USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 153:sc= 0.394 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.531 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.73 K(o=-3.8,f=-6.4) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.589 K(o=-3.8,f=-5.1!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.29 K(o=-3.8,f=-6.7) USER MOD Single : A 13 TYR OH : 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 :FLIP no HD1:sc= -0.252 F(o=-1,f=-0.25) USER MOD Single : A 25 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-2.5) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -3.48! C(o=-3.5!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 138 N TYR A 13 -4.627 -4.763 -0.042 1.00 0.00 N ATOM 139 CA TYR A 13 -3.632 -3.736 0.243 1.00 0.00 C ATOM 140 C TYR A 13 -2.404 -4.339 0.919 1.00 0.00 C ATOM 141 O TYR A 13 -2.477 -4.816 2.051 1.00 0.00 O ATOM 142 CB TYR A 13 -4.234 -2.647 1.132 1.00 0.00 C ATOM 143 CG TYR A 13 -5.659 -2.292 0.775 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.940 -1.470 -0.310 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.725 -2.779 1.521 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.241 -1.143 -0.640 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.029 -2.458 1.197 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.282 -1.639 0.117 1.00 0.00 C ATOM 149 OH TYR A 13 -9.579 -1.316 -0.210 1.00 0.00 O ATOM 0 HA TYR A 13 -3.322 -3.294 -0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.200 -2.978 2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.617 -1.751 1.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.127 -1.080 -0.905 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.531 -3.419 2.369 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.442 -0.503 -1.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.846 -2.847 1.787 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.192 -1.747 0.421 1.00 0.00 H new ATOM 159 N GLU A 14 -1.277 -4.313 0.215 1.00 0.00 N ATOM 160 CA GLU A 14 -0.033 -4.857 0.746 1.00 0.00 C ATOM 161 C GLU A 14 1.172 -4.098 0.197 1.00 0.00 C ATOM 162 O GLU A 14 1.140 -3.587 -0.923 1.00 0.00 O ATOM 163 CB GLU A 14 0.088 -6.343 0.403 1.00 0.00 C ATOM 164 CG GLU A 14 1.417 -6.957 0.811 1.00 0.00 C ATOM 165 CD GLU A 14 1.716 -8.245 0.070 1.00 0.00 C ATOM 166 OE1 GLU A 14 0.803 -9.089 -0.044 1.00 0.00 O ATOM 167 OE2 GLU A 14 2.864 -8.411 -0.394 1.00 0.00 O ATOM 0 H GLU A 14 -1.200 -3.921 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.050 -4.742 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.719 -6.887 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.047 -6.471 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.217 -6.240 0.624 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.409 -7.153 1.883 1.00 0.00 H new ATOM 174 N CYS A 15 2.233 -4.026 0.994 1.00 0.00 N ATOM 175 CA CYS A 15 3.448 -3.329 0.591 1.00 0.00 C ATOM 176 C CYS A 15 4.405 -4.276 -0.127 1.00 0.00 C ATOM 177 O CYS A 15 4.714 -5.359 0.371 1.00 0.00 O ATOM 178 CB CYS A 15 4.138 -2.716 1.811 1.00 0.00 C ATOM 179 SG CYS A 15 5.577 -1.675 1.405 1.00 0.00 S ATOM 0 H CYS A 15 2.275 -4.443 1.924 1.00 0.00 H new ATOM 0 HA CYS A 15 3.169 -2.532 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.413 -2.117 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.459 -3.518 2.475 1.00 0.00 H new ATOM 0 HG CYS A 15 5.743 -0.783 2.336 1.00 0.00 H new ATOM 184 N ASP A 16 4.871 -3.860 -1.299 1.00 0.00 N ATOM 185 CA ASP A 16 5.795 -4.670 -2.086 1.00 0.00 C ATOM 186 C ASP A 16 7.235 -4.438 -1.640 1.00 0.00 C ATOM 187 O ASP A 16 8.175 -4.645 -2.409 1.00 0.00 O ATOM 188 CB ASP A 16 5.650 -4.347 -3.574 1.00 0.00 C ATOM 189 CG ASP A 16 6.445 -5.294 -4.452 1.00 0.00 C ATOM 190 OD1 ASP A 16 6.656 -6.453 -4.036 1.00 0.00 O ATOM 191 OD2 ASP A 16 6.855 -4.876 -5.555 1.00 0.00 O ATOM 0 H ASP A 16 4.625 -2.967 -1.726 1.00 0.00 H new ATOM 0 HA ASP A 16 5.548 -5.719 -1.925 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.597 -4.395 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.981 -3.324 -3.755 1.00 0.00 H new ATOM 196 N VAL A 17 7.402 -4.007 -0.394 1.00 0.00 N ATOM 197 CA VAL A 17 8.728 -3.746 0.154 1.00 0.00 C ATOM 198 C VAL A 17 8.923 -4.464 1.485 1.00 0.00 C ATOM 199 O VAL A 17 9.931 -5.138 1.697 1.00 0.00 O ATOM 200 CB VAL A 17 8.965 -2.238 0.356 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.348 -1.989 0.941 1.00 0.00 C ATOM 202 CG2 VAL A 17 8.790 -1.490 -0.956 1.00 0.00 C ATOM 0 H VAL A 17 6.635 -3.831 0.255 1.00 0.00 H new ATOM 0 HA VAL A 17 9.450 -4.125 -0.569 1.00 0.00 H new ATOM 0 HB VAL A 17 8.224 -1.863 1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.498 -0.918 1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.432 -2.492 1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.106 -2.378 0.261 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.961 -0.426 -0.794 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.506 -1.865 -1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.777 -1.642 -1.329 1.00 0.00 H new ATOM 212 N CYS A 18 7.951 -4.315 2.379 1.00 0.00 N ATOM 213 CA CYS A 18 8.015 -4.948 3.690 1.00 0.00 C ATOM 214 C CYS A 18 6.936 -6.019 3.830 1.00 0.00 C ATOM 215 O CYS A 18 6.921 -6.776 4.800 1.00 0.00 O ATOM 216 CB CYS A 18 7.856 -3.901 4.794 1.00 0.00 C ATOM 217 SG CYS A 18 6.308 -2.944 4.694 1.00 0.00 S ATOM 0 H CYS A 18 7.110 -3.761 2.219 1.00 0.00 H new ATOM 0 HA CYS A 18 8.990 -5.424 3.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.900 -4.400 5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.700 -3.212 4.751 1.00 0.00 H new ATOM 0 HG CYS A 18 6.154 -2.494 3.484 1.00 0.00 H new ATOM 222 N ARG A 19 6.035 -6.074 2.854 1.00 0.00 N ATOM 223 CA ARG A 19 4.952 -7.050 2.869 1.00 0.00 C ATOM 224 C ARG A 19 4.049 -6.842 4.081 1.00 0.00 C ATOM 225 O ARG A 19 3.728 -7.788 4.800 1.00 0.00 O ATOM 226 CB ARG A 19 5.518 -8.471 2.879 1.00 0.00 C ATOM 227 CG ARG A 19 6.508 -8.741 1.758 1.00 0.00 C ATOM 228 CD ARG A 19 5.815 -8.807 0.406 1.00 0.00 C ATOM 229 NE ARG A 19 6.680 -9.371 -0.626 1.00 0.00 N ATOM 230 CZ ARG A 19 6.894 -10.673 -0.775 1.00 0.00 C ATOM 231 NH1 ARG A 19 6.308 -11.542 0.038 1.00 0.00 N ATOM 232 NH2 ARG A 19 7.696 -11.110 -1.738 1.00 0.00 N ATOM 0 H ARG A 19 6.034 -5.455 2.044 1.00 0.00 H new ATOM 0 HA ARG A 19 4.357 -6.909 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.008 -8.651 3.836 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.695 -9.181 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.264 -7.956 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.027 -9.680 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.911 -9.411 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.503 -7.806 0.110 1.00 0.00 H new ATOM 0 HE ARG A 19 7.146 -8.730 -1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.691 -11.211 0.780 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.474 -12.542 -0.079 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.149 -10.445 -2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.859 -12.111 -1.851 1.00 0.00 H new ATOM 246 N LYS A 20 3.642 -5.596 4.302 1.00 0.00 N ATOM 247 CA LYS A 20 2.775 -5.262 5.426 1.00 0.00 C ATOM 248 C LYS A 20 1.326 -5.118 4.971 1.00 0.00 C ATOM 249 O LYS A 20 1.032 -4.381 4.030 1.00 0.00 O ATOM 250 CB LYS A 20 3.244 -3.966 6.090 1.00 0.00 C ATOM 251 CG LYS A 20 2.806 -3.832 7.539 1.00 0.00 C ATOM 252 CD LYS A 20 3.381 -2.580 8.181 1.00 0.00 C ATOM 253 CE LYS A 20 4.779 -2.826 8.727 1.00 0.00 C ATOM 254 NZ LYS A 20 5.122 -1.876 9.822 1.00 0.00 N ATOM 0 H LYS A 20 3.899 -4.801 3.717 1.00 0.00 H new ATOM 0 HA LYS A 20 2.831 -6.075 6.150 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.332 -3.916 6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.860 -3.118 5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.718 -3.801 7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.127 -4.710 8.100 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.412 -1.775 7.447 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.727 -2.250 8.988 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.849 -3.849 9.098 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.506 -2.729 7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.082 -2.076 10.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.080 -0.901 9.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.444 -1.986 10.602 1.00 0.00 H new ATOM 268 N ALA A 21 0.426 -5.825 5.646 1.00 0.00 N ATOM 269 CA ALA A 21 -0.992 -5.772 5.314 1.00 0.00 C ATOM 270 C ALA A 21 -1.691 -4.644 6.065 1.00 0.00 C ATOM 271 O ALA A 21 -1.332 -4.323 7.198 1.00 0.00 O ATOM 272 CB ALA A 21 -1.657 -7.106 5.623 1.00 0.00 C ATOM 0 H ALA A 21 0.654 -6.441 6.426 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.082 -5.572 4.246 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.716 -7.052 5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.184 -7.893 5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.548 -7.329 6.684 1.00 0.00 H new ATOM 278 N PHE A 22 -2.691 -4.045 5.426 1.00 0.00 N ATOM 279 CA PHE A 22 -3.439 -2.950 6.034 1.00 0.00 C ATOM 280 C PHE A 22 -4.941 -3.160 5.868 1.00 0.00 C ATOM 281 O PHE A 22 -5.391 -3.752 4.887 1.00 0.00 O ATOM 282 CB PHE A 22 -3.027 -1.615 5.411 1.00 0.00 C ATOM 283 CG PHE A 22 -1.560 -1.319 5.542 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.634 -1.973 4.745 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.108 -0.387 6.462 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.716 -1.703 4.863 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.241 -0.113 6.584 1.00 0.00 C ATOM 288 CZ PHE A 22 1.154 -0.772 5.784 1.00 0.00 C ATOM 0 H PHE A 22 -3.002 -4.299 4.488 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.208 -2.932 7.099 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.296 -1.618 4.355 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.595 -0.813 5.882 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.971 -2.702 4.023 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.817 0.131 7.090 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.428 -2.219 4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.581 0.616 7.305 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.209 -0.559 5.879 1.00 0.00 H new ATOM 298 N SER A 23 -5.711 -2.672 6.835 1.00 0.00 N ATOM 299 CA SER A 23 -7.163 -2.809 6.799 1.00 0.00 C ATOM 300 C SER A 23 -7.761 -1.967 5.676 1.00 0.00 C ATOM 301 O SER A 23 -8.494 -2.475 4.827 1.00 0.00 O ATOM 302 CB SER A 23 -7.769 -2.394 8.141 1.00 0.00 C ATOM 303 OG SER A 23 -9.094 -2.878 8.274 1.00 0.00 O ATOM 0 H SER A 23 -5.354 -2.178 7.653 1.00 0.00 H new ATOM 0 HA SER A 23 -7.400 -3.856 6.610 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.155 -2.778 8.955 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.765 -1.307 8.225 1.00 0.00 H new ATOM 0 HG SER A 23 -9.458 -2.601 9.141 1.00 0.00 H new ATOM 309 N HIS A 24 -7.442 -0.677 5.679 1.00 0.00 N ATOM 310 CA HIS A 24 -7.946 0.238 4.661 1.00 0.00 C ATOM 311 C HIS A 24 -6.911 0.451 3.561 1.00 0.00 C ATOM 312 O HIS A 24 -5.742 0.096 3.717 1.00 0.00 O ATOM 313 CB HIS A 24 -8.323 1.579 5.290 1.00 0.00 C ATOM 314 CG HIS A 24 -9.270 2.387 4.458 1.00 0.00 C ATOM 315 ND1 HIS A 24 -10.244 2.002 3.600 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -9.279 3.766 4.452 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -10.818 3.144 3.097 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -10.218 4.194 3.627 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.837 -0.241 6.375 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.836 -0.208 4.217 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.773 1.399 6.266 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.416 2.159 5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.621 4.397 5.031 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.628 3.178 2.384 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.442 5.170 3.432 1.00 0.00 H new ATOM 326 N HIS A 25 -7.347 1.033 2.448 1.00 0.00 N ATOM 327 CA HIS A 25 -6.457 1.293 1.322 1.00 0.00 C ATOM 328 C HIS A 25 -5.544 2.480 1.614 1.00 0.00 C ATOM 329 O HIS A 25 -4.345 2.435 1.342 1.00 0.00 O ATOM 330 CB HIS A 25 -7.270 1.560 0.054 1.00 0.00 C ATOM 331 CG HIS A 25 -7.705 2.986 -0.090 1.00 0.00 C ATOM 332 ND1 HIS A 25 -6.890 3.974 -0.599 1.00 0.00 N ATOM 333 CD2 HIS A 25 -8.880 3.587 0.211 1.00 0.00 C ATOM 334 CE1 HIS A 25 -7.543 5.122 -0.604 1.00 0.00 C ATOM 335 NE2 HIS A 25 -8.754 4.914 -0.117 1.00 0.00 N ATOM 0 H HIS A 25 -8.311 1.333 2.302 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.837 0.410 1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -6.674 1.281 -0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -8.151 0.918 0.056 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.754 3.111 0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.154 6.069 -0.947 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -9.477 5.624 -0.003 1.00 0.00 H new ATOM 343 N ALA A 26 -6.121 3.541 2.170 1.00 0.00 N ATOM 344 CA ALA A 26 -5.359 4.739 2.500 1.00 0.00 C ATOM 345 C ALA A 26 -4.125 4.395 3.327 1.00 0.00 C ATOM 346 O ALA A 26 -3.008 4.783 2.985 1.00 0.00 O ATOM 347 CB ALA A 26 -6.236 5.734 3.245 1.00 0.00 C ATOM 0 H ALA A 26 -7.113 3.595 2.401 1.00 0.00 H new ATOM 0 HA ALA A 26 -5.024 5.194 1.568 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.654 6.624 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.083 6.013 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.600 5.279 4.166 1.00 0.00 H new ATOM 353 N SER A 27 -4.335 3.665 4.418 1.00 0.00 N ATOM 354 CA SER A 27 -3.241 3.272 5.297 1.00 0.00 C ATOM 355 C SER A 27 -2.028 2.821 4.488 1.00 0.00 C ATOM 356 O SER A 27 -0.887 2.946 4.934 1.00 0.00 O ATOM 357 CB SER A 27 -3.689 2.148 6.234 1.00 0.00 C ATOM 358 OG SER A 27 -2.993 2.204 7.467 1.00 0.00 O ATOM 0 H SER A 27 -5.253 3.334 4.714 1.00 0.00 H new ATOM 0 HA SER A 27 -2.957 4.140 5.892 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.761 2.226 6.414 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.515 1.183 5.758 1.00 0.00 H new ATOM 0 HG SER A 27 -3.298 1.476 8.048 1.00 0.00 H new ATOM 364 N LEU A 28 -2.284 2.297 3.294 1.00 0.00 N ATOM 365 CA LEU A 28 -1.215 1.827 2.420 1.00 0.00 C ATOM 366 C LEU A 28 -0.550 2.994 1.698 1.00 0.00 C ATOM 367 O LEU A 28 0.657 3.208 1.820 1.00 0.00 O ATOM 368 CB LEU A 28 -1.765 0.828 1.401 1.00 0.00 C ATOM 369 CG LEU A 28 -0.736 0.178 0.475 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.160 -0.771 1.256 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.430 -0.556 -0.663 1.00 0.00 C ATOM 0 H LEU A 28 -3.222 2.187 2.909 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.466 1.331 3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.287 0.039 1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.507 1.338 0.786 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.113 0.964 0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.886 -1.224 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.685 -0.218 2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.448 -1.552 1.713 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.682 -1.012 -1.312 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.077 -1.332 -0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.028 0.149 -1.240 1.00 0.00 H new ATOM 383 N THR A 29 -1.345 3.748 0.945 1.00 0.00 N ATOM 384 CA THR A 29 -0.835 4.894 0.204 1.00 0.00 C ATOM 385 C THR A 29 -0.062 5.839 1.116 1.00 0.00 C ATOM 386 O THR A 29 0.739 6.649 0.650 1.00 0.00 O ATOM 387 CB THR A 29 -1.974 5.675 -0.479 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.470 6.380 -1.619 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.613 6.658 0.491 1.00 0.00 C ATOM 0 H THR A 29 -2.346 3.585 0.833 1.00 0.00 H new ATOM 0 HA THR A 29 -0.164 4.502 -0.561 1.00 0.00 H new ATOM 0 HB THR A 29 -2.733 4.961 -0.801 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.200 6.873 -2.048 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.414 7.198 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.022 6.115 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.861 7.366 0.839 1.00 0.00 H new ATOM 397 N GLN A 30 -0.307 5.730 2.418 1.00 0.00 N ATOM 398 CA GLN A 30 0.367 6.576 3.396 1.00 0.00 C ATOM 399 C GLN A 30 1.662 5.928 3.876 1.00 0.00 C ATOM 400 O GLN A 30 2.724 6.552 3.858 1.00 0.00 O ATOM 401 CB GLN A 30 -0.553 6.848 4.587 1.00 0.00 C ATOM 402 CG GLN A 30 -0.170 8.086 5.382 1.00 0.00 C ATOM 403 CD GLN A 30 0.905 7.807 6.414 1.00 0.00 C ATOM 404 OE1 GLN A 30 1.825 7.025 6.173 1.00 0.00 O ATOM 405 NE2 GLN A 30 0.794 8.447 7.572 1.00 0.00 N ATOM 0 H GLN A 30 -0.967 5.064 2.820 1.00 0.00 H new ATOM 0 HA GLN A 30 0.613 7.522 2.913 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.576 6.960 4.227 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.541 5.983 5.250 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.180 8.859 4.698 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.055 8.480 5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.015 9.086 7.729 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.488 8.299 8.305 1.00 0.00 H new ATOM 414 N HIS A 31 1.566 4.674 4.305 1.00 0.00 N ATOM 415 CA HIS A 31 2.731 3.941 4.790 1.00 0.00 C ATOM 416 C HIS A 31 3.864 3.985 3.769 1.00 0.00 C ATOM 417 O HIS A 31 5.018 4.225 4.121 1.00 0.00 O ATOM 418 CB HIS A 31 2.356 2.490 5.093 1.00 0.00 C ATOM 419 CG HIS A 31 3.506 1.538 4.972 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.228 1.088 6.057 1.00 0.00 N ATOM 421 CD2 HIS A 31 4.056 0.948 3.885 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.174 0.264 5.643 1.00 0.00 C ATOM 423 NE2 HIS A 31 5.091 0.161 4.328 1.00 0.00 N ATOM 0 H HIS A 31 0.695 4.144 4.327 1.00 0.00 H new ATOM 0 HA HIS A 31 3.075 4.418 5.708 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.951 2.431 6.103 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.563 2.178 4.413 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.058 1.350 7.028 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.740 1.073 2.860 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.893 -0.240 6.272 1.00 0.00 H new ATOM 431 N GLN A 32 3.525 3.750 2.506 1.00 0.00 N ATOM 432 CA GLN A 32 4.515 3.760 1.435 1.00 0.00 C ATOM 433 C GLN A 32 5.583 4.818 1.692 1.00 0.00 C ATOM 434 O GLN A 32 6.743 4.647 1.316 1.00 0.00 O ATOM 435 CB GLN A 32 3.837 4.019 0.088 1.00 0.00 C ATOM 436 CG GLN A 32 3.159 2.791 -0.498 1.00 0.00 C ATOM 437 CD GLN A 32 4.023 1.548 -0.406 1.00 0.00 C ATOM 438 OE1 GLN A 32 5.248 1.621 -0.499 1.00 0.00 O ATOM 439 NE2 GLN A 32 3.386 0.398 -0.221 1.00 0.00 N ATOM 0 H GLN A 32 2.573 3.550 2.199 1.00 0.00 H new ATOM 0 HA GLN A 32 4.996 2.782 1.409 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.096 4.809 0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.581 4.385 -0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.219 2.615 0.025 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.912 2.981 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.369 0.384 -0.150 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.914 -0.472 -0.150 1.00 0.00 H new ATOM 448 N ARG A 33 5.184 5.911 2.334 1.00 0.00 N ATOM 449 CA ARG A 33 6.107 6.998 2.640 1.00 0.00 C ATOM 450 C ARG A 33 7.385 6.462 3.278 1.00 0.00 C ATOM 451 O ARG A 33 8.489 6.738 2.808 1.00 0.00 O ATOM 452 CB ARG A 33 5.444 8.011 3.575 1.00 0.00 C ATOM 453 CG ARG A 33 4.597 9.044 2.851 1.00 0.00 C ATOM 454 CD ARG A 33 4.076 10.106 3.806 1.00 0.00 C ATOM 455 NE ARG A 33 5.035 11.191 3.995 1.00 0.00 N ATOM 456 CZ ARG A 33 5.376 12.045 3.037 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.839 11.941 1.830 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.256 13.006 3.286 1.00 0.00 N ATOM 0 H ARG A 33 4.228 6.068 2.652 1.00 0.00 H new ATOM 0 HA ARG A 33 6.368 7.494 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.818 7.477 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.217 8.524 4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.189 9.517 2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.758 8.550 2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.141 10.512 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.852 9.648 4.770 1.00 0.00 H new ATOM 0 HE ARG A 33 5.466 11.299 4.913 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.162 11.204 1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.103 12.598 1.096 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.671 13.089 4.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.517 13.662 2.550 1.00 0.00 H new ATOM 472 N VAL A 34 7.228 5.694 4.352 1.00 0.00 N ATOM 473 CA VAL A 34 8.369 5.118 5.054 1.00 0.00 C ATOM 474 C VAL A 34 9.441 4.656 4.074 1.00 0.00 C ATOM 475 O VAL A 34 10.624 4.601 4.411 1.00 0.00 O ATOM 476 CB VAL A 34 7.944 3.927 5.933 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.046 4.394 7.068 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.248 2.867 5.093 1.00 0.00 C ATOM 0 H VAL A 34 6.322 5.456 4.755 1.00 0.00 H new ATOM 0 HA VAL A 34 8.778 5.902 5.691 1.00 0.00 H new ATOM 0 HB VAL A 34 8.839 3.483 6.369 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.756 3.539 7.678 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.584 5.114 7.685 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.154 4.865 6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.955 2.033 5.730 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.362 3.297 4.626 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.929 2.511 4.320 1.00 0.00 H new ATOM 488 N HIS A 35 9.020 4.324 2.858 1.00 0.00 N ATOM 489 CA HIS A 35 9.945 3.866 1.827 1.00 0.00 C ATOM 490 C HIS A 35 10.178 4.956 0.784 1.00 0.00 C ATOM 491 O HIS A 35 9.404 5.908 0.683 1.00 0.00 O ATOM 492 CB HIS A 35 9.406 2.605 1.151 1.00 0.00 C ATOM 493 CG HIS A 35 8.981 1.543 2.117 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.850 0.939 3.002 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.771 0.978 2.337 1.00 0.00 C ATOM 496 CE1 HIS A 35 9.193 0.048 3.722 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.929 0.052 3.338 1.00 0.00 N ATOM 0 H HIS A 35 8.045 4.363 2.562 1.00 0.00 H new ATOM 0 HA HIS A 35 10.897 3.634 2.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.557 2.874 0.523 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.174 2.199 0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.852 1.212 1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.617 -0.578 4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.191 -0.537 3.723 1.00 0.00 H new