187 11.475 5.642 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.300 11.073 6.768 1.00 0.00 N ATOM 0 H LYS A 20 -6.866 8.310 1.129 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.116 11.236 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.690 9.049 2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.888 10.605 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.886 11.695 3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.709 10.149 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.874 10.180 5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.517 9.412 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.578 11.803 4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.796 12.326 5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.699 11.877 7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.880 10.784 7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.700 10.277 6.470 1.00 0.00 H new ATOM 249 N PHE A 21 -4.515 11.603 0.606 1.00 0.00 N ATOM 250 CA PHE A 21 -3.411 11.954 -0.281 1.00 0.00 C ATOM 251 C PHE A 21 -2.131 12.194 0.514 1.00 0.00 C ATOM 252 O PHE A 21 -2.174 12.594 1.677 1.00 0.00 O ATOM 253 CB PHE A 21 -3.761 13.201 -1.096 1.00 0.00 C ATOM 254 CG PHE A 21 -2.779 13.494 -2.194 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.855 12.825 -3.405 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.780 14.437 -2.015 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.953 13.092 -4.418 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.876 14.709 -3.025 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.962 14.035 -4.227 1.00 0.00 C ATOM 0 H PHE A 21 -4.572 12.168 1.453 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.244 11.119 -0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.753 13.075 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.813 14.060 -0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.628 12.086 -3.559 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.707 14.966 -1.076 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.023 12.564 -5.357 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.103 15.448 -2.874 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.256 14.245 -5.017 1.00 0.00 H new ATOM 269 N PHE A 22 -0.991 11.945 -0.123 1.00 0.00 N ATOM 270 CA PHE A 22 0.302 12.132 0.523 1.00 0.00 C ATOM 271 C PHE A 22 1.363 12.546 -0.492 1.00 0.00 C ATOM 272 O PHE A 22 1.138 12.488 -1.702 1.00 0.00 O ATOM 273 CB PHE A 22 0.733 10.846 1.232 1.00 0.00 C ATOM 274 CG PHE A 22 -0.286 10.329 2.207 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.514 9.865 1.765 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.016 10.307 3.566 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.454 9.390 2.660 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.951 9.832 4.466 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.172 9.372 4.012 1.00 0.00 C ATOM 0 H PHE A 22 -0.937 11.613 -1.086 1.00 0.00 H new ATOM 0 HA PHE A 22 0.199 12.928 1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.932 10.078 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.669 11.028 1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.740 9.874 0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.937 10.666 3.926 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.409 9.033 2.302 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.728 9.820 5.523 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.904 8.999 4.713 1.00 0.00 H new ATOM 289 N LEU A 23 2.521 12.964 0.008 1.00 0.00 N ATOM 290 CA LEU A 23 3.618 13.389 -0.855 1.00 0.00 C ATOM 291 C LEU A 23 4.858 12.532 -0.621 1.00 0.00 C ATOM 292 O LEU A 23 5.576 12.194 -1.561 1.00 0.00 O ATOM 293 CB LEU A 23 3.948 14.862 -0.606 1.00 0.00 C ATOM 294 CG LEU A 23 2.941 15.876 -1.149 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.925 15.851 -2.669 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.551 15.598 -0.594 1.00 0.00 C ATOM 0 H LEU A 23 2.724 13.018 1.006 1.00 0.00 H new ATOM 0 HA LEU A 23 3.302 13.264 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.044 15.015 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.922 15.075 -1.047 1.00 0.00 H new ATOM 0 HG LEU A 23 3.247 16.871 -0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.202 16.579 -3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.916 16.100 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.645 14.856 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.848 16.330 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.236 14.596 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.573 15.669 0.493 1.00 0.00 H new ATOM 308 N GLN A 24 5.100 12.182 0.638 1.00 0.00 N ATOM 309 CA GLN A 24 6.252 11.363 0.995 1.00 0.00 C ATOM 310 C GLN A 24 5.865 9.890 1.087 1.00 0.00 C ATOM 311 O GLN A 24 5.117 9.490 1.978 1.00 0.00 O ATOM 312 CB GLN A 24 6.846 11.831 2.325 1.00 0.00 C ATOM 313 CG GLN A 24 7.040 13.336 2.408 1.00 0.00 C ATOM 314 CD GLN A 24 8.199 13.726 3.304 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.299 13.183 3.188 1.00 0.00 O ATOM 316 NE2 GLN A 24 7.960 14.672 4.204 1.00 0.00 N ATOM 0 H GLN A 24 4.514 12.453 1.428 1.00 0.00 H new ATOM 0 HA GLN A 24 7.002 11.475 0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.193 11.512 3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.807 11.340 2.477 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.210 13.732 1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.126 13.796 2.782 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.034 15.095 4.266 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.702 14.976 4.834 1.00 0.00 H new ATOM 325 N ALA A 25 6.380 9.089 0.160 1.00 0.00 N ATOM 326 CA ALA A 25 6.090 7.661 0.138 1.00 0.00 C ATOM 327 C ALA A 25 5.937 7.110 1.551 1.00 0.00 C ATOM 328 O ALA A 25 4.887 6.577 1.910 1.00 0.00 O ATOM 329 CB ALA A 25 7.184 6.911 -0.608 1.00 0.00 C ATOM 0 H ALA A 25 7.000 9.405 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 25 5.145 7.516 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.954 5.846 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.243 7.278 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.140 7.072 -0.110 1.00 0.00 H new ATOM 335 N SER A 26 6.991 7.241 2.350 1.00 0.00 N ATOM 336 CA SER A 26 6.975 6.752 3.723 1.00 0.00 C ATOM 337 C SER A 26 5.663 7.112 4.413 1.00 0.00 C ATOM 338 O SER A 26 4.934 6.237 4.880 1.00 0.00 O ATOM 339 CB SER A 26 8.153 7.334 4.508 1.00 0.00 C ATOM 340 OG SER A 26 8.170 8.749 4.428 1.00 0.00 O ATOM 0 H SER A 26 7.867 7.682 2.070 1.00 0.00 H new ATOM 0 HA SER A 26 7.066 5.666 3.697 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.086 7.026 5.552 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.088 6.933 4.117 1.00 0.00 H new ATOM 0 HG SER A 26 8.931 9.096 4.939 1.00 0.00 H new ATOM 346 N ASN A 27 5.369 8.407 4.473 1.00 0.00 N ATOM 347 CA ASN A 27 4.144 8.884 5.106 1.00 0.00 C ATOM 348 C ASN A 27 2.922 8.180 4.524 1.00 0.00 C ATOM 349 O ASN A 27 1.921 7.980 5.213 1.00 0.00 O ATOM 350 CB ASN A 27 4.009 10.397 4.927 1.00 0.00 C ATOM 351 CG ASN A 27 5.167 11.158 5.545 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.283 10.647 5.634 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.904 12.386 5.976 1.00 0.00 N ATOM 0 H ASN A 27 5.962 9.144 4.091 1.00 0.00 H new ATOM 0 HA ASN A 27 4.201 8.655 6.170 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.950 10.631 3.864 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.075 10.732 5.379 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.643 12.946 6.401 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.963 12.769 5.882 1.00 0.00 H new ATOM 360 N PHE A 28 3.010 7.808 3.252 1.00 0.00 N ATOM 361 CA PHE A 28 1.911 7.127 2.577 1.00 0.00 C ATOM 362 C PHE A 28 1.868 5.650 2.960 1.00 0.00 C ATOM 363 O PHE A 28 0.800 5.041 3.004 1.00 0.00 O ATOM 364 CB PHE A 28 2.051 7.268 1.060 1.00 0.00 C ATOM 365 CG PHE A 28 1.149 6.349 0.286 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.129 6.749 -0.070 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.579 5.085 -0.084 1.00 0.00 C ATOM 368 CE1 PHE A 28 -0.961 5.905 -0.781 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.751 4.237 -0.795 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.520 4.648 -1.145 1.00 0.00 C ATOM 0 H PHE A 28 3.831 7.966 2.667 1.00 0.00 H new ATOM 0 HA PHE A 28 0.978 7.593 2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.835 8.298 0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.085 7.070 0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.479 7.731 0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.572 4.759 0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.955 6.228 -1.052 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.098 3.254 -1.077 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.168 3.988 -1.702 1.00 0.00 H new ATOM 380 N ILE A 29 3.038 5.083 3.235 1.00 0.00 N ATOM 381 CA ILE A 29 3.135 3.679 3.615 1.00 0.00 C ATOM 382 C ILE A 29 2.630 3.458 5.036 1.00 0.00 C ATOM 383 O ILE A 29 1.817 2.568 5.285 1.00 0.00 O ATOM 384 CB ILE A 29 4.583 3.166 3.511 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.111 3.348 2.086 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.659 1.705 3.928 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.573 2.993 1.933 1.00 0.00 C ATOM 0 H ILE A 29 3.931 5.574 3.202 1.00 0.00 H new ATOM 0 HA ILE A 29 2.510 3.120 2.919 1.00 0.00 H new ATOM 0 HB ILE A 29 5.209 3.749 4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.523 2.730 1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.963 4.384 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.689 1.357 3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.320 1.603 4.959 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.023 1.107 3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.878 3.146 0.898 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.172 3.628 2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.724 1.948 2.205 1.00 0.00 H new ATOM 399 N GLN A 30 3.116 4.275 5.965 1.00 0.00 N ATOM 400 CA GLN A 30 2.712 4.169 7.362 1.00 0.00 C ATOM 401 C GLN A 30 1.230 4.487 7.526 1.00 0.00 C ATOM 402 O GLN A 30 0.676 4.369 8.620 1.00 0.00 O ATOM 403 CB GLN A 30 3.548 5.113 8.229 1.00 0.00 C ATOM 404 CG GLN A 30 5.026 5.114 7.877 1.00 0.00 C ATOM 405 CD GLN A 30 5.896 5.624 9.009 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.124 6.827 9.138 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.386 4.710 9.838 1.00 0.00 N ATOM 0 H GLN A 30 3.790 5.017 5.776 1.00 0.00 H new ATOM 0 HA GLN A 30 2.882 3.142 7.687 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.158 6.126 8.128 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.432 4.830 9.275 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.334 4.102 7.615 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.185 5.734 6.994 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.171 3.723 9.694 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.977 4.995 10.619 1.00 0.00 H new ATOM 416 N HIS A 31 0.592 4.891 6.433 1.00 0.00 N ATOM 417 CA HIS A 31 -0.828 5.226 6.456 1.00 0.00 C ATOM 418 C HIS A 31 -1.672 4.046 5.983 1.00 0.00 C ATOM 419 O HIS A 31 -2.766 3.808 6.496 1.00 0.00 O ATOM 420 CB HIS A 31 -1.100 6.447 5.576 1.00 0.00 C ATOM 421 CG HIS A 31 -2.514 6.532 5.090 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.536 7.074 5.840 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.073 6.142 3.921 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.663 7.012 5.154 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.410 6.450 3.986 1.00 0.00 N ATOM 0 H HIS A 31 1.035 4.995 5.520 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.104 5.459 7.484 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.863 7.350 6.139 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.430 6.422 4.717 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.437 7.462 6.778 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.563 5.675 3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.628 7.362 5.491 1.00 0.00 H new ATOM 433 N ARG A 32 -1.157 3.311 5.003 1.00 0.00 N ATOM 434 CA ARG A 32 -1.865 2.158 4.461 1.00 0.00 C ATOM 435 C ARG A 32 -1.943 1.034 5.490 1.00 0.00 C ATOM 436 O ARG A 32 -2.685 0.068 5.314 1.00 0.00 O ATOM 437 CB ARG A 32 -1.169 1.655 3.194 1.00 0.00 C ATOM 438 CG ARG A 32 -1.107 2.690 2.082 1.00 0.00 C ATOM 439 CD ARG A 32 -2.406 2.741 1.295 1.00 0.00 C ATOM 440 NE ARG A 32 -2.680 1.481 0.608 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.398 0.497 1.137 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.912 0.625 2.352 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.603 -0.619 0.449 1.00 0.00 N ATOM 0 H ARG A 32 -0.252 3.493 4.568 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.879 2.471 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.155 1.343 3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.693 0.772 2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.900 3.672 2.508 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.282 2.454 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.230 2.972 1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.356 3.549 0.565 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.299 1.350 -0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.757 1.481 2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.463 -0.133 2.755 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.209 -0.721 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.154 -1.375 0.855 1.00 0.00 H new ATOM 457 N ARG A 33 -1.172 1.168 6.565 1.00 0.00 N ATOM 458 CA ARG A 33 -1.153 0.164 7.621 1.00 0.00 C ATOM 459 C ARG A 33 -2.423 0.238 8.464 1.00 0.00 C ATOM 460 O ARG A 33 -3.027 -0.787 8.784 1.00 0.00 O ATOM 461 CB ARG A 33 0.075 0.355 8.513 1.00 0.00 C ATOM 462 CG ARG A 33 1.120 1.286 7.920 1.00 0.00 C ATOM 463 CD ARG A 33 2.516 0.945 8.416 1.00 0.00 C ATOM 464 NE ARG A 33 2.872 1.702 9.614 1.00 0.00 N ATOM 465 CZ ARG A 33 2.527 1.337 10.843 1.00 0.00 C ATOM 466 NH1 ARG A 33 1.822 0.231 11.037 1.00 0.00 N ATOM 467 NH2 ARG A 33 2.888 2.078 11.883 1.00 0.00 N ATOM 0 H ARG A 33 -0.553 1.962 6.727 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.105 -0.819 7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.245 0.749 9.478 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.531 -0.617 8.701 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.093 1.219 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.881 2.317 8.182 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.574 -0.122 8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.241 1.151 7.628 1.00 0.00 H new ATOM 0 HE ARG A 33 3.415 2.558 9.500 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.543 -0.342 10.241 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.559 -0.047 11.982 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.431 2.929 11.739 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.622 1.796 12.827 1.00 0.00 H new ATOM 481 N ILE A 34 -2.822 1.454 8.819 1.00 0.00 N ATOM 482 CA ILE A 34 -4.019 1.661 9.624 1.00 0.00 C ATOM 483 C ILE A 34 -5.152 0.747 9.168 1.00 0.00 C ATOM 484 O ILE A 34 -5.934 0.256 9.983 1.00 0.00 O ATOM 485 CB ILE A 34 -4.497 3.123 9.558 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.331 3.353 8.296 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.308 4.071 9.593 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.908 4.748 8.199 1.00 0.00 C ATOM 0 H ILE A 34 -2.333 2.312 8.562 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.752 1.421 10.653 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.123 3.325 10.427 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.710 3.164 7.420 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.146 2.629 8.272 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.662 5.101 9.546 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.750 3.921 10.518 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.658 3.871 8.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.487 4.839 7.280 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.556 4.934 9.056 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.098 5.477 8.191 1.00 0.00 H new ATOM 500 N HIS A 35 -5.233 0.520 7.861 1.00 0.00 N ATOM 501 CA HIS A 35 -6.268 -0.338 7.296 1.00 0.00 C ATOM 502 C HIS A 35 -5.918 -1.810 7.487 1.00 0.00 C ATOM 503 O HIS A 35 -6.801 -2.658 7.621 1.00 0.00 O ATOM 504 CB HIS A 35 -6.456 -0.035 5.809 1.00 0.00 C ATOM 505 CG HIS A 35 -6.565 1.428 5.505 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.629 2.204 5.913 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.734 2.256 4.829 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.449 3.446 5.500 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.306 3.504 4.841 1.00 0.00 N ATOM 0 H HIS A 35 -4.594 0.918 7.173 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.201 -0.134 7.821 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.616 -0.452 5.253 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.355 -0.539 5.455 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.430 1.871 6.450 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.796 1.985 4.367 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.122 4.273 5.672 1.00 0.00 H new