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 15 CYS SG : rot 166:sc= 0.118! USER MOD Set 1.2: A 18 CYS SG : rot -30:sc= 0.84 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -5.97! K(o=-9.3!,f=-14) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.28 X(o=-9.3,f=-9.7!) 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 K(o=0,f=-2.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0036 USER MOD Single : A 27 ASN : amide:sc= -0.944 K(o=-0.94,f=-5.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.731 10.425 -3.493 1.00 0.00 N ATOM 137 CA HIS A 13 0.252 9.057 -3.337 1.00 0.00 C ATOM 138 C HIS A 13 -1.052 9.025 -2.545 1.00 0.00 C ATOM 139 O HIS A 13 -1.054 9.200 -1.326 1.00 0.00 O ATOM 140 CB HIS A 13 1.308 8.201 -2.637 1.00 0.00 C ATOM 141 CG HIS A 13 2.637 8.206 -3.328 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.022 7.235 -4.227 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.673 9.074 -3.247 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.238 7.504 -4.669 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.655 8.615 -4.090 1.00 0.00 N ATOM 0 HA HIS A 13 0.064 8.649 -4.330 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.437 8.561 -1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.946 7.175 -2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.719 9.962 -2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.796 6.915 -5.382 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.560 9.060 -4.244 1.00 0.00 H new ATOM 153 N ARG A 14 -2.159 8.802 -3.245 1.00 0.00 N ATOM 154 CA ARG A 14 -3.469 8.750 -2.608 1.00 0.00 C ATOM 155 C ARG A 14 -3.795 7.331 -2.150 1.00 0.00 C ATOM 156 O ARG A 14 -3.515 6.360 -2.854 1.00 0.00 O ATOM 157 CB ARG A 14 -4.549 9.246 -3.571 1.00 0.00 C ATOM 158 CG ARG A 14 -5.964 9.049 -3.054 1.00 0.00 C ATOM 159 CD ARG A 14 -6.962 8.924 -4.194 1.00 0.00 C ATOM 160 NE ARG A 14 -8.090 8.066 -3.843 1.00 0.00 N ATOM 161 CZ ARG A 14 -9.166 8.496 -3.193 1.00 0.00 C ATOM 162 NH1 ARG A 14 -9.259 9.766 -2.825 1.00 0.00 N ATOM 163 NH2 ARG A 14 -10.152 7.654 -2.909 1.00 0.00 N ATOM 0 H ARG A 14 -2.175 8.654 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.445 9.400 -1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.388 10.306 -3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.443 8.724 -4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.004 8.153 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.240 9.890 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.330 9.914 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.459 8.520 -5.073 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.050 7.083 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.503 10.416 -3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.086 10.093 -2.326 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.084 6.676 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.978 7.985 -2.410 1.00 0.00 H new ATOM 177 N CYS A 15 -4.386 7.218 -0.966 1.00 0.00 N ATOM 178 CA CYS A 15 -4.749 5.919 -0.412 1.00 0.00 C ATOM 179 C CYS A 15 -5.926 5.314 -1.171 1.00 0.00 C ATOM 180 O CYS A 15 -6.652 6.017 -1.875 1.00 0.00 O ATOM 181 CB CYS A 15 -5.100 6.053 1.071 1.00 0.00 C ATOM 182 SG CYS A 15 -5.845 4.558 1.797 1.00 0.00 S ATOM 0 H CYS A 15 -4.624 8.011 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.891 5.255 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.196 6.302 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.790 6.887 1.196 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.823 4.648 3.094 1.00 0.00 H new ATOM 187 N SER A 16 -6.109 4.006 -1.023 1.00 0.00 N ATOM 188 CA SER A 16 -7.196 3.305 -1.697 1.00 0.00 C ATOM 189 C SER A 16 -8.321 2.978 -0.720 1.00 0.00 C ATOM 190 O SER A 16 -9.499 3.024 -1.074 1.00 0.00 O ATOM 191 CB SER A 16 -6.678 2.019 -2.344 1.00 0.00 C ATOM 192 OG SER A 16 -5.710 2.303 -3.340 1.00 0.00 O ATOM 0 H SER A 16 -5.519 3.410 -0.442 1.00 0.00 H new ATOM 0 HA SER A 16 -7.591 3.961 -2.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.241 1.375 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.509 1.470 -2.786 1.00 0.00 H new ATOM 0 HG SER A 16 -5.393 1.465 -3.737 1.00 0.00 H new ATOM 198 N ASP A 17 -7.948 2.648 0.512 1.00 0.00 N ATOM 199 CA ASP A 17 -8.924 2.314 1.542 1.00 0.00 C ATOM 200 C ASP A 17 -9.867 3.486 1.798 1.00 0.00 C ATOM 201 O ASP A 17 -11.084 3.359 1.662 1.00 0.00 O ATOM 202 CB ASP A 17 -8.215 1.921 2.839 1.00 0.00 C ATOM 203 CG ASP A 17 -7.918 0.436 2.910 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.879 -0.360 2.961 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.724 0.069 2.913 1.00 0.00 O ATOM 0 H ASP A 17 -6.977 2.605 0.821 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.513 1.468 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.283 2.479 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.835 2.206 3.689 1.00 0.00 H new ATOM 210 N CYS A 18 -9.296 4.626 2.171 1.00 0.00 N ATOM 211 CA CYS A 18 -10.084 5.821 2.448 1.00 0.00 C ATOM 212 C CYS A 18 -10.041 6.787 1.268 1.00 0.00 C ATOM 213 O CYS A 18 -11.069 7.314 0.845 1.00 0.00 O ATOM 214 CB CYS A 18 -9.568 6.517 3.710 1.00 0.00 C ATOM 215 SG CYS A 18 -7.780 6.868 3.686 1.00 0.00 S ATOM 0 H CYS A 18 -8.290 4.748 2.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.118 5.515 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.110 7.453 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.794 5.893 4.575 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.171 5.968 2.973 1.00 0.00 H new ATOM 220 N GLY A 19 -8.842 7.014 0.739 1.00 0.00 N ATOM 221 CA GLY A 19 -8.687 7.916 -0.387 1.00 0.00 C ATOM 222 C GLY A 19 -7.854 9.135 -0.044 1.00 0.00 C ATOM 223 O GLY A 19 -7.799 10.095 -0.813 1.00 0.00 O ATOM 0 H GLY A 19 -7.976 6.589 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.220 7.382 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.671 8.237 -0.729 1.00 0.00 H new ATOM 227 N LYS A 20 -7.206 9.099 1.115 1.00 0.00 N ATOM 228 CA LYS A 20 -6.372 10.209 1.560 1.00 0.00 C ATOM 229 C LYS A 20 -5.291 10.525 0.531 1.00 0.00 C ATOM 230 O LYS A 20 -5.197 9.868 -0.506 1.00 0.00 O ATOM 231 CB LYS A 20 -5.726 9.880 2.908 1.00 0.00 C ATOM 232 CG LYS A 20 -6.543 10.342 4.103 1.00 0.00 C ATOM 233 CD LYS A 20 -5.732 10.288 5.387 1.00 0.00 C ATOM 234 CE LYS A 20 -4.903 11.549 5.576 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.608 11.809 7.012 1.00 0.00 N ATOM 0 H LYS A 20 -7.242 8.313 1.764 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.009 11.086 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.576 8.803 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.740 10.343 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.892 11.361 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.428 9.714 4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.402 10.161 6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.075 9.419 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.968 11.455 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.437 12.401 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.041 12.677 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.500 11.924 7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.076 11.008 7.408 1.00 0.00 H new ATOM 249 N PHE A 21 -4.478 11.534 0.825 1.00 0.00 N ATOM 250 CA PHE A 21 -3.404 11.937 -0.076 1.00 0.00 C ATOM 251 C PHE A 21 -2.113 12.190 0.697 1.00 0.00 C ATOM 252 O PHE A 21 -2.141 12.560 1.871 1.00 0.00 O ATOM 253 CB PHE A 21 -3.803 13.194 -0.850 1.00 0.00 C ATOM 254 CG PHE A 21 -2.848 13.547 -1.955 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.935 12.924 -3.189 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.862 14.500 -1.758 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.058 13.246 -4.208 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.982 14.827 -2.772 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.080 14.198 -3.999 1.00 0.00 C ATOM 0 H PHE A 21 -4.542 12.087 1.679 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.231 11.125 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.798 13.050 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.869 14.032 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.697 12.178 -3.357 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.780 14.993 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.138 12.754 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.219 15.573 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.393 14.451 -4.793 1.00 0.00 H new ATOM 269 N PHE A 22 -0.981 11.988 0.030 1.00 0.00 N ATOM 270 CA PHE A 22 0.321 12.193 0.654 1.00 0.00 C ATOM 271 C PHE A 22 1.351 12.648 -0.375 1.00 0.00 C ATOM 272 O PHE A 22 1.074 12.682 -1.575 1.00 0.00 O ATOM 273 CB PHE A 22 0.794 10.905 1.331 1.00 0.00 C ATOM 274 CG PHE A 22 -0.162 10.386 2.368 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.396 9.876 1.997 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.174 10.409 3.711 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.277 9.399 2.949 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.703 9.933 4.668 1.00 0.00 C ATOM 279 CZ PHE A 22 -1.930 9.427 4.286 1.00 0.00 C ATOM 0 H PHE A 22 -0.939 11.683 -0.942 1.00 0.00 H new ATOM 0 HA PHE A 22 0.216 12.974 1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.944 10.138 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.762 11.084 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.672 9.851 0.953 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.132 10.803 4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.236 9.005 2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.429 9.957 5.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.617 9.054 5.031 1.00 0.00 H new ATOM 289 N LEU A 23 2.541 12.996 0.102 1.00 0.00 N ATOM 290 CA LEU A 23 3.614 13.450 -0.776 1.00 0.00 C ATOM 291 C LEU A 23 4.847 12.563 -0.633 1.00 0.00 C ATOM 292 O LEU A 23 5.566 12.322 -1.602 1.00 0.00 O ATOM 293 CB LEU A 23 3.978 14.902 -0.461 1.00 0.00 C ATOM 294 CG LEU A 23 2.964 15.959 -0.900 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.831 15.973 -2.415 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.613 15.705 -0.246 1.00 0.00 C ATOM 0 H LEU A 23 2.787 12.973 1.092 1.00 0.00 H new ATOM 0 HA LEU A 23 3.260 13.385 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.125 14.993 0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.934 15.126 -0.934 1.00 0.00 H new ATOM 0 HG LEU A 23 3.323 16.937 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.105 16.731 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.798 16.203 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.494 14.995 -2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.903 16.466 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.247 14.721 -0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.720 15.746 0.838 1.00 0.00 H new ATOM 308 N GLN A 24 5.082 12.077 0.582 1.00 0.00 N ATOM 309 CA GLN A 24 6.227 11.215 0.851 1.00 0.00 C ATOM 310 C GLN A 24 5.798 9.755 0.946 1.00 0.00 C ATOM 311 O GLN A 24 5.026 9.380 1.828 1.00 0.00 O ATOM 312 CB GLN A 24 6.919 11.640 2.147 1.00 0.00 C ATOM 313 CG GLN A 24 7.319 13.107 2.170 1.00 0.00 C ATOM 314 CD GLN A 24 8.659 13.358 1.509 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.033 12.671 0.557 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.392 14.345 2.010 1.00 0.00 N ATOM 0 H GLN A 24 4.495 12.265 1.395 1.00 0.00 H new ATOM 0 HA GLN A 24 6.928 11.316 0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.254 11.440 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.809 11.027 2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.553 13.696 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.358 13.453 3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.044 14.889 2.799 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.303 14.559 1.605 1.00 0.00 H new ATOM 325 N ALA A 25 6.303 8.934 0.030 1.00 0.00 N ATOM 326 CA ALA A 25 5.973 7.514 0.012 1.00 0.00 C ATOM 327 C ALA A 25 5.848 6.961 1.427 1.00 0.00 C ATOM 328 O ALA A 25 4.784 6.490 1.828 1.00 0.00 O ATOM 329 CB ALA A 25 7.024 6.739 -0.769 1.00 0.00 C ATOM 0 H ALA A 25 6.942 9.228 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 25 5.008 7.396 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.766 5.680 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.062 7.109 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.998 6.872 -0.299 1.00 0.00 H new ATOM 335 N SER A 26 6.941 7.022 2.180 1.00 0.00 N ATOM 336 CA SER A 26 6.955 6.522 3.550 1.00 0.00 C ATOM 337 C SER A 26 5.671 6.905 4.280 1.00 0.00 C ATOM 338 O SER A 26 4.950 6.044 4.783 1.00 0.00 O ATOM 339 CB SER A 26 8.167 7.073 4.304 1.00 0.00 C ATOM 340 OG SER A 26 9.362 6.858 3.574 1.00 0.00 O ATOM 0 H SER A 26 7.829 7.413 1.865 1.00 0.00 H new ATOM 0 HA SER A 26 7.022 5.435 3.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.034 8.140 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.242 6.593 5.280 1.00 0.00 H new ATOM 0 HG SER A 26 10.122 7.220 4.076 1.00 0.00 H new ATOM 346 N ASN A 27 5.392 8.203 4.333 1.00 0.00 N ATOM 347 CA ASN A 27 4.196 8.701 5.002 1.00 0.00 C ATOM 348 C ASN A 27 2.946 8.007 4.469 1.00 0.00 C ATOM 349 O ASN A 27 1.995 7.761 5.211 1.00 0.00 O ATOM 350 CB ASN A 27 4.073 10.214 4.813 1.00 0.00 C ATOM 351 CG ASN A 27 5.236 10.970 5.426 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.397 10.701 5.117 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.929 11.921 6.300 1.00 0.00 N ATOM 0 H ASN A 27 5.978 8.929 3.921 1.00 0.00 H new ATOM 0 HA ASN A 27 4.287 8.481 6.066 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.016 10.441 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.142 10.559 5.262 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.670 12.463 6.745 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.952 12.110 6.526 1.00 0.00 H new ATOM 360 N PHE A 28 2.955 7.694 3.177 1.00 0.00 N ATOM 361 CA PHE A 28 1.823 7.029 2.544 1.00 0.00 C ATOM 362 C PHE A 28 1.760 5.559 2.947 1.00 0.00 C ATOM 363 O PHE A 28 0.681 4.969 3.016 1.00 0.00 O ATOM 364 CB PHE A 28 1.921 7.148 1.021 1.00 0.00 C ATOM 365 CG PHE A 28 0.985 6.231 0.287 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.294 6.646 -0.046 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.385 4.953 -0.071 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.157 5.803 -0.721 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.527 4.106 -0.747 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.746 4.533 -1.073 1.00 0.00 C ATOM 0 H PHE A 28 3.734 7.890 2.549 1.00 0.00 H new ATOM 0 HA PHE A 28 0.910 7.519 2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.711 8.177 0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.944 6.933 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.621 7.639 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.379 4.615 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.152 6.138 -0.973 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.851 3.113 -1.020 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.418 3.874 -1.602 1.00 0.00 H new ATOM 380 N ILE A 29 2.923 4.974 3.213 1.00 0.00 N ATOM 381 CA ILE A 29 3.001 3.574 3.610 1.00 0.00 C ATOM 382 C ILE A 29 2.521 3.382 5.045 1.00 0.00 C ATOM 383 O ILE A 29 1.708 2.501 5.325 1.00 0.00 O ATOM 384 CB ILE A 29 4.437 3.032 3.484 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.948 3.209 2.053 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.488 1.567 3.893 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.394 2.802 1.873 1.00 0.00 C ATOM 0 H ILE A 29 3.824 5.448 3.161 1.00 0.00 H new ATOM 0 HA ILE A 29 2.351 3.018 2.934 1.00 0.00 H new ATOM 0 HB ILE A 29 5.084 3.599 4.154 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.327 2.620 1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.834 4.253 1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.509 1.198 3.799 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.160 1.466 4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.831 0.986 3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.688 2.954 0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.026 3.408 2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.511 1.750 2.133 1.00 0.00 H new ATOM 399 N GLN A 30 3.028 4.214 5.949 1.00 0.00 N ATOM 400 CA GLN A 30 2.650 4.136 7.355 1.00 0.00 C ATOM 401 C GLN A 30 1.177 4.487 7.543 1.00 0.00 C ATOM 402 O GLN A 30 0.648 4.413 8.652 1.00 0.00 O ATOM 403 CB GLN A 30 3.521 5.075 8.192 1.00 0.00 C ATOM 404 CG GLN A 30 4.992 5.039 7.813 1.00 0.00 C ATOM 405 CD GLN A 30 5.893 5.548 8.921 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.942 4.973 10.009 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.612 6.631 8.650 1.00 0.00 N ATOM 0 H GLN A 30 3.701 4.949 5.733 1.00 0.00 H new ATOM 0 HA GLN A 30 2.806 3.111 7.691 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.151 6.094 8.082 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.419 4.810 9.244 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.274 4.016 7.562 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.147 5.641 6.918 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.540 7.075 7.735 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.236 7.019 9.357 1.00 0.00 H new ATOM 416 N HIS A 31 0.521 4.868 6.452 1.00 0.00 N ATOM 417 CA HIS A 31 -0.891 5.230 6.496 1.00 0.00 C ATOM 418 C HIS A 31 -1.766 4.061 6.053 1.00 0.00 C ATOM 419 O HIS A 31 -2.845 3.838 6.602 1.00 0.00 O ATOM 420 CB HIS A 31 -1.156 6.446 5.608 1.00 0.00 C ATOM 421 CG HIS A 31 -2.582 6.564 5.164 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.561 7.164 5.928 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.191 6.156 4.026 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.711 7.118 5.280 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.514 6.512 4.123 1.00 0.00 N ATOM 0 H HIS A 31 0.945 4.934 5.526 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.144 5.480 7.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.877 7.349 6.150 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.514 6.391 4.729 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.419 7.578 6.849 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.724 5.646 3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.653 7.509 5.636 1.00 0.00 H new ATOM 433 N ARG A 32 -1.293 3.319 5.057 1.00 0.00 N ATOM 434 CA ARG A 32 -2.033 2.175 4.539 1.00 0.00 C ATOM 435 C ARG A 32 -2.121 1.066 5.584 1.00 0.00 C ATOM 436 O ARG A 32 -2.870 0.103 5.420 1.00 0.00 O ATOM 437 CB ARG A 32 -1.367 1.642 3.269 1.00 0.00 C ATOM 438 CG ARG A 32 -1.330 2.649 2.132 1.00 0.00 C ATOM 439 CD ARG A 32 -2.602 2.598 1.301 1.00 0.00 C ATOM 440 NE ARG A 32 -2.750 1.323 0.605 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.924 0.810 0.252 1.00 0.00 C ATOM 442 NH1 ARG A 32 -5.045 1.461 0.529 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.977 -0.356 -0.378 1.00 0.00 N ATOM 0 H ARG A 32 -0.401 3.490 4.593 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.043 2.506 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.348 1.335 3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.899 0.751 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.199 3.652 2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.469 2.448 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.464 2.760 1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.592 3.409 0.573 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.906 0.797 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.008 2.358 1.014 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.945 1.065 0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.116 -0.860 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.879 -0.749 -0.649 1.00 0.00 H new ATOM 457 N ARG A 33 -1.352 1.210 6.658 1.00 0.00 N ATOM 458 CA ARG A 33 -1.341 0.220 7.728 1.00 0.00 C ATOM 459 C ARG A 33 -2.601 0.331 8.583 1.00 0.00 C ATOM 460 O ARG A 33 -3.243 -0.674 8.891 1.00 0.00 O ATOM 461 CB ARG A 33 -0.100 0.399 8.605 1.00 0.00 C ATOM 462 CG ARG A 33 0.953 1.307 7.992 1.00 0.00 C ATOM 463 CD ARG A 33 2.351 0.933 8.458 1.00 0.00 C ATOM 464 NE ARG A 33 2.750 1.682 9.647 1.00 0.00 N ATOM 465 CZ ARG A 33 3.761 1.328 10.432 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.472 0.243 10.156 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.064 2.060 11.497 1.00 0.00 N ATOM 0 H ARG A 33 -0.728 2.003 6.810 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.316 -0.770 7.273 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.403 0.807 9.569 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.343 -0.578 8.797 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.902 1.243 6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.743 2.342 8.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.388 -0.135 8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.063 1.121 7.655 1.00 0.00 H new ATOM 0 HE ARG A 33 2.224 2.522 9.887 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.243 -0.323 9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.248 -0.026 10.761 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.520 2.895 11.713 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.841 1.787 12.099 1.00 0.00 H new ATOM 481 N ILE A 34 -2.946 1.556 8.962 1.00 0.00 N ATOM 482 CA ILE A 34 -4.128 1.797 9.780 1.00 0.00 C ATOM 483 C ILE A 34 -5.279 0.886 9.366 1.00 0.00 C ATOM 484 O ILE A 34 -6.008 0.365 10.210 1.00 0.00 O ATOM 485 CB ILE A 34 -4.590 3.263 9.685 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.422 3.478 8.419 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.389 4.198 9.701 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.987 4.876 8.297 1.00 0.00 C ATOM 0 H ILE A 34 -2.424 2.397 8.716 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.847 1.579 10.810 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.214 3.489 10.550 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.803 3.268 7.547 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.243 2.761 8.407 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.731 5.231 9.633 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.833 4.060 10.628 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.742 3.974 8.853 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.565 4.956 7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.633 5.083 9.150 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.171 5.598 8.276 1.00 0.00 H new ATOM 500 N HIS A 35 -5.435 0.696 8.059 1.00 0.00 N ATOM 501 CA HIS A 35 -6.496 -0.155 7.532 1.00 0.00 C ATOM 502 C HIS A 35 -6.161 -1.630 7.735 1.00 0.00 C ATOM 503 O HIS A 35 -7.049 -2.455 7.949 1.00 0.00 O ATOM 504 CB HIS A 35 -6.715 0.130 6.046 1.00 0.00 C ATOM 505 CG HIS A 35 -6.815 1.589 5.724 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.965 2.326 5.918 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.899 2.450 5.221 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.752 3.575 5.546 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.506 3.677 5.119 1.00 0.00 N ATOM 0 H HIS A 35 -4.841 1.120 7.346 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.413 0.069 8.077 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.893 -0.304 5.476 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.627 -0.369 5.719 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.842 1.963 6.290 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.880 2.215 4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.474 4.377 5.584 1.00 0.00 H new