USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 171:sc= -0.82 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -0.827 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.364 K(o=-2.7,f=-6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.72 X(o=-2.7,f=-3.1) USER MOD Single : A 13 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.043) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -6.135 -6.773 -3.703 1.00 0.00 N ATOM 150 CA HIS A 13 -5.535 -5.458 -3.901 1.00 0.00 C ATOM 151 C HIS A 13 -4.146 -5.395 -3.272 1.00 0.00 C ATOM 152 O HIS A 13 -3.803 -4.421 -2.602 1.00 0.00 O ATOM 153 CB HIS A 13 -6.429 -4.372 -3.303 1.00 0.00 C ATOM 154 CG HIS A 13 -7.744 -4.225 -4.004 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.853 -3.958 -5.353 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.011 -4.311 -3.536 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.130 -3.885 -5.683 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.854 -4.096 -4.599 1.00 0.00 N ATOM 0 HA HIS A 13 -5.437 -5.287 -4.973 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.610 -4.600 -2.253 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.901 -3.419 -3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.305 -4.511 -2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.516 -3.686 -6.672 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.873 -4.099 -4.558 1.00 0.00 H new ATOM 166 N GLN A 14 -3.353 -6.438 -3.493 1.00 0.00 N ATOM 167 CA GLN A 14 -2.003 -6.500 -2.947 1.00 0.00 C ATOM 168 C GLN A 14 -1.094 -5.480 -3.625 1.00 0.00 C ATOM 169 O GLN A 14 -1.311 -5.110 -4.779 1.00 0.00 O ATOM 170 CB GLN A 14 -1.426 -7.906 -3.115 1.00 0.00 C ATOM 171 CG GLN A 14 -0.057 -8.083 -2.479 1.00 0.00 C ATOM 172 CD GLN A 14 0.575 -9.419 -2.814 1.00 0.00 C ATOM 173 OE1 GLN A 14 -0.011 -10.235 -3.526 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.778 -9.651 -2.302 1.00 0.00 N ATOM 0 H GLN A 14 -3.622 -7.252 -4.046 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.057 -6.262 -1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.116 -8.627 -2.678 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.356 -8.136 -4.178 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.601 -7.281 -2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.149 -7.990 -1.397 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.228 -8.947 -1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.252 -10.533 -2.494 1.00 0.00 H new ATOM 183 N CYS A 15 -0.076 -5.029 -2.900 1.00 0.00 N ATOM 184 CA CYS A 15 0.867 -4.051 -3.430 1.00 0.00 C ATOM 185 C CYS A 15 2.115 -4.738 -3.975 1.00 0.00 C ATOM 186 O CYS A 15 2.955 -5.218 -3.213 1.00 0.00 O ATOM 187 CB CYS A 15 1.257 -3.047 -2.344 1.00 0.00 C ATOM 188 SG CYS A 15 2.512 -1.835 -2.867 1.00 0.00 S ATOM 0 H CYS A 15 0.117 -5.325 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 15 0.380 -3.520 -4.248 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.364 -2.512 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.633 -3.592 -1.478 1.00 0.00 H new ATOM 0 HG CYS A 15 2.639 -0.920 -1.953 1.00 0.00 H new ATOM 193 N ARG A 16 2.230 -4.781 -5.298 1.00 0.00 N ATOM 194 CA ARG A 16 3.375 -5.410 -5.946 1.00 0.00 C ATOM 195 C ARG A 16 4.537 -4.428 -6.070 1.00 0.00 C ATOM 196 O ARG A 16 5.164 -4.326 -7.123 1.00 0.00 O ATOM 197 CB ARG A 16 2.983 -5.931 -7.330 1.00 0.00 C ATOM 198 CG ARG A 16 3.974 -6.928 -7.908 1.00 0.00 C ATOM 199 CD ARG A 16 3.896 -8.268 -7.195 1.00 0.00 C ATOM 200 NE ARG A 16 5.124 -9.044 -7.351 1.00 0.00 N ATOM 201 CZ ARG A 16 5.456 -10.062 -6.565 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.655 -10.426 -5.573 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.590 -10.718 -6.771 1.00 0.00 N ATOM 0 H ARG A 16 1.544 -4.388 -5.943 1.00 0.00 H new ATOM 0 HA ARG A 16 3.695 -6.249 -5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.002 -6.401 -7.267 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.889 -5.087 -8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.774 -7.068 -8.970 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.985 -6.528 -7.824 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.703 -8.104 -6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.054 -8.839 -7.587 1.00 0.00 H new ATOM 0 HE ARG A 16 5.762 -8.790 -8.105 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.782 -9.924 -5.412 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.912 -11.208 -4.971 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.208 -10.441 -7.534 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.844 -11.500 -6.167 1.00 0.00 H new ATOM 217 N GLU A 17 4.815 -3.709 -4.988 1.00 0.00 N ATOM 218 CA GLU A 17 5.900 -2.734 -4.977 1.00 0.00 C ATOM 219 C GLU A 17 6.739 -2.868 -3.710 1.00 0.00 C ATOM 220 O GLU A 17 7.953 -2.662 -3.730 1.00 0.00 O ATOM 221 CB GLU A 17 5.341 -1.314 -5.084 1.00 0.00 C ATOM 222 CG GLU A 17 5.195 -0.824 -6.515 1.00 0.00 C ATOM 223 CD GLU A 17 5.181 0.689 -6.615 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.504 1.331 -5.784 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.845 1.231 -7.523 1.00 0.00 O ATOM 0 H GLU A 17 4.305 -3.783 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 17 6.539 -2.931 -5.838 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.367 -1.278 -4.595 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.996 -0.633 -4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.016 -1.216 -7.115 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.272 -1.221 -6.939 1.00 0.00 H new ATOM 232 N CYS A 18 6.083 -3.214 -2.607 1.00 0.00 N ATOM 233 CA CYS A 18 6.766 -3.374 -1.329 1.00 0.00 C ATOM 234 C CYS A 18 6.333 -4.664 -0.639 1.00 0.00 C ATOM 235 O CYS A 18 7.155 -5.389 -0.080 1.00 0.00 O ATOM 236 CB CYS A 18 6.482 -2.177 -0.421 1.00 0.00 C ATOM 237 SG CYS A 18 4.784 -2.129 0.237 1.00 0.00 S ATOM 0 H CYS A 18 5.079 -3.389 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 18 7.837 -3.428 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.183 -2.193 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.670 -1.259 -0.978 1.00 0.00 H new ATOM 0 HG CYS A 18 3.939 -2.050 -0.748 1.00 0.00 H new ATOM 242 N GLY A 19 5.033 -4.945 -0.682 1.00 0.00 N ATOM 243 CA GLY A 19 4.513 -6.147 -0.058 1.00 0.00 C ATOM 244 C GLY A 19 3.539 -5.843 1.063 1.00 0.00 C ATOM 245 O GLY A 19 3.910 -5.857 2.236 1.00 0.00 O ATOM 0 H GLY A 19 4.332 -4.361 -1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.016 -6.758 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.342 -6.737 0.335 1.00 0.00 H new ATOM 249 N GLU A 20 2.290 -5.565 0.701 1.00 0.00 N ATOM 250 CA GLU A 20 1.261 -5.253 1.686 1.00 0.00 C ATOM 251 C GLU A 20 -0.132 -5.378 1.076 1.00 0.00 C ATOM 252 O GLU A 20 -0.452 -4.710 0.092 1.00 0.00 O ATOM 253 CB GLU A 20 1.464 -3.840 2.238 1.00 0.00 C ATOM 254 CG GLU A 20 2.542 -3.753 3.306 1.00 0.00 C ATOM 255 CD GLU A 20 2.428 -2.496 4.148 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.291 -2.027 4.360 1.00 0.00 O ATOM 257 OE2 GLU A 20 3.476 -1.983 4.593 1.00 0.00 O ATOM 0 H GLU A 20 1.967 -5.550 -0.266 1.00 0.00 H new ATOM 0 HA GLU A 20 1.346 -5.970 2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.723 -3.172 1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.522 -3.483 2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.478 -4.627 3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.522 -3.780 2.831 1.00 0.00 H new ATOM 264 N ILE A 21 -0.955 -6.237 1.667 1.00 0.00 N ATOM 265 CA ILE A 21 -2.313 -6.449 1.183 1.00 0.00 C ATOM 266 C ILE A 21 -3.312 -5.593 1.954 1.00 0.00 C ATOM 267 O ILE A 21 -3.085 -5.249 3.114 1.00 0.00 O ATOM 268 CB ILE A 21 -2.727 -7.928 1.297 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.741 -8.817 0.534 1.00 0.00 C ATOM 270 CG2 ILE A 21 -4.141 -8.125 0.771 1.00 0.00 C ATOM 271 CD1 ILE A 21 -1.906 -10.291 0.826 1.00 0.00 C ATOM 0 H ILE A 21 -0.705 -6.797 2.482 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.322 -6.157 0.133 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.708 -8.215 2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.867 -8.651 -0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.724 -8.517 0.786 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.419 -9.175 0.858 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.834 -7.517 1.353 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.185 -7.824 -0.276 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.175 -10.860 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.751 -10.471 1.890 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.912 -10.607 0.548 1.00 0.00 H new ATOM 283 N PHE A 22 -4.419 -5.253 1.302 1.00 0.00 N ATOM 284 CA PHE A 22 -5.454 -4.438 1.927 1.00 0.00 C ATOM 285 C PHE A 22 -6.844 -4.918 1.520 1.00 0.00 C ATOM 286 O PHE A 22 -7.053 -5.370 0.394 1.00 0.00 O ATOM 287 CB PHE A 22 -5.277 -2.968 1.540 1.00 0.00 C ATOM 288 CG PHE A 22 -3.873 -2.466 1.718 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.337 -2.300 2.985 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.088 -2.161 0.618 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.045 -1.838 3.151 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.795 -1.699 0.777 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.273 -1.538 2.046 1.00 0.00 C ATOM 0 H PHE A 22 -4.622 -5.529 0.341 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.357 -4.537 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.572 -2.837 0.499 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.951 -2.358 2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.936 -2.534 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.491 -2.286 -0.376 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.640 -1.712 4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.194 -1.464 -0.089 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.263 -1.178 2.174 1.00 0.00 H new ATOM 303 N PHE A 23 -7.792 -4.818 2.446 1.00 0.00 N ATOM 304 CA PHE A 23 -9.163 -5.244 2.186 1.00 0.00 C ATOM 305 C PHE A 23 -9.919 -4.185 1.389 1.00 0.00 C ATOM 306 O PHE A 23 -10.511 -4.481 0.351 1.00 0.00 O ATOM 307 CB PHE A 23 -9.891 -5.523 3.503 1.00 0.00 C ATOM 308 CG PHE A 23 -9.294 -6.655 4.289 1.00 0.00 C ATOM 309 CD1 PHE A 23 -9.266 -7.939 3.768 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.761 -6.436 5.549 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.718 -8.982 4.490 1.00 0.00 C ATOM 312 CE2 PHE A 23 -8.212 -7.475 6.276 1.00 0.00 C ATOM 313 CZ PHE A 23 -8.189 -8.750 5.745 1.00 0.00 C ATOM 0 H PHE A 23 -7.636 -4.446 3.383 1.00 0.00 H new ATOM 0 HA PHE A 23 -9.127 -6.161 1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.879 -4.621 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.936 -5.750 3.291 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.677 -8.126 2.787 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.775 -5.441 5.968 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.703 -9.978 4.073 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.802 -7.290 7.258 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.758 -9.564 6.310 1.00 0.00 H new ATOM 323 N GLN A 24 -9.894 -2.951 1.882 1.00 0.00 N ATOM 324 CA GLN A 24 -10.578 -1.849 1.216 1.00 0.00 C ATOM 325 C GLN A 24 -9.664 -1.177 0.197 1.00 0.00 C ATOM 326 O GLN A 24 -8.462 -1.037 0.424 1.00 0.00 O ATOM 327 CB GLN A 24 -11.056 -0.822 2.244 1.00 0.00 C ATOM 328 CG GLN A 24 -12.289 -0.049 1.803 1.00 0.00 C ATOM 329 CD GLN A 24 -13.578 -0.796 2.083 1.00 0.00 C ATOM 330 OE1 GLN A 24 -13.894 -1.782 1.417 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.331 -0.329 3.072 1.00 0.00 N ATOM 0 H GLN A 24 -9.408 -2.689 2.740 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.442 -2.256 0.690 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.274 -1.333 3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.248 -0.118 2.445 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.312 0.913 2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.219 0.160 0.736 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.030 0.491 3.598 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.210 -0.791 3.306 1.00 0.00 H new ATOM 340 N TYR A 25 -10.241 -0.765 -0.926 1.00 0.00 N ATOM 341 CA TYR A 25 -9.477 -0.110 -1.982 1.00 0.00 C ATOM 342 C TYR A 25 -8.947 1.242 -1.513 1.00 0.00 C ATOM 343 O TYR A 25 -7.858 1.663 -1.902 1.00 0.00 O ATOM 344 CB TYR A 25 -10.345 0.074 -3.228 1.00 0.00 C ATOM 345 CG TYR A 25 -9.557 0.443 -4.465 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.789 -0.504 -5.132 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.580 1.738 -4.967 1.00 0.00 C ATOM 348 CE1 TYR A 25 -8.067 -0.172 -6.262 1.00 0.00 C ATOM 349 CE2 TYR A 25 -8.862 2.079 -6.097 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.108 1.121 -6.741 1.00 0.00 C ATOM 351 OH TYR A 25 -7.390 1.457 -7.866 1.00 0.00 O ATOM 0 H TYR A 25 -11.235 -0.873 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.627 -0.746 -2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.893 -0.849 -3.418 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.085 0.850 -3.034 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.756 -1.517 -4.760 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.169 2.491 -4.465 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.474 -0.920 -6.767 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.891 3.091 -6.474 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.528 2.405 -8.071 1.00 0.00 H new ATOM 361 N VAL A 26 -9.727 1.917 -0.674 1.00 0.00 N ATOM 362 CA VAL A 26 -9.337 3.220 -0.149 1.00 0.00 C ATOM 363 C VAL A 26 -7.995 3.144 0.569 1.00 0.00 C ATOM 364 O VAL A 26 -7.225 4.105 0.572 1.00 0.00 O ATOM 365 CB VAL A 26 -10.396 3.774 0.822 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.912 5.067 1.460 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.719 3.987 0.102 1.00 0.00 C ATOM 0 H VAL A 26 -10.632 1.583 -0.344 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.251 3.892 -1.003 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.554 3.043 1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.674 5.443 2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.991 4.878 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.724 5.808 0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.456 4.379 0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.580 4.698 -0.713 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.071 3.037 -0.301 1.00 0.00 H new ATOM 377 N SER A 27 -7.720 1.995 1.178 1.00 0.00 N ATOM 378 CA SER A 27 -6.471 1.794 1.904 1.00 0.00 C ATOM 379 C SER A 27 -5.290 1.717 0.942 1.00 0.00 C ATOM 380 O SER A 27 -4.177 2.129 1.272 1.00 0.00 O ATOM 381 CB SER A 27 -6.544 0.516 2.743 1.00 0.00 C ATOM 382 OG SER A 27 -7.195 0.754 3.979 1.00 0.00 O ATOM 0 H SER A 27 -8.345 1.189 1.183 1.00 0.00 H new ATOM 0 HA SER A 27 -6.323 2.647 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.079 -0.256 2.190 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.538 0.139 2.925 1.00 0.00 H new ATOM 0 HG SER A 27 -7.230 -0.078 4.496 1.00 0.00 H new ATOM 388 N LEU A 28 -5.540 1.186 -0.250 1.00 0.00 N ATOM 389 CA LEU A 28 -4.498 1.054 -1.263 1.00 0.00 C ATOM 390 C LEU A 28 -4.110 2.418 -1.826 1.00 0.00 C ATOM 391 O LEU A 28 -2.981 2.876 -1.647 1.00 0.00 O ATOM 392 CB LEU A 28 -4.970 0.138 -2.393 1.00 0.00 C ATOM 393 CG LEU A 28 -3.987 -0.068 -3.546 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.852 -0.987 -3.122 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.704 -0.630 -4.765 1.00 0.00 C ATOM 0 H LEU A 28 -6.455 0.840 -0.539 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.620 0.614 -0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.209 -0.837 -1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.896 0.544 -2.800 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.563 0.900 -3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.162 -1.122 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.321 -0.544 -2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.258 -1.954 -2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.989 -0.770 -5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.157 -1.588 -4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.481 0.065 -5.083 1.00 0.00 H new ATOM 407 N ILE A 29 -5.053 3.061 -2.505 1.00 0.00 N ATOM 408 CA ILE A 29 -4.811 4.373 -3.092 1.00 0.00 C ATOM 409 C ILE A 29 -4.051 5.275 -2.126 1.00 0.00 C ATOM 410 O ILE A 29 -3.285 6.142 -2.544 1.00 0.00 O ATOM 411 CB ILE A 29 -6.129 5.063 -3.491 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.857 6.197 -4.481 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.845 5.592 -2.257 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.105 6.727 -5.152 1.00 0.00 C ATOM 0 H ILE A 29 -5.992 2.695 -2.662 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.209 4.213 -3.986 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.773 4.329 -3.975 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.361 7.014 -3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.166 5.843 -5.246 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.774 6.077 -2.556 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.067 4.765 -1.583 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.207 6.314 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.836 7.528 -5.840 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.591 5.923 -5.704 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.789 7.112 -4.396 1.00 0.00 H new ATOM 426 N GLU A 30 -4.267 5.062 -0.831 1.00 0.00 N ATOM 427 CA GLU A 30 -3.600 5.856 0.194 1.00 0.00 C ATOM 428 C GLU A 30 -2.206 5.308 0.486 1.00 0.00 C ATOM 429 O GLU A 30 -1.242 6.065 0.607 1.00 0.00 O ATOM 430 CB GLU A 30 -4.432 5.873 1.478 1.00 0.00 C ATOM 431 CG GLU A 30 -3.781 6.644 2.615 1.00 0.00 C ATOM 432 CD GLU A 30 -4.423 6.355 3.958 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.620 6.670 4.123 1.00 0.00 O ATOM 434 OE2 GLU A 30 -3.728 5.813 4.844 1.00 0.00 O ATOM 0 H GLU A 30 -4.898 4.347 -0.468 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.500 6.875 -0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.406 6.312 1.264 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.608 4.847 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.722 6.391 2.661 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.845 7.712 2.408 1.00 0.00 H new ATOM 441 N HIS A 31 -2.107 3.987 0.598 1.00 0.00 N ATOM 442 CA HIS A 31 -0.832 3.337 0.875 1.00 0.00 C ATOM 443 C HIS A 31 0.182 3.637 -0.225 1.00 0.00 C ATOM 444 O HIS A 31 1.387 3.666 0.021 1.00 0.00 O ATOM 445 CB HIS A 31 -1.024 1.826 1.009 1.00 0.00 C ATOM 446 CG HIS A 31 0.232 1.040 0.789 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.176 0.839 1.773 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.696 0.403 -0.311 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.167 0.113 1.288 1.00 0.00 C ATOM 450 NE2 HIS A 31 1.900 -0.165 0.025 1.00 0.00 N ATOM 0 H HIS A 31 -2.895 3.346 0.501 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.448 3.732 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.412 1.604 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.778 1.499 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.118 1.195 2.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.210 0.351 -1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.046 -0.200 1.832 1.00 0.00 H new ATOM 458 N GLN A 32 -0.316 3.857 -1.438 1.00 0.00 N ATOM 459 CA GLN A 32 0.547 4.153 -2.575 1.00 0.00 C ATOM 460 C GLN A 32 1.248 5.495 -2.392 1.00 0.00 C ATOM 461 O GLN A 32 2.416 5.651 -2.747 1.00 0.00 O ATOM 462 CB GLN A 32 -0.267 4.162 -3.871 1.00 0.00 C ATOM 463 CG GLN A 32 -0.903 2.821 -4.198 1.00 0.00 C ATOM 464 CD GLN A 32 -1.715 2.857 -5.478 1.00 0.00 C ATOM 465 OE1 GLN A 32 -2.946 2.862 -5.446 1.00 0.00 O ATOM 466 NE2 GLN A 32 -1.028 2.884 -6.614 1.00 0.00 N ATOM 0 H GLN A 32 -1.312 3.836 -1.658 1.00 0.00 H new ATOM 0 HA GLN A 32 1.306 3.373 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.050 4.917 -3.794 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.381 4.458 -4.696 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.123 2.065 -4.288 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.547 2.517 -3.372 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.008 2.879 -6.594 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.520 2.910 -7.507 1.00 0.00 H new ATOM 475 N VAL A 33 0.526 6.463 -1.836 1.00 0.00 N ATOM 476 CA VAL A 33 1.079 7.792 -1.604 1.00 0.00 C ATOM 477 C VAL A 33 2.251 7.738 -0.631 1.00 0.00 C ATOM 478 O VAL A 33 3.312 8.310 -0.887 1.00 0.00 O ATOM 479 CB VAL A 33 0.012 8.756 -1.053 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.630 10.107 -0.726 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.131 8.909 -2.045 1.00 0.00 C ATOM 0 H VAL A 33 -0.443 6.352 -1.538 1.00 0.00 H new ATOM 0 HA VAL A 33 1.428 8.162 -2.568 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.391 8.336 -0.132 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.139 10.775 -0.338 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.411 9.978 0.024 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.062 10.538 -1.629 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.876 9.594 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.747 9.306 -2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.591 7.937 -2.223 1.00 0.00 H new ATOM 491 N LEU A 34 2.053 7.048 0.487 1.00 0.00 N ATOM 492 CA LEU A 34 3.095 6.918 1.500 1.00 0.00 C ATOM 493 C LEU A 34 4.456 6.680 0.855 1.00 0.00 C ATOM 494 O LEU A 34 5.426 7.378 1.151 1.00 0.00 O ATOM 495 CB LEU A 34 2.763 5.771 2.456 1.00 0.00 C ATOM 496 CG LEU A 34 1.532 5.970 3.341 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.095 4.648 3.953 1.00 0.00 C ATOM 498 CD2 LEU A 34 1.818 6.995 4.430 1.00 0.00 C ATOM 0 H LEU A 34 1.181 6.570 0.715 1.00 0.00 H new ATOM 0 HA LEU A 34 3.139 7.851 2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.620 4.864 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.625 5.601 3.100 1.00 0.00 H new ATOM 0 HG LEU A 34 0.719 6.346 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.218 4.809 4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.849 3.943 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.905 4.243 4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.931 7.124 5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.646 6.648 5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.082 7.948 3.972 1.00 0.00 H new ATOM 510 N HIS A 35 4.520 5.690 -0.031 1.00 0.00 N ATOM 511 CA HIS A 35 5.762 5.362 -0.721 1.00 0.00 C ATOM 512 C HIS A 35 6.505 6.628 -1.136 1.00 0.00 C ATOM 513 O HIS A 35 7.722 6.724 -0.980 1.00 0.00 O ATOM 514 CB HIS A 35 5.474 4.500 -1.951 1.00 0.00 C ATOM 515 CG HIS A 35 5.178 3.069 -1.623 1.00 0.00 C ATOM 516 ND1 HIS A 35 5.924 2.331 -0.728 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.208 2.239 -2.075 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.427 1.110 -0.645 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.385 1.028 -1.453 1.00 0.00 N ATOM 0 H HIS A 35 3.727 5.102 -0.287 1.00 0.00 H new ATOM 0 HA HIS A 35 6.394 4.801 -0.032 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.627 4.923 -2.491 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.332 4.540 -2.622 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.733 2.675 -0.211 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.438 2.484 -2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.808 0.314 -0.022 1.00 0.00 H new