USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 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 130:sc= 0.00267 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= 0.617 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.03 K(o=-11,f=-12) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.105 K(o=-11,f=-15!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -8.72! C(o=-11!,f=-12!) 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+ 161:sc= -1.06 (180deg=-1.78!) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.188 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= -1.5 (180deg=-3.47!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 140 N TYR A 13 -7.185 -1.162 0.142 1.00 0.00 N ATOM 141 CA TYR A 13 -5.996 -0.369 -0.149 1.00 0.00 C ATOM 142 C TYR A 13 -4.729 -1.125 0.239 1.00 0.00 C ATOM 143 O TYR A 13 -4.606 -1.618 1.361 1.00 0.00 O ATOM 144 CB TYR A 13 -6.054 0.967 0.594 1.00 0.00 C ATOM 145 CG TYR A 13 -7.406 1.639 0.527 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.730 2.489 -0.524 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.360 1.425 1.514 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.964 3.106 -0.589 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.597 2.037 1.456 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.895 2.876 0.403 1.00 0.00 C ATOM 151 OH TYR A 13 -11.126 3.489 0.343 1.00 0.00 O ATOM 0 HA TYR A 13 -5.970 -0.179 -1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.790 0.804 1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.303 1.638 0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.004 2.670 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.131 0.769 2.341 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.199 3.765 -1.412 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.327 1.859 2.232 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.663 3.220 1.117 1.00 0.00 H new ATOM 161 N ILE A 14 -3.790 -1.212 -0.697 1.00 0.00 N ATOM 162 CA ILE A 14 -2.531 -1.906 -0.453 1.00 0.00 C ATOM 163 C ILE A 14 -1.378 -1.223 -1.179 1.00 0.00 C ATOM 164 O ILE A 14 -1.403 -1.067 -2.400 1.00 0.00 O ATOM 165 CB ILE A 14 -2.605 -3.378 -0.901 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.722 -4.107 -0.151 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.268 -4.068 -0.672 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.101 -3.836 -0.710 1.00 0.00 C ATOM 0 H ILE A 14 -3.877 -0.811 -1.631 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.353 -1.870 0.622 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.830 -3.408 -1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.530 -5.180 -0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.699 -3.810 0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.335 -5.107 -0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.493 -3.560 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.016 -4.031 0.388 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.843 -4.385 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.313 -2.768 -0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.142 -4.159 -1.750 1.00 0.00 H new ATOM 180 N CYS A 15 -0.365 -0.818 -0.420 1.00 0.00 N ATOM 181 CA CYS A 15 0.800 -0.153 -0.989 1.00 0.00 C ATOM 182 C CYS A 15 1.506 -1.057 -1.996 1.00 0.00 C ATOM 183 O CYS A 15 1.420 -2.283 -1.913 1.00 0.00 O ATOM 184 CB CYS A 15 1.774 0.253 0.119 1.00 0.00 C ATOM 185 SG CYS A 15 3.420 0.749 -0.483 1.00 0.00 S ATOM 0 H CYS A 15 -0.328 -0.939 0.592 1.00 0.00 H new ATOM 0 HA CYS A 15 0.458 0.742 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.341 1.079 0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.888 -0.581 0.811 1.00 0.00 H new ATOM 0 HG CYS A 15 3.749 1.890 0.045 1.00 0.00 H new ATOM 190 N THR A 16 2.204 -0.444 -2.946 1.00 0.00 N ATOM 191 CA THR A 16 2.924 -1.193 -3.969 1.00 0.00 C ATOM 192 C THR A 16 4.430 -1.132 -3.738 1.00 0.00 C ATOM 193 O THR A 16 5.154 -2.080 -4.041 1.00 0.00 O ATOM 194 CB THR A 16 2.611 -0.660 -5.380 1.00 0.00 C ATOM 195 OG1 THR A 16 3.229 -1.494 -6.367 1.00 0.00 O ATOM 196 CG2 THR A 16 3.101 0.771 -5.539 1.00 0.00 C ATOM 0 H THR A 16 2.286 0.569 -3.029 1.00 0.00 H new ATOM 0 HA THR A 16 2.590 -2.228 -3.897 1.00 0.00 H new ATOM 0 HB THR A 16 1.530 -0.674 -5.518 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.024 -1.149 -7.261 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.869 1.126 -6.543 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.607 1.408 -4.806 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.179 0.806 -5.382 1.00 0.00 H new ATOM 204 N VAL A 17 4.896 -0.010 -3.198 1.00 0.00 N ATOM 205 CA VAL A 17 6.316 0.174 -2.924 1.00 0.00 C ATOM 206 C VAL A 17 6.868 -0.977 -2.090 1.00 0.00 C ATOM 207 O VAL A 17 7.937 -1.513 -2.384 1.00 0.00 O ATOM 208 CB VAL A 17 6.578 1.500 -2.186 1.00 0.00 C ATOM 209 CG1 VAL A 17 8.062 1.666 -1.895 1.00 0.00 C ATOM 210 CG2 VAL A 17 6.051 2.674 -2.997 1.00 0.00 C ATOM 0 H VAL A 17 4.311 0.785 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 17 6.824 0.197 -3.888 1.00 0.00 H new ATOM 0 HB VAL A 17 6.046 1.477 -1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.227 2.609 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.405 0.841 -1.271 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.619 1.668 -2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.245 3.603 -2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.553 2.702 -3.964 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.978 2.559 -3.148 1.00 0.00 H new ATOM 220 N CYS A 18 6.133 -1.352 -1.049 1.00 0.00 N ATOM 221 CA CYS A 18 6.548 -2.440 -0.172 1.00 0.00 C ATOM 222 C CYS A 18 5.545 -3.589 -0.218 1.00 0.00 C ATOM 223 O CYS A 18 5.926 -4.758 -0.252 1.00 0.00 O ATOM 224 CB CYS A 18 6.697 -1.936 1.265 1.00 0.00 C ATOM 225 SG CYS A 18 5.171 -1.231 1.967 1.00 0.00 S ATOM 0 H CYS A 18 5.246 -0.918 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 18 7.512 -2.808 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.027 -2.761 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.481 -1.179 1.294 1.00 0.00 H new ATOM 0 HG CYS A 18 4.564 -0.523 1.062 1.00 0.00 H new ATOM 230 N GLY A 19 4.260 -3.246 -0.219 1.00 0.00 N ATOM 231 CA GLY A 19 3.222 -4.260 -0.262 1.00 0.00 C ATOM 232 C GLY A 19 2.502 -4.407 1.064 1.00 0.00 C ATOM 233 O GLY A 19 2.328 -5.518 1.565 1.00 0.00 O ATOM 0 H GLY A 19 3.920 -2.285 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.500 -4.004 -1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.664 -5.217 -0.540 1.00 0.00 H new ATOM 237 N LYS A 20 2.081 -3.283 1.635 1.00 0.00 N ATOM 238 CA LYS A 20 1.376 -3.290 2.911 1.00 0.00 C ATOM 239 C LYS A 20 -0.119 -3.060 2.708 1.00 0.00 C ATOM 240 O LYS A 20 -0.527 -2.354 1.786 1.00 0.00 O ATOM 241 CB LYS A 20 1.947 -2.216 3.839 1.00 0.00 C ATOM 242 CG LYS A 20 1.267 -2.161 5.196 1.00 0.00 C ATOM 243 CD LYS A 20 2.129 -1.445 6.223 1.00 0.00 C ATOM 244 CE LYS A 20 3.068 -2.409 6.932 1.00 0.00 C ATOM 245 NZ LYS A 20 4.129 -2.920 6.020 1.00 0.00 N ATOM 0 H LYS A 20 2.216 -2.355 1.233 1.00 0.00 H new ATOM 0 HA LYS A 20 1.516 -4.269 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.012 -2.400 3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.854 -1.243 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.309 -1.649 5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.056 -3.174 5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.710 -0.665 5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.490 -0.953 6.956 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.530 -1.907 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.496 -3.247 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.917 -3.300 6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.737 -3.673 5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.475 -2.144 5.421 1.00 0.00 H new ATOM 259 N ALA A 21 -0.929 -3.658 3.575 1.00 0.00 N ATOM 260 CA ALA A 21 -2.377 -3.514 3.492 1.00 0.00 C ATOM 261 C ALA A 21 -2.885 -2.491 4.502 1.00 0.00 C ATOM 262 O ALA A 21 -2.363 -2.387 5.612 1.00 0.00 O ATOM 263 CB ALA A 21 -3.054 -4.859 3.713 1.00 0.00 C ATOM 0 H ALA A 21 -0.607 -4.247 4.343 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.626 -3.154 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.135 -4.737 3.648 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.722 -5.563 2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.790 -5.241 4.699 1.00 0.00 H new ATOM 269 N PHE A 22 -3.907 -1.737 4.110 1.00 0.00 N ATOM 270 CA PHE A 22 -4.485 -0.721 4.981 1.00 0.00 C ATOM 271 C PHE A 22 -6.007 -0.705 4.864 1.00 0.00 C ATOM 272 O PHE A 22 -6.565 -1.054 3.823 1.00 0.00 O ATOM 273 CB PHE A 22 -3.922 0.659 4.635 1.00 0.00 C ATOM 274 CG PHE A 22 -2.462 0.807 4.955 1.00 0.00 C ATOM 275 CD1 PHE A 22 -2.053 1.219 6.214 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.498 0.536 3.998 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.711 1.356 6.512 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.154 0.672 4.290 1.00 0.00 C ATOM 279 CZ PHE A 22 0.240 1.083 5.548 1.00 0.00 C ATOM 0 H PHE A 22 -4.352 -1.811 3.195 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.219 -0.967 6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.074 0.849 3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.484 1.419 5.178 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.792 1.435 6.971 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.800 0.215 3.012 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.406 1.676 7.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.588 0.457 3.535 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.290 1.191 5.778 1.00 0.00 H new ATOM 289 N THR A 23 -6.674 -0.298 5.939 1.00 0.00 N ATOM 290 CA THR A 23 -8.130 -0.238 5.959 1.00 0.00 C ATOM 291 C THR A 23 -8.635 1.055 5.329 1.00 0.00 C ATOM 292 O THR A 23 -9.441 1.029 4.399 1.00 0.00 O ATOM 293 CB THR A 23 -8.677 -0.344 7.395 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.131 0.702 8.206 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.337 -1.696 8.005 1.00 0.00 C ATOM 0 H THR A 23 -6.228 -0.005 6.808 1.00 0.00 H new ATOM 0 HA THR A 23 -8.490 -1.087 5.378 1.00 0.00 H new ATOM 0 HB THR A 23 -9.762 -0.243 7.355 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.485 0.628 9.117 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.733 -1.748 9.019 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.779 -2.489 7.402 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.255 -1.821 8.032 1.00 0.00 H new ATOM 303 N ASP A 24 -8.156 2.183 5.840 1.00 0.00 N ATOM 304 CA ASP A 24 -8.558 3.487 5.326 1.00 0.00 C ATOM 305 C ASP A 24 -7.569 3.987 4.277 1.00 0.00 C ATOM 306 O ASP A 24 -6.364 3.764 4.391 1.00 0.00 O ATOM 307 CB ASP A 24 -8.665 4.499 6.468 1.00 0.00 C ATOM 308 CG ASP A 24 -9.497 5.709 6.093 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.629 5.522 5.599 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.017 6.844 6.294 1.00 0.00 O ATOM 0 H ASP A 24 -7.488 2.221 6.610 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.535 3.378 4.855 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -9.106 4.014 7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.665 4.824 6.756 1.00 0.00 H new ATOM 315 N ARG A 25 -8.087 4.662 3.257 1.00 0.00 N ATOM 316 CA ARG A 25 -7.249 5.191 2.187 1.00 0.00 C ATOM 317 C ARG A 25 -6.165 6.107 2.748 1.00 0.00 C ATOM 318 O ARG A 25 -4.975 5.889 2.519 1.00 0.00 O ATOM 319 CB ARG A 25 -8.102 5.955 1.173 1.00 0.00 C ATOM 320 CG ARG A 25 -7.288 6.672 0.108 1.00 0.00 C ATOM 321 CD ARG A 25 -6.570 5.686 -0.801 1.00 0.00 C ATOM 322 NE ARG A 25 -5.855 6.360 -1.882 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.543 5.774 -3.033 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.880 4.511 -3.251 1.00 0.00 N ATOM 325 NH2 ARG A 25 -4.891 6.453 -3.968 1.00 0.00 N ATOM 0 H ARG A 25 -9.083 4.856 3.148 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.768 4.350 1.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.785 5.258 0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.714 6.685 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.944 7.306 -0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.559 7.327 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.866 5.097 -0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.294 4.989 -1.224 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.580 7.333 -1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.380 3.986 -2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.639 4.064 -4.136 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.629 7.425 -3.803 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.652 6.003 -4.851 1.00 0.00 H new ATOM 339 N SER A 26 -6.585 7.132 3.483 1.00 0.00 N ATOM 340 CA SER A 26 -5.650 8.083 4.073 1.00 0.00 C ATOM 341 C SER A 26 -4.453 7.361 4.683 1.00 0.00 C ATOM 342 O SER A 26 -3.306 7.758 4.480 1.00 0.00 O ATOM 343 CB SER A 26 -6.352 8.924 5.142 1.00 0.00 C ATOM 344 OG SER A 26 -5.589 10.072 5.470 1.00 0.00 O ATOM 0 H SER A 26 -7.566 7.325 3.684 1.00 0.00 H new ATOM 0 HA SER A 26 -5.291 8.740 3.281 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.335 9.228 4.783 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.511 8.322 6.036 1.00 0.00 H new ATOM 0 HG SER A 26 -6.060 10.593 6.154 1.00 0.00 H new ATOM 350 N ASN A 27 -4.729 6.298 5.431 1.00 0.00 N ATOM 351 CA ASN A 27 -3.675 5.520 6.072 1.00 0.00 C ATOM 352 C ASN A 27 -2.650 5.044 5.047 1.00 0.00 C ATOM 353 O ASN A 27 -1.456 4.964 5.338 1.00 0.00 O ATOM 354 CB ASN A 27 -4.274 4.318 6.806 1.00 0.00 C ATOM 355 CG ASN A 27 -4.973 4.716 8.092 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.273 5.890 8.311 1.00 0.00 O ATOM 357 ND2 ASN A 27 -5.235 3.737 8.950 1.00 0.00 N ATOM 0 H ASN A 27 -5.673 5.956 5.608 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.170 6.163 6.793 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.984 3.813 6.151 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.483 3.603 7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.703 3.944 9.832 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.968 2.778 8.727 1.00 0.00 H new ATOM 364 N LEU A 28 -3.124 4.730 3.846 1.00 0.00 N ATOM 365 CA LEU A 28 -2.250 4.263 2.776 1.00 0.00 C ATOM 366 C LEU A 28 -1.412 5.409 2.218 1.00 0.00 C ATOM 367 O LEU A 28 -0.244 5.227 1.876 1.00 0.00 O ATOM 368 CB LEU A 28 -3.076 3.627 1.657 1.00 0.00 C ATOM 369 CG LEU A 28 -2.319 3.294 0.371 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.297 2.196 0.622 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.289 2.881 -0.727 1.00 0.00 C ATOM 0 H LEU A 28 -4.109 4.790 3.589 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.576 3.514 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.524 2.710 2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.895 4.302 1.409 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.788 4.188 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.768 1.972 -0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.583 2.528 1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.806 1.299 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.733 2.648 -1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.847 2.001 -0.407 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.982 3.698 -0.926 1.00 0.00 H new ATOM 383 N ILE A 29 -2.017 6.589 2.131 1.00 0.00 N ATOM 384 CA ILE A 29 -1.326 7.765 1.617 1.00 0.00 C ATOM 385 C ILE A 29 -0.282 8.266 2.610 1.00 0.00 C ATOM 386 O ILE A 29 0.826 8.642 2.226 1.00 0.00 O ATOM 387 CB ILE A 29 -2.312 8.906 1.306 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.459 8.395 0.433 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.590 10.058 0.622 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.480 9.458 0.094 1.00 0.00 C ATOM 0 H ILE A 29 -2.984 6.756 2.410 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.831 7.463 0.694 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.730 9.271 2.244 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.048 7.989 -0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.958 7.574 0.947 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.300 10.857 0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.805 10.436 1.277 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.147 9.708 -0.310 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.264 9.025 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.919 9.847 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.994 10.269 -0.448 1.00 0.00 H new ATOM 402 N LYS A 30 -0.642 8.267 3.889 1.00 0.00 N ATOM 403 CA LYS A 30 0.263 8.719 4.939 1.00 0.00 C ATOM 404 C LYS A 30 1.414 7.735 5.125 1.00 0.00 C ATOM 405 O LYS A 30 2.431 8.063 5.737 1.00 0.00 O ATOM 406 CB LYS A 30 -0.496 8.888 6.257 1.00 0.00 C ATOM 407 CG LYS A 30 -0.576 7.614 7.080 1.00 0.00 C ATOM 408 CD LYS A 30 -1.361 7.828 8.364 1.00 0.00 C ATOM 409 CE LYS A 30 -2.636 8.617 8.112 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.385 10.084 8.086 1.00 0.00 N ATOM 0 H LYS A 30 -1.555 7.959 4.224 1.00 0.00 H new ATOM 0 HA LYS A 30 0.676 9.682 4.639 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.010 9.663 6.849 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.506 9.236 6.043 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.048 6.828 6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.430 7.271 7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.610 6.863 8.805 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.741 8.358 9.087 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.073 8.307 7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.365 8.387 8.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.006 10.555 8.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.392 10.271 8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.581 10.453 7.134 1.00 0.00 H new ATOM 424 N HIS A 31 1.247 6.528 4.593 1.00 0.00 N ATOM 425 CA HIS A 31 2.274 5.498 4.699 1.00 0.00 C ATOM 426 C HIS A 31 3.309 5.646 3.588 1.00 0.00 C ATOM 427 O HIS A 31 4.513 5.596 3.839 1.00 0.00 O ATOM 428 CB HIS A 31 1.639 4.108 4.638 1.00 0.00 C ATOM 429 CG HIS A 31 2.566 3.048 4.128 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.323 2.247 4.956 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.854 2.658 2.864 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.038 1.411 4.225 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.771 1.640 2.951 1.00 0.00 N ATOM 0 H HIS A 31 0.411 6.240 4.085 1.00 0.00 H new ATOM 0 HA HIS A 31 2.777 5.618 5.658 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.296 3.830 5.635 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.758 4.148 3.997 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.440 3.071 1.956 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.724 0.667 4.604 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.180 1.141 2.161 1.00 0.00 H new ATOM 441 N GLN A 32 2.832 5.827 2.361 1.00 0.00 N ATOM 442 CA GLN A 32 3.717 5.980 1.212 1.00 0.00 C ATOM 443 C GLN A 32 4.867 6.928 1.535 1.00 0.00 C ATOM 444 O GLN A 32 5.941 6.844 0.938 1.00 0.00 O ATOM 445 CB GLN A 32 2.935 6.501 0.005 1.00 0.00 C ATOM 446 CG GLN A 32 2.026 5.458 -0.626 1.00 0.00 C ATOM 447 CD GLN A 32 2.740 4.614 -1.664 1.00 0.00 C ATOM 448 OE1 GLN A 32 3.914 4.836 -1.961 1.00 0.00 O ATOM 449 NE2 GLN A 32 2.033 3.638 -2.221 1.00 0.00 N ATOM 0 H GLN A 32 1.838 5.871 2.137 1.00 0.00 H new ATOM 0 HA GLN A 32 4.132 5.001 0.972 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.334 7.356 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.639 6.860 -0.746 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.628 4.809 0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.175 5.956 -1.091 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.062 3.490 -1.945 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.460 3.037 -2.925 1.00 0.00 H new ATOM 458 N LYS A 33 4.636 7.831 2.482 1.00 0.00 N ATOM 459 CA LYS A 33 5.653 8.795 2.885 1.00 0.00 C ATOM 460 C LYS A 33 6.951 8.090 3.267 1.00 0.00 C ATOM 461 O LYS A 33 8.040 8.541 2.913 1.00 0.00 O ATOM 462 CB LYS A 33 5.151 9.634 4.063 1.00 0.00 C ATOM 463 CG LYS A 33 4.361 10.861 3.642 1.00 0.00 C ATOM 464 CD LYS A 33 3.068 10.480 2.941 1.00 0.00 C ATOM 465 CE LYS A 33 2.416 11.684 2.280 1.00 0.00 C ATOM 466 NZ LYS A 33 3.028 11.990 0.958 1.00 0.00 N ATOM 0 H LYS A 33 3.753 7.915 2.985 1.00 0.00 H new ATOM 0 HA LYS A 33 5.852 9.451 2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.525 9.011 4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.004 9.950 4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.135 11.468 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.969 11.475 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.272 9.717 2.190 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.378 10.041 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.350 11.495 2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.509 12.552 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.556 12.817 0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.040 12.195 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.916 11.172 0.326 1.00 0.00 H new ATOM 480 N ILE A 34 6.826 6.981 3.988 1.00 0.00 N ATOM 481 CA ILE A 34 7.989 6.213 4.415 1.00 0.00 C ATOM 482 C ILE A 34 8.916 5.921 3.240 1.00 0.00 C ATOM 483 O ILE A 34 10.118 5.719 3.418 1.00 0.00 O ATOM 484 CB ILE A 34 7.576 4.882 5.071 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.136 3.878 4.004 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.461 5.113 6.080 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.850 2.498 4.554 1.00 0.00 C ATOM 0 H ILE A 34 5.931 6.594 4.289 1.00 0.00 H new ATOM 0 HA ILE A 34 8.517 6.822 5.149 1.00 0.00 H new ATOM 0 HB ILE A 34 8.437 4.470 5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.241 4.255 3.509 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.914 3.803 3.244 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.180 4.163 6.535 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.807 5.798 6.854 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.596 5.543 5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.543 1.839 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.749 2.100 5.024 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.051 2.559 5.293 1.00 0.00 H new ATOM 499 N HIS A 35 8.350 5.902 2.037 1.00 0.00 N ATOM 500 CA HIS A 35 9.126 5.637 0.831 1.00 0.00 C ATOM 501 C HIS A 35 9.578 6.940 0.178 1.00 0.00 C ATOM 502 O HIS A 35 10.561 6.968 -0.563 1.00 0.00 O ATOM 503 CB HIS A 35 8.303 4.815 -0.161 1.00 0.00 C ATOM 504 CG HIS A 35 7.696 3.584 0.439 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.438 2.620 1.089 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.411 3.163 0.486 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.635 1.659 1.509 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.400 1.964 1.156 1.00 0.00 N ATOM 0 H HIS A 35 7.357 6.067 1.872 1.00 0.00 H new ATOM 0 HA HIS A 35 10.011 5.068 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.508 5.441 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.940 4.526 -0.997 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.449 2.645 1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.554 3.674 0.074 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.937 0.774 2.049 1.00 0.00 H new