USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 14 THR OG1 : rot 27:sc= 0.222 USER MOD Set 1.2: A 21 ASN : amide:sc= 0.122 X(o=0.34,f=0.63) USER MOD Set 2.1: A 15 CYS SG : rot 12:sc= -0.933 USER MOD Set 2.2: A 18 CYS SG : rot -46:sc= 0.097 USER MOD Set 2.3: A 31 HIS : no HD1:sc= 0.362 K(o=-5,f=-8.3) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -4.57! C(o=-5!,f=-7.3!) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0214) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.294 X(o=-0.29,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.604 -6.170 1.745 1.00 0.00 N ATOM 150 CA THR A 14 -3.575 -6.304 2.768 1.00 0.00 C ATOM 151 C THR A 14 -2.224 -5.815 2.257 1.00 0.00 C ATOM 152 O THR A 14 -1.794 -6.181 1.163 1.00 0.00 O ATOM 153 CB THR A 14 -3.436 -7.765 3.236 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.674 -8.222 3.791 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.330 -7.898 4.272 1.00 0.00 C ATOM 0 HA THR A 14 -3.886 -5.688 3.612 1.00 0.00 H new ATOM 0 HB THR A 14 -3.178 -8.377 2.372 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.417 -7.728 3.385 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.250 -8.938 4.588 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.383 -7.577 3.837 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.563 -7.274 5.135 1.00 0.00 H new ATOM 163 N CYS A 15 -1.559 -4.987 3.055 1.00 0.00 N ATOM 164 CA CYS A 15 -0.256 -4.448 2.685 1.00 0.00 C ATOM 165 C CYS A 15 0.817 -5.531 2.743 1.00 0.00 C ATOM 166 O CYS A 15 1.017 -6.167 3.779 1.00 0.00 O ATOM 167 CB CYS A 15 0.121 -3.289 3.609 1.00 0.00 C ATOM 168 SG CYS A 15 1.617 -2.385 3.096 1.00 0.00 S ATOM 0 H CYS A 15 -1.902 -4.674 3.963 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.320 -4.080 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.714 -2.590 3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.271 -3.676 4.617 1.00 0.00 H new ATOM 0 HG CYS A 15 1.948 -2.742 1.891 1.00 0.00 H new ATOM 173 N ASP A 16 1.506 -5.734 1.626 1.00 0.00 N ATOM 174 CA ASP A 16 2.560 -6.739 1.549 1.00 0.00 C ATOM 175 C ASP A 16 3.854 -6.216 2.166 1.00 0.00 C ATOM 176 O ASP A 16 4.787 -6.980 2.412 1.00 0.00 O ATOM 177 CB ASP A 16 2.802 -7.146 0.095 1.00 0.00 C ATOM 178 CG ASP A 16 3.411 -8.529 -0.026 1.00 0.00 C ATOM 179 OD1 ASP A 16 4.455 -8.775 0.612 1.00 0.00 O ATOM 180 OD2 ASP A 16 2.842 -9.365 -0.759 1.00 0.00 O ATOM 0 H ASP A 16 1.354 -5.216 0.761 1.00 0.00 H new ATOM 0 HA ASP A 16 2.236 -7.614 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.858 -7.119 -0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.462 -6.419 -0.378 1.00 0.00 H new ATOM 185 N GLU A 17 3.901 -4.911 2.412 1.00 0.00 N ATOM 186 CA GLU A 17 5.082 -4.287 2.999 1.00 0.00 C ATOM 187 C GLU A 17 5.218 -4.659 4.472 1.00 0.00 C ATOM 188 O GLU A 17 6.313 -4.957 4.951 1.00 0.00 O ATOM 189 CB GLU A 17 5.009 -2.766 2.850 1.00 0.00 C ATOM 190 CG GLU A 17 4.760 -2.305 1.424 1.00 0.00 C ATOM 191 CD GLU A 17 6.044 -2.119 0.638 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.077 -1.795 1.260 1.00 0.00 O ATOM 193 OE2 GLU A 17 6.015 -2.296 -0.597 1.00 0.00 O ATOM 0 H GLU A 17 3.136 -4.265 2.214 1.00 0.00 H new ATOM 0 HA GLU A 17 5.959 -4.655 2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.214 -2.385 3.490 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.942 -2.329 3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.129 -3.034 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.209 -1.364 1.441 1.00 0.00 H new ATOM 200 N CYS A 18 4.098 -4.639 5.188 1.00 0.00 N ATOM 201 CA CYS A 18 4.091 -4.973 6.607 1.00 0.00 C ATOM 202 C CYS A 18 3.092 -6.089 6.898 1.00 0.00 C ATOM 203 O CYS A 18 3.383 -7.015 7.654 1.00 0.00 O ATOM 204 CB CYS A 18 3.749 -3.737 7.441 1.00 0.00 C ATOM 205 SG CYS A 18 2.180 -2.936 6.975 1.00 0.00 S ATOM 0 H CYS A 18 3.183 -4.395 4.808 1.00 0.00 H new ATOM 0 HA CYS A 18 5.088 -5.322 6.878 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.701 -4.023 8.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.557 -3.012 7.345 1.00 0.00 H new ATOM 0 HG CYS A 18 2.122 -2.814 5.682 1.00 0.00 H new ATOM 210 N GLY A 19 1.913 -5.993 6.291 1.00 0.00 N ATOM 211 CA GLY A 19 0.889 -7.001 6.498 1.00 0.00 C ATOM 212 C GLY A 19 -0.379 -6.425 7.096 1.00 0.00 C ATOM 213 O GLY A 19 -1.156 -7.139 7.731 1.00 0.00 O ATOM 0 H GLY A 19 1.649 -5.236 5.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.654 -7.477 5.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.277 -7.779 7.156 1.00 0.00 H new ATOM 217 N LYS A 20 -0.590 -5.128 6.896 1.00 0.00 N ATOM 218 CA LYS A 20 -1.772 -4.455 7.421 1.00 0.00 C ATOM 219 C LYS A 20 -3.019 -4.857 6.639 1.00 0.00 C ATOM 220 O LYS A 20 -2.959 -5.705 5.750 1.00 0.00 O ATOM 221 CB LYS A 20 -1.588 -2.937 7.362 1.00 0.00 C ATOM 222 CG LYS A 20 -0.898 -2.360 8.586 1.00 0.00 C ATOM 223 CD LYS A 20 -1.880 -2.126 9.721 1.00 0.00 C ATOM 224 CE LYS A 20 -1.163 -1.772 11.015 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.539 -2.966 11.649 1.00 0.00 N ATOM 0 H LYS A 20 0.043 -4.522 6.374 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.902 -4.759 8.460 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.007 -2.684 6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.564 -2.465 7.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.113 -3.040 8.917 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.414 -1.419 8.323 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.564 -1.322 9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.484 -3.021 9.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.395 -1.026 10.812 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.871 -1.320 11.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.134 -2.699 12.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.261 -3.702 11.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.214 -3.333 11.033 1.00 0.00 H new ATOM 239 N ASN A 21 -4.147 -4.240 6.976 1.00 0.00 N ATOM 240 CA ASN A 21 -5.408 -4.534 6.305 1.00 0.00 C ATOM 241 C ASN A 21 -6.178 -3.250 6.008 1.00 0.00 C ATOM 242 O ASN A 21 -6.160 -2.306 6.798 1.00 0.00 O ATOM 243 CB ASN A 21 -6.263 -5.467 7.165 1.00 0.00 C ATOM 244 CG ASN A 21 -7.278 -6.240 6.346 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.486 -6.086 6.527 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.791 -7.079 5.439 1.00 0.00 N ATOM 0 H ASN A 21 -4.214 -3.534 7.709 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.181 -5.028 5.360 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.615 -6.168 7.691 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.782 -4.882 7.924 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.426 -7.627 4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.782 -7.175 5.323 1.00 0.00 H new ATOM 253 N PHE A 22 -6.854 -3.223 4.864 1.00 0.00 N ATOM 254 CA PHE A 22 -7.630 -2.056 4.462 1.00 0.00 C ATOM 255 C PHE A 22 -8.775 -2.457 3.536 1.00 0.00 C ATOM 256 O PHE A 22 -8.550 -2.881 2.402 1.00 0.00 O ATOM 257 CB PHE A 22 -6.730 -1.034 3.766 1.00 0.00 C ATOM 258 CG PHE A 22 -5.480 -0.713 4.535 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.340 -1.487 4.385 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.445 0.362 5.408 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.190 -1.195 5.092 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.296 0.660 6.118 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.167 -0.119 5.958 1.00 0.00 C ATOM 0 H PHE A 22 -6.880 -3.996 4.199 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.053 -1.605 5.360 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.454 -1.415 2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.294 -0.115 3.605 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.351 -2.328 3.708 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.325 0.975 5.536 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.309 -1.808 4.968 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.282 1.500 6.796 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.268 0.113 6.509 1.00 0.00 H new ATOM 273 N CYS A 23 -10.001 -2.319 4.028 1.00 0.00 N ATOM 274 CA CYS A 23 -11.182 -2.668 3.246 1.00 0.00 C ATOM 275 C CYS A 23 -11.164 -1.966 1.892 1.00 0.00 C ATOM 276 O CYS A 23 -11.491 -2.564 0.867 1.00 0.00 O ATOM 277 CB CYS A 23 -12.453 -2.297 4.010 1.00 0.00 C ATOM 278 SG CYS A 23 -12.882 -3.451 5.335 1.00 0.00 S ATOM 0 H CYS A 23 -10.203 -1.968 4.964 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.170 -3.745 3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.330 -1.301 4.436 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.284 -2.243 3.307 1.00 0.00 H new ATOM 0 HG CYS A 23 -13.970 -3.051 5.924 1.00 0.00 H new ATOM 284 N TYR A 24 -10.783 -0.693 1.897 1.00 0.00 N ATOM 285 CA TYR A 24 -10.727 0.092 0.670 1.00 0.00 C ATOM 286 C TYR A 24 -9.283 0.332 0.242 1.00 0.00 C ATOM 287 O TYR A 24 -8.469 0.836 1.018 1.00 0.00 O ATOM 288 CB TYR A 24 -11.442 1.430 0.863 1.00 0.00 C ATOM 289 CG TYR A 24 -11.386 1.948 2.283 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.058 1.294 3.308 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.660 3.089 2.599 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.010 1.764 4.607 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.605 3.565 3.894 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.282 2.899 4.895 1.00 0.00 C ATOM 295 OH TYR A 24 -11.231 3.369 6.187 1.00 0.00 O ATOM 0 H TYR A 24 -10.509 -0.183 2.737 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.231 -0.472 -0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.997 2.170 0.198 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.485 1.321 0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.627 0.404 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.129 3.613 1.818 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.540 1.245 5.392 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.035 4.454 4.122 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.676 4.176 6.220 1.00 0.00 H new ATOM 305 N ILE A 25 -8.971 -0.032 -0.997 1.00 0.00 N ATOM 306 CA ILE A 25 -7.626 0.145 -1.530 1.00 0.00 C ATOM 307 C ILE A 25 -7.112 1.557 -1.268 1.00 0.00 C ATOM 308 O ILE A 25 -5.945 1.750 -0.930 1.00 0.00 O ATOM 309 CB ILE A 25 -7.579 -0.134 -3.044 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.175 -0.578 -3.459 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.002 1.102 -3.824 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.926 -2.057 -3.263 1.00 0.00 C ATOM 0 H ILE A 25 -9.632 -0.452 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.986 -0.573 -1.017 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.277 -0.940 -3.272 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.019 -0.328 -4.508 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.440 -0.015 -2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.964 0.889 -4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.019 1.378 -3.545 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.327 1.926 -3.594 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.911 -2.300 -3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.050 -2.310 -2.210 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.638 -2.628 -3.860 1.00 0.00 H new ATOM 324 N SER A 26 -7.993 2.540 -1.425 1.00 0.00 N ATOM 325 CA SER A 26 -7.628 3.935 -1.208 1.00 0.00 C ATOM 326 C SER A 26 -6.850 4.096 0.094 1.00 0.00 C ATOM 327 O SER A 26 -5.805 4.745 0.129 1.00 0.00 O ATOM 328 CB SER A 26 -8.881 4.813 -1.178 1.00 0.00 C ATOM 329 OG SER A 26 -8.605 6.075 -0.597 1.00 0.00 O ATOM 0 H SER A 26 -8.964 2.396 -1.702 1.00 0.00 H new ATOM 0 HA SER A 26 -6.991 4.251 -2.034 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.257 4.950 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.666 4.312 -0.612 1.00 0.00 H new ATOM 0 HG SER A 26 -9.421 6.618 -0.591 1.00 0.00 H new ATOM 335 N ALA A 27 -7.367 3.500 1.163 1.00 0.00 N ATOM 336 CA ALA A 27 -6.721 3.575 2.468 1.00 0.00 C ATOM 337 C ALA A 27 -5.309 3.003 2.414 1.00 0.00 C ATOM 338 O ALA A 27 -4.355 3.631 2.876 1.00 0.00 O ATOM 339 CB ALA A 27 -7.551 2.842 3.511 1.00 0.00 C ATOM 0 H ALA A 27 -8.232 2.959 1.151 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.649 4.625 2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.057 2.906 4.480 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.539 3.298 3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.653 1.795 3.225 1.00 0.00 H new ATOM 345 N LEU A 28 -5.181 1.807 1.849 1.00 0.00 N ATOM 346 CA LEU A 28 -3.884 1.149 1.736 1.00 0.00 C ATOM 347 C LEU A 28 -2.878 2.048 1.025 1.00 0.00 C ATOM 348 O LEU A 28 -1.725 2.159 1.443 1.00 0.00 O ATOM 349 CB LEU A 28 -4.026 -0.174 0.981 1.00 0.00 C ATOM 350 CG LEU A 28 -2.755 -0.709 0.321 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.734 -1.110 1.375 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.080 -1.889 -0.584 1.00 0.00 C ATOM 0 H LEU A 28 -5.960 1.273 1.462 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.516 0.948 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.396 -0.928 1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.787 -0.050 0.211 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.324 0.085 -0.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.836 -1.488 0.886 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.478 -0.242 1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.155 -1.887 2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.164 -2.257 -1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.535 -2.685 0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.775 -1.571 -1.361 1.00 0.00 H new ATOM 364 N ARG A 29 -3.322 2.690 -0.051 1.00 0.00 N ATOM 365 CA ARG A 29 -2.460 3.580 -0.820 1.00 0.00 C ATOM 366 C ARG A 29 -1.931 4.713 0.054 1.00 0.00 C ATOM 367 O ARG A 29 -0.812 5.189 -0.140 1.00 0.00 O ATOM 368 CB ARG A 29 -3.223 4.156 -2.014 1.00 0.00 C ATOM 369 CG ARG A 29 -3.936 3.104 -2.847 1.00 0.00 C ATOM 370 CD ARG A 29 -3.048 2.581 -3.964 1.00 0.00 C ATOM 371 NE ARG A 29 -3.825 2.135 -5.118 1.00 0.00 N ATOM 372 CZ ARG A 29 -4.330 2.960 -6.028 1.00 0.00 C ATOM 373 NH1 ARG A 29 -4.140 4.268 -5.919 1.00 0.00 N ATOM 374 NH2 ARG A 29 -5.026 2.478 -7.049 1.00 0.00 N ATOM 0 H ARG A 29 -4.273 2.610 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.612 3.000 -1.185 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.955 4.878 -1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.526 4.701 -2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.241 2.277 -2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.845 3.530 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.356 3.364 -4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.446 1.753 -3.591 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.989 1.135 -5.231 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.605 4.642 -5.135 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.529 4.900 -6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.174 1.473 -7.136 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.413 3.113 -7.747 1.00 0.00 H new ATOM 388 N ILE A 30 -2.742 5.139 1.016 1.00 0.00 N ATOM 389 CA ILE A 30 -2.355 6.216 1.920 1.00 0.00 C ATOM 390 C ILE A 30 -1.337 5.732 2.947 1.00 0.00 C ATOM 391 O ILE A 30 -0.390 6.444 3.282 1.00 0.00 O ATOM 392 CB ILE A 30 -3.575 6.797 2.658 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.583 7.364 1.656 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.136 7.872 3.641 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.948 7.624 2.252 1.00 0.00 C ATOM 0 H ILE A 30 -3.671 4.755 1.190 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.906 6.997 1.307 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.058 5.996 3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.191 8.295 1.247 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.686 6.668 0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.009 8.273 4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.452 7.440 4.371 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.632 8.674 3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.610 8.025 1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.361 6.691 2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.859 8.344 3.066 1.00 0.00 H new ATOM 407 N HIS A 31 -1.537 4.514 3.442 1.00 0.00 N ATOM 408 CA HIS A 31 -0.635 3.933 4.430 1.00 0.00 C ATOM 409 C HIS A 31 0.715 3.597 3.802 1.00 0.00 C ATOM 410 O HIS A 31 1.764 3.855 4.391 1.00 0.00 O ATOM 411 CB HIS A 31 -1.254 2.675 5.040 1.00 0.00 C ATOM 412 CG HIS A 31 -0.242 1.690 5.537 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.426 1.836 6.735 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.215 0.538 4.992 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.250 0.818 6.904 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.141 0.016 5.861 1.00 0.00 N ATOM 0 H HIS A 31 -2.315 3.911 3.175 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.476 4.669 5.218 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.904 2.964 5.866 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.884 2.191 4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.092 0.109 4.049 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.902 0.667 7.751 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.660 -0.851 5.723 1.00 0.00 H new ATOM 424 N GLN A 32 0.678 3.021 2.605 1.00 0.00 N ATOM 425 CA GLN A 32 1.898 2.649 1.899 1.00 0.00 C ATOM 426 C GLN A 32 2.914 3.786 1.933 1.00 0.00 C ATOM 427 O GLN A 32 4.122 3.552 1.896 1.00 0.00 O ATOM 428 CB GLN A 32 1.580 2.275 0.450 1.00 0.00 C ATOM 429 CG GLN A 32 1.033 0.866 0.291 1.00 0.00 C ATOM 430 CD GLN A 32 1.098 0.373 -1.141 1.00 0.00 C ATOM 431 OE1 GLN A 32 1.718 -0.651 -1.430 1.00 0.00 O ATOM 432 NE2 GLN A 32 0.457 1.102 -2.048 1.00 0.00 N ATOM 0 H GLN A 32 -0.183 2.802 2.104 1.00 0.00 H new ATOM 0 HA GLN A 32 2.331 1.785 2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.855 2.984 0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.485 2.374 -0.149 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.597 0.187 0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.002 0.841 0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.044 1.944 -1.764 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.466 0.820 -3.028 1.00 0.00 H new ATOM 441 N ARG A 33 2.416 5.016 2.001 1.00 0.00 N ATOM 442 CA ARG A 33 3.281 6.189 2.038 1.00 0.00 C ATOM 443 C ARG A 33 4.340 6.050 3.128 1.00 0.00 C ATOM 444 O ARG A 33 5.489 6.456 2.948 1.00 0.00 O ATOM 445 CB ARG A 33 2.453 7.453 2.276 1.00 0.00 C ATOM 446 CG ARG A 33 1.462 7.750 1.162 1.00 0.00 C ATOM 447 CD ARG A 33 0.542 8.904 1.528 1.00 0.00 C ATOM 448 NE ARG A 33 -0.239 9.365 0.384 1.00 0.00 N ATOM 449 CZ ARG A 33 -1.366 10.061 0.495 1.00 0.00 C ATOM 450 NH1 ARG A 33 -1.840 10.374 1.693 1.00 0.00 N ATOM 451 NH2 ARG A 33 -2.020 10.446 -0.594 1.00 0.00 N ATOM 0 H ARG A 33 1.418 5.226 2.032 1.00 0.00 H new ATOM 0 HA ARG A 33 3.784 6.268 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.910 7.350 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.126 8.303 2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.003 7.991 0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.867 6.860 0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.133 8.591 2.325 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.135 9.731 1.919 1.00 0.00 H new ATOM 0 HE ARG A 33 0.099 9.141 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.340 10.081 2.532 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.705 10.908 1.776 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.658 10.208 -1.517 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.885 10.980 -0.508 1.00 0.00 H new ATOM 465 N VAL A 34 3.946 5.474 4.259 1.00 0.00 N ATOM 466 CA VAL A 34 4.861 5.280 5.377 1.00 0.00 C ATOM 467 C VAL A 34 6.054 4.423 4.970 1.00 0.00 C ATOM 468 O VAL A 34 7.155 4.581 5.499 1.00 0.00 O ATOM 469 CB VAL A 34 4.152 4.618 6.574 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.857 5.347 6.897 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.889 3.147 6.290 1.00 0.00 C ATOM 0 H VAL A 34 2.999 5.134 4.425 1.00 0.00 H new ATOM 0 HA VAL A 34 5.212 6.269 5.673 1.00 0.00 H new ATOM 0 HB VAL A 34 4.805 4.685 7.444 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.370 4.865 7.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.076 6.385 7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.195 5.314 6.032 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.388 2.695 7.146 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.255 3.054 5.408 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.835 2.636 6.112 1.00 0.00 H new ATOM 481 N HIS A 35 5.828 3.515 4.026 1.00 0.00 N ATOM 482 CA HIS A 35 6.886 2.633 3.546 1.00 0.00 C ATOM 483 C HIS A 35 7.800 3.363 2.566 1.00 0.00 C ATOM 484 O HIS A 35 8.985 3.049 2.457 1.00 0.00 O ATOM 485 CB HIS A 35 6.283 1.398 2.875 1.00 0.00 C ATOM 486 CG HIS A 35 5.638 0.448 3.837 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.355 -0.427 4.625 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.335 0.241 4.137 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.521 -1.133 5.367 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.289 -0.746 5.090 1.00 0.00 N ATOM 0 H HIS A 35 4.923 3.371 3.579 1.00 0.00 H new ATOM 0 HA HIS A 35 7.480 2.319 4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.543 1.718 2.142 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.066 0.873 2.329 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.371 -0.515 4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.489 0.756 3.707 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.799 -1.896 6.079 1.00 0.00 H new