USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 168:sc= 0.125 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.356 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.32 X(o=-5.2,f=-5.4) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.217 K(o=-5.2,f=-7.1!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.39 X(o=-5.2,f=-5.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0599 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.323 -1.196 -0.151 1.00 0.00 N ATOM 141 CA TYR A 13 -6.108 -0.502 -0.560 1.00 0.00 C ATOM 142 C TYR A 13 -4.867 -1.246 -0.078 1.00 0.00 C ATOM 143 O TYR A 13 -4.810 -1.706 1.063 1.00 0.00 O ATOM 144 CB TYR A 13 -6.104 0.927 -0.015 1.00 0.00 C ATOM 145 CG TYR A 13 -7.471 1.572 0.006 1.00 0.00 C ATOM 146 CD1 TYR A 13 -8.008 2.145 -1.141 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.226 1.609 1.171 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.256 2.736 -1.127 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.476 2.196 1.194 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.987 2.758 0.043 1.00 0.00 C ATOM 151 OH TYR A 13 -11.231 3.345 0.062 1.00 0.00 O ATOM 0 HA TYR A 13 -6.088 -0.468 -1.649 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.700 0.919 0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.434 1.536 -0.621 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.439 2.128 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.829 1.171 2.075 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.658 3.178 -2.027 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.050 2.215 2.109 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.612 3.274 0.962 1.00 0.00 H new ATOM 161 N ILE A 14 -3.875 -1.360 -0.955 1.00 0.00 N ATOM 162 CA ILE A 14 -2.634 -2.047 -0.619 1.00 0.00 C ATOM 163 C ILE A 14 -1.436 -1.369 -1.276 1.00 0.00 C ATOM 164 O ILE A 14 -1.381 -1.230 -2.498 1.00 0.00 O ATOM 165 CB ILE A 14 -2.674 -3.525 -1.050 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.821 -4.253 -0.346 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.345 -4.201 -0.747 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.177 -3.980 -0.958 1.00 0.00 C ATOM 0 H ILE A 14 -3.907 -0.986 -1.903 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.528 -1.996 0.465 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.846 -3.570 -2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.629 -5.326 -0.371 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.839 -3.957 0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.389 -5.245 -1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.547 -3.694 -1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.146 -4.149 0.323 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.942 -4.529 -0.408 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.390 -2.912 -0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.178 -4.302 -1.999 1.00 0.00 H new ATOM 180 N CYS A 15 -0.477 -0.951 -0.457 1.00 0.00 N ATOM 181 CA CYS A 15 0.722 -0.290 -0.957 1.00 0.00 C ATOM 182 C CYS A 15 1.367 -1.104 -2.074 1.00 0.00 C ATOM 183 O CYS A 15 1.555 -2.315 -1.947 1.00 0.00 O ATOM 184 CB CYS A 15 1.724 -0.078 0.179 1.00 0.00 C ATOM 185 SG CYS A 15 3.127 0.999 -0.258 1.00 0.00 S ATOM 0 H CYS A 15 -0.507 -1.059 0.557 1.00 0.00 H new ATOM 0 HA CYS A 15 0.430 0.680 -1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.202 0.352 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.109 -1.048 0.495 1.00 0.00 H new ATOM 0 HG CYS A 15 3.779 1.320 0.820 1.00 0.00 H new ATOM 190 N THR A 16 1.704 -0.432 -3.171 1.00 0.00 N ATOM 191 CA THR A 16 2.327 -1.092 -4.311 1.00 0.00 C ATOM 192 C THR A 16 3.820 -0.792 -4.372 1.00 0.00 C ATOM 193 O THR A 16 4.391 -0.650 -5.453 1.00 0.00 O ATOM 194 CB THR A 16 1.673 -0.659 -5.637 1.00 0.00 C ATOM 195 OG1 THR A 16 1.687 0.769 -5.746 1.00 0.00 O ATOM 196 CG2 THR A 16 0.242 -1.166 -5.725 1.00 0.00 C ATOM 0 H THR A 16 1.555 0.570 -3.293 1.00 0.00 H new ATOM 0 HA THR A 16 2.180 -2.163 -4.175 1.00 0.00 H new ATOM 0 HB THR A 16 2.245 -1.091 -6.458 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.271 1.037 -6.592 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.199 -0.848 -6.670 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.238 -2.255 -5.671 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.340 -0.759 -4.898 1.00 0.00 H new ATOM 204 N VAL A 17 4.448 -0.698 -3.204 1.00 0.00 N ATOM 205 CA VAL A 17 5.877 -0.416 -3.125 1.00 0.00 C ATOM 206 C VAL A 17 6.591 -1.441 -2.251 1.00 0.00 C ATOM 207 O VAL A 17 7.622 -1.992 -2.637 1.00 0.00 O ATOM 208 CB VAL A 17 6.141 0.993 -2.563 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.635 1.242 -2.425 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.496 2.048 -3.450 1.00 0.00 C ATOM 0 H VAL A 17 3.990 -0.813 -2.300 1.00 0.00 H new ATOM 0 HA VAL A 17 6.268 -0.473 -4.141 1.00 0.00 H new ATOM 0 HB VAL A 17 5.693 1.060 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.802 2.243 -2.026 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.066 0.505 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.110 1.157 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.692 3.038 -3.039 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.913 1.983 -4.455 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.420 1.879 -3.493 1.00 0.00 H new ATOM 220 N CYS A 18 6.036 -1.694 -1.070 1.00 0.00 N ATOM 221 CA CYS A 18 6.618 -2.653 -0.140 1.00 0.00 C ATOM 222 C CYS A 18 5.732 -3.888 -0.005 1.00 0.00 C ATOM 223 O CYS A 18 6.223 -5.014 0.058 1.00 0.00 O ATOM 224 CB CYS A 18 6.822 -2.006 1.231 1.00 0.00 C ATOM 225 SG CYS A 18 5.285 -1.417 2.012 1.00 0.00 S ATOM 0 H CYS A 18 5.183 -1.247 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 18 7.585 -2.963 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.300 -2.727 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.508 -1.166 1.126 1.00 0.00 H new ATOM 0 HG CYS A 18 4.632 -0.667 1.174 1.00 0.00 H new ATOM 230 N GLY A 19 4.422 -3.667 0.038 1.00 0.00 N ATOM 231 CA GLY A 19 3.487 -4.770 0.165 1.00 0.00 C ATOM 232 C GLY A 19 2.715 -4.729 1.469 1.00 0.00 C ATOM 233 O GLY A 19 2.592 -5.742 2.158 1.00 0.00 O ATOM 0 H GLY A 19 3.991 -2.744 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.786 -4.746 -0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.030 -5.712 0.098 1.00 0.00 H new ATOM 237 N LYS A 20 2.195 -3.555 1.810 1.00 0.00 N ATOM 238 CA LYS A 20 1.431 -3.385 3.040 1.00 0.00 C ATOM 239 C LYS A 20 -0.036 -3.101 2.735 1.00 0.00 C ATOM 240 O LYS A 20 -0.360 -2.477 1.725 1.00 0.00 O ATOM 241 CB LYS A 20 2.019 -2.245 3.876 1.00 0.00 C ATOM 242 CG LYS A 20 1.363 -2.089 5.237 1.00 0.00 C ATOM 243 CD LYS A 20 2.244 -1.302 6.193 1.00 0.00 C ATOM 244 CE LYS A 20 3.400 -2.145 6.708 1.00 0.00 C ATOM 245 NZ LYS A 20 2.972 -3.070 7.793 1.00 0.00 N ATOM 0 H LYS A 20 2.289 -2.707 1.251 1.00 0.00 H new ATOM 0 HA LYS A 20 1.492 -4.314 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.086 -2.420 4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.918 -1.311 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.404 -1.583 5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.156 -3.073 5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.634 -0.419 5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.646 -0.950 7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.824 -2.721 5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.189 -1.491 7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.789 -3.627 8.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.591 -2.519 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.237 -3.711 7.433 1.00 0.00 H new ATOM 259 N ALA A 21 -0.919 -3.562 3.614 1.00 0.00 N ATOM 260 CA ALA A 21 -2.351 -3.354 3.440 1.00 0.00 C ATOM 261 C ALA A 21 -2.888 -2.352 4.456 1.00 0.00 C ATOM 262 O ALA A 21 -2.526 -2.390 5.632 1.00 0.00 O ATOM 263 CB ALA A 21 -3.094 -4.677 3.557 1.00 0.00 C ATOM 0 H ALA A 21 -0.668 -4.082 4.454 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.515 -2.944 2.443 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.163 -4.507 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.738 -5.363 2.789 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.914 -5.109 4.541 1.00 0.00 H new ATOM 269 N PHE A 22 -3.753 -1.455 3.995 1.00 0.00 N ATOM 270 CA PHE A 22 -4.339 -0.440 4.864 1.00 0.00 C ATOM 271 C PHE A 22 -5.854 -0.381 4.686 1.00 0.00 C ATOM 272 O PHE A 22 -6.357 -0.306 3.565 1.00 0.00 O ATOM 273 CB PHE A 22 -3.726 0.930 4.569 1.00 0.00 C ATOM 274 CG PHE A 22 -2.277 1.033 4.951 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.285 0.607 4.081 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.906 1.555 6.180 1.00 0.00 C ATOM 277 CE1 PHE A 22 0.048 0.700 4.431 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.573 1.650 6.535 1.00 0.00 C ATOM 279 CZ PHE A 22 0.405 1.223 5.659 1.00 0.00 C ATOM 0 H PHE A 22 -4.064 -1.410 3.025 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.122 -0.712 5.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.829 1.144 3.505 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.290 1.694 5.104 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.557 0.198 3.119 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.667 1.892 6.869 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.811 0.364 3.745 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.297 2.058 7.496 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.447 1.298 5.933 1.00 0.00 H new ATOM 289 N THR A 23 -6.576 -0.416 5.801 1.00 0.00 N ATOM 290 CA THR A 23 -8.032 -0.368 5.771 1.00 0.00 C ATOM 291 C THR A 23 -8.527 0.964 5.218 1.00 0.00 C ATOM 292 O THR A 23 -9.245 1.004 4.219 1.00 0.00 O ATOM 293 CB THR A 23 -8.631 -0.583 7.173 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.023 0.314 8.109 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.429 -2.019 7.634 1.00 0.00 C ATOM 0 H THR A 23 -6.176 -0.477 6.737 1.00 0.00 H new ATOM 0 HA THR A 23 -8.361 -1.175 5.116 1.00 0.00 H new ATOM 0 HB THR A 23 -9.701 -0.382 7.121 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.411 0.172 8.998 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.860 -2.146 8.627 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.919 -2.698 6.936 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.363 -2.243 7.670 1.00 0.00 H new ATOM 303 N ASP A 24 -8.138 2.052 5.873 1.00 0.00 N ATOM 304 CA ASP A 24 -8.541 3.387 5.446 1.00 0.00 C ATOM 305 C ASP A 24 -7.528 3.972 4.467 1.00 0.00 C ATOM 306 O ASP A 24 -6.357 4.152 4.802 1.00 0.00 O ATOM 307 CB ASP A 24 -8.691 4.309 6.656 1.00 0.00 C ATOM 308 CG ASP A 24 -10.044 4.172 7.325 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.688 3.115 7.151 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.460 5.120 8.023 1.00 0.00 O ATOM 0 H ASP A 24 -7.544 2.036 6.702 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.503 3.306 4.940 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.907 4.085 7.379 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.548 5.343 6.341 1.00 0.00 H new ATOM 315 N ARG A 25 -7.987 4.267 3.255 1.00 0.00 N ATOM 316 CA ARG A 25 -7.121 4.830 2.226 1.00 0.00 C ATOM 317 C ARG A 25 -6.157 5.850 2.825 1.00 0.00 C ATOM 318 O ARG A 25 -4.939 5.713 2.706 1.00 0.00 O ATOM 319 CB ARG A 25 -7.958 5.488 1.128 1.00 0.00 C ATOM 320 CG ARG A 25 -7.127 6.095 0.009 1.00 0.00 C ATOM 321 CD ARG A 25 -7.830 7.286 -0.624 1.00 0.00 C ATOM 322 NE ARG A 25 -8.062 8.360 0.338 1.00 0.00 N ATOM 323 CZ ARG A 25 -8.215 9.634 -0.005 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.161 9.991 -1.281 1.00 0.00 N ATOM 325 NH2 ARG A 25 -8.422 10.553 0.928 1.00 0.00 N ATOM 0 H ARG A 25 -8.954 4.125 2.962 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.539 4.017 1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.635 4.746 0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.577 6.267 1.573 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.160 6.409 0.402 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.932 5.339 -0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.229 7.664 -1.451 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.783 6.963 -1.044 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.109 8.118 1.328 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.002 9.287 -2.001 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.279 10.970 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.464 10.282 1.910 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.539 11.531 0.663 1.00 0.00 H new ATOM 339 N SER A 26 -6.710 6.872 3.470 1.00 0.00 N ATOM 340 CA SER A 26 -5.900 7.918 4.084 1.00 0.00 C ATOM 341 C SER A 26 -4.600 7.343 4.638 1.00 0.00 C ATOM 342 O SER A 26 -3.510 7.765 4.256 1.00 0.00 O ATOM 343 CB SER A 26 -6.683 8.608 5.203 1.00 0.00 C ATOM 344 OG SER A 26 -7.858 9.221 4.700 1.00 0.00 O ATOM 0 H SER A 26 -7.716 6.998 3.581 1.00 0.00 H new ATOM 0 HA SER A 26 -5.655 8.652 3.316 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.949 7.879 5.968 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.054 9.358 5.682 1.00 0.00 H new ATOM 0 HG SER A 26 -8.342 9.653 5.435 1.00 0.00 H new ATOM 350 N ASN A 27 -4.726 6.376 5.541 1.00 0.00 N ATOM 351 CA ASN A 27 -3.561 5.742 6.149 1.00 0.00 C ATOM 352 C ASN A 27 -2.516 5.397 5.093 1.00 0.00 C ATOM 353 O ASN A 27 -1.349 5.772 5.212 1.00 0.00 O ATOM 354 CB ASN A 27 -3.978 4.477 6.903 1.00 0.00 C ATOM 355 CG ASN A 27 -4.738 4.788 8.178 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.953 5.952 8.518 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.149 3.745 8.891 1.00 0.00 N ATOM 0 H ASN A 27 -5.622 6.014 5.868 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.120 6.448 6.853 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.599 3.859 6.255 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.090 3.893 7.146 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.665 3.892 9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.948 2.798 8.571 1.00 0.00 H new ATOM 364 N LEU A 28 -2.943 4.680 4.059 1.00 0.00 N ATOM 365 CA LEU A 28 -2.045 4.284 2.980 1.00 0.00 C ATOM 366 C LEU A 28 -1.232 5.476 2.483 1.00 0.00 C ATOM 367 O LEU A 28 -0.007 5.404 2.380 1.00 0.00 O ATOM 368 CB LEU A 28 -2.841 3.678 1.823 1.00 0.00 C ATOM 369 CG LEU A 28 -2.046 3.354 0.558 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.020 2.266 0.836 1.00 0.00 C ATOM 371 CD2 LEU A 28 -2.981 2.933 -0.566 1.00 0.00 C ATOM 0 H LEU A 28 -3.905 4.361 3.945 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.356 3.535 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.315 2.762 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.641 4.369 1.558 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.516 4.253 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.464 2.049 -0.076 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.331 2.605 1.609 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.529 1.364 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.398 2.706 -1.459 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.539 2.047 -0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.677 3.743 -0.783 1.00 0.00 H new ATOM 383 N ILE A 29 -1.921 6.570 2.178 1.00 0.00 N ATOM 384 CA ILE A 29 -1.263 7.778 1.696 1.00 0.00 C ATOM 385 C ILE A 29 -0.194 8.250 2.676 1.00 0.00 C ATOM 386 O ILE A 29 0.920 8.592 2.280 1.00 0.00 O ATOM 387 CB ILE A 29 -2.274 8.917 1.468 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.384 8.460 0.519 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.569 10.147 0.915 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.685 9.210 0.706 1.00 0.00 C ATOM 0 H ILE A 29 -2.935 6.645 2.256 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.794 7.524 0.745 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.726 9.180 2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.046 8.586 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.563 7.395 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.296 10.944 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.811 10.481 1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.094 9.898 -0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.426 8.834 0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.046 9.064 1.724 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.521 10.273 0.528 1.00 0.00 H new ATOM 402 N LYS A 30 -0.541 8.265 3.959 1.00 0.00 N ATOM 403 CA LYS A 30 0.389 8.692 4.998 1.00 0.00 C ATOM 404 C LYS A 30 1.560 7.722 5.112 1.00 0.00 C ATOM 405 O LYS A 30 2.677 8.118 5.448 1.00 0.00 O ATOM 406 CB LYS A 30 -0.333 8.798 6.343 1.00 0.00 C ATOM 407 CG LYS A 30 0.587 9.148 7.500 1.00 0.00 C ATOM 408 CD LYS A 30 -0.195 9.399 8.779 1.00 0.00 C ATOM 409 CE LYS A 30 -1.042 10.658 8.676 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.473 11.147 10.015 1.00 0.00 N ATOM 0 H LYS A 30 -1.460 7.986 4.304 1.00 0.00 H new ATOM 0 HA LYS A 30 0.778 9.672 4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.114 9.555 6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.827 7.850 6.556 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.297 8.336 7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.168 10.035 7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.837 8.543 8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.496 9.491 9.617 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.473 11.438 8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.920 10.456 8.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.048 12.006 9.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.037 10.412 10.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.635 11.364 10.591 1.00 0.00 H new ATOM 424 N HIS A 31 1.299 6.449 4.829 1.00 0.00 N ATOM 425 CA HIS A 31 2.333 5.423 4.898 1.00 0.00 C ATOM 426 C HIS A 31 3.367 5.618 3.793 1.00 0.00 C ATOM 427 O HIS A 31 4.566 5.457 4.017 1.00 0.00 O ATOM 428 CB HIS A 31 1.709 4.032 4.788 1.00 0.00 C ATOM 429 CG HIS A 31 2.662 2.983 4.304 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.529 2.311 5.139 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.882 2.492 3.062 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.241 1.452 4.432 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.868 1.542 3.168 1.00 0.00 N ATOM 0 H HIS A 31 0.381 6.104 4.550 1.00 0.00 H new ATOM 0 HA HIS A 31 2.835 5.513 5.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.323 3.738 5.764 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.857 4.078 4.109 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.608 2.455 6.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.376 2.792 2.156 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.999 0.789 4.821 1.00 0.00 H new ATOM 441 N GLN A 32 2.893 5.965 2.600 1.00 0.00 N ATOM 442 CA GLN A 32 3.777 6.180 1.461 1.00 0.00 C ATOM 443 C GLN A 32 4.865 7.195 1.799 1.00 0.00 C ATOM 444 O GLN A 32 5.962 7.153 1.244 1.00 0.00 O ATOM 445 CB GLN A 32 2.975 6.659 0.250 1.00 0.00 C ATOM 446 CG GLN A 32 1.875 5.698 -0.170 1.00 0.00 C ATOM 447 CD GLN A 32 2.349 4.673 -1.180 1.00 0.00 C ATOM 448 OE1 GLN A 32 3.482 4.195 -1.112 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.483 4.328 -2.126 1.00 0.00 N ATOM 0 H GLN A 32 1.903 6.103 2.398 1.00 0.00 H new ATOM 0 HA GLN A 32 4.254 5.230 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.532 7.628 0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.654 6.809 -0.589 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.492 5.184 0.711 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.046 6.264 -0.595 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.554 4.749 -2.145 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.747 3.642 -2.833 1.00 0.00 H new ATOM 458 N LYS A 33 4.552 8.106 2.714 1.00 0.00 N ATOM 459 CA LYS A 33 5.502 9.132 3.129 1.00 0.00 C ATOM 460 C LYS A 33 6.851 8.513 3.483 1.00 0.00 C ATOM 461 O LYS A 33 7.869 9.204 3.524 1.00 0.00 O ATOM 462 CB LYS A 33 4.954 9.908 4.328 1.00 0.00 C ATOM 463 CG LYS A 33 3.808 10.840 3.978 1.00 0.00 C ATOM 464 CD LYS A 33 3.005 11.224 5.209 1.00 0.00 C ATOM 465 CE LYS A 33 1.910 12.225 4.871 1.00 0.00 C ATOM 466 NZ LYS A 33 1.467 12.989 6.070 1.00 0.00 N ATOM 0 H LYS A 33 3.647 8.155 3.183 1.00 0.00 H new ATOM 0 HA LYS A 33 5.645 9.819 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.617 9.200 5.085 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.761 10.490 4.773 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.201 11.739 3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.154 10.357 3.252 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.560 10.331 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.670 11.650 5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.273 12.918 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.058 11.699 4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.721 13.660 5.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.096 12.330 6.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.274 13.511 6.467 1.00 0.00 H new ATOM 480 N ILE A 34 6.850 7.209 3.736 1.00 0.00 N ATOM 481 CA ILE A 34 8.074 6.498 4.083 1.00 0.00 C ATOM 482 C ILE A 34 8.908 6.200 2.842 1.00 0.00 C ATOM 483 O ILE A 34 10.139 6.214 2.889 1.00 0.00 O ATOM 484 CB ILE A 34 7.770 5.177 4.813 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.331 4.106 3.812 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.700 5.391 5.872 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.116 2.746 4.439 1.00 0.00 C ATOM 0 H ILE A 34 6.015 6.623 3.707 1.00 0.00 H new ATOM 0 HA ILE A 34 8.639 7.150 4.749 1.00 0.00 H new ATOM 0 HB ILE A 34 8.679 4.835 5.308 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.406 4.426 3.332 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.084 4.021 3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.496 4.448 6.379 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.048 6.126 6.598 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.787 5.753 5.399 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.806 2.036 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.045 2.405 4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.341 2.816 5.203 1.00 0.00 H new ATOM 499 N HIS A 35 8.230 5.932 1.730 1.00 0.00 N ATOM 500 CA HIS A 35 8.908 5.633 0.474 1.00 0.00 C ATOM 501 C HIS A 35 9.311 6.917 -0.245 1.00 0.00 C ATOM 502 O HIS A 35 10.302 6.948 -0.976 1.00 0.00 O ATOM 503 CB HIS A 35 8.007 4.791 -0.429 1.00 0.00 C ATOM 504 CG HIS A 35 7.469 3.563 0.239 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.275 2.620 0.841 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.198 3.127 0.400 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.523 1.656 1.341 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.258 1.940 1.088 1.00 0.00 N ATOM 0 H HIS A 35 7.212 5.916 1.674 1.00 0.00 H new ATOM 0 HA HIS A 35 9.811 5.067 0.703 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.173 5.404 -0.770 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.569 4.496 -1.315 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.293 2.660 0.892 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.303 3.621 0.052 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.882 0.784 1.867 1.00 0.00 H new