USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 179:sc= -1.17 USER MOD Set 1.2: A 18 CYS SG : rot -101:sc= -1.08 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -9.89! C(o=-15!,f=-17!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.97! C(o=-15!,f=-20!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.546 K(o=-0.55,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0928 (180deg=-0.452) USER MOD Single : A 21 ASN : amide:sc= -1.79! C(o=-1.8!,f=-6.8!) USER MOD Single : A 25 HIS : no HE2:sc= -1.65! C(o=-1.6!,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0976) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 1.869 9.310 4.044 1.00 0.00 N ATOM 138 CA TYR A 13 1.949 7.867 3.854 1.00 0.00 C ATOM 139 C TYR A 13 0.633 7.193 4.231 1.00 0.00 C ATOM 140 O TYR A 13 0.616 6.203 4.961 1.00 0.00 O ATOM 141 CB TYR A 13 3.091 7.284 4.689 1.00 0.00 C ATOM 142 CG TYR A 13 4.457 7.790 4.284 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.773 9.140 4.367 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.432 6.916 3.818 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.020 9.606 3.996 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.682 7.373 3.447 1.00 0.00 C ATOM 147 CZ TYR A 13 6.971 8.718 3.537 1.00 0.00 C ATOM 148 OH TYR A 13 8.214 9.178 3.169 1.00 0.00 O ATOM 0 HA TYR A 13 2.144 7.676 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.921 7.523 5.739 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.075 6.198 4.603 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.031 9.837 4.728 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.209 5.862 3.745 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.249 10.659 4.065 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.429 6.680 3.088 1.00 0.00 H new ATOM 0 HH TYR A 13 8.766 8.425 2.870 1.00 0.00 H new ATOM 158 N GLY A 14 -0.469 7.739 3.727 1.00 0.00 N ATOM 159 CA GLY A 14 -1.775 7.179 4.021 1.00 0.00 C ATOM 160 C GLY A 14 -1.962 5.799 3.423 1.00 0.00 C ATOM 161 O GLY A 14 -1.317 5.449 2.435 1.00 0.00 O ATOM 0 H GLY A 14 -0.481 8.559 3.120 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.909 7.125 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.547 7.846 3.637 1.00 0.00 H new ATOM 165 N CYS A 15 -2.846 5.010 4.025 1.00 0.00 N ATOM 166 CA CYS A 15 -3.115 3.659 3.549 1.00 0.00 C ATOM 167 C CYS A 15 -4.490 3.577 2.892 1.00 0.00 C ATOM 168 O CYS A 15 -5.515 3.743 3.551 1.00 0.00 O ATOM 169 CB CYS A 15 -3.030 2.661 4.706 1.00 0.00 C ATOM 170 SG CYS A 15 -3.408 0.943 4.235 1.00 0.00 S ATOM 0 H CYS A 15 -3.388 5.284 4.844 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.360 3.407 2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.027 2.698 5.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.720 2.971 5.491 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.288 0.172 5.275 1.00 0.00 H new ATOM 175 N ASN A 16 -4.502 3.320 1.588 1.00 0.00 N ATOM 176 CA ASN A 16 -5.750 3.216 0.841 1.00 0.00 C ATOM 177 C ASN A 16 -6.312 1.800 0.915 1.00 0.00 C ATOM 178 O ASN A 16 -6.863 1.289 -0.060 1.00 0.00 O ATOM 179 CB ASN A 16 -5.529 3.613 -0.620 1.00 0.00 C ATOM 180 CG ASN A 16 -4.726 4.892 -0.756 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.474 5.588 0.228 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.320 5.208 -1.980 1.00 0.00 N ATOM 0 H ASN A 16 -3.662 3.180 1.027 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.471 3.898 1.291 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.012 2.806 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.495 3.740 -1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.776 6.057 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.552 4.602 -2.767 1.00 0.00 H new ATOM 189 N GLU A 17 -6.170 1.172 2.078 1.00 0.00 N ATOM 190 CA GLU A 17 -6.663 -0.185 2.279 1.00 0.00 C ATOM 191 C GLU A 17 -7.637 -0.242 3.452 1.00 0.00 C ATOM 192 O GLU A 17 -8.698 -0.861 3.363 1.00 0.00 O ATOM 193 CB GLU A 17 -5.497 -1.145 2.522 1.00 0.00 C ATOM 194 CG GLU A 17 -4.405 -1.057 1.469 1.00 0.00 C ATOM 195 CD GLU A 17 -4.811 -1.695 0.154 1.00 0.00 C ATOM 196 OE1 GLU A 17 -5.491 -2.742 0.187 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.447 -1.147 -0.908 1.00 0.00 O ATOM 0 H GLU A 17 -5.717 1.582 2.895 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.192 -0.489 1.376 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.064 -0.937 3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.878 -2.166 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.153 -0.010 1.298 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.505 -1.545 1.843 1.00 0.00 H new ATOM 204 N CYS A 18 -7.268 0.406 4.552 1.00 0.00 N ATOM 205 CA CYS A 18 -8.106 0.430 5.744 1.00 0.00 C ATOM 206 C CYS A 18 -8.503 1.859 6.102 1.00 0.00 C ATOM 207 O CYS A 18 -9.671 2.143 6.362 1.00 0.00 O ATOM 208 CB CYS A 18 -7.373 -0.218 6.921 1.00 0.00 C ATOM 209 SG CYS A 18 -5.800 0.592 7.353 1.00 0.00 S ATOM 0 H CYS A 18 -6.393 0.922 4.642 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.012 -0.137 5.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.027 -0.207 7.793 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.178 -1.263 6.683 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.810 -0.091 6.860 1.00 0.00 H new ATOM 214 N GLY A 19 -7.521 2.755 6.112 1.00 0.00 N ATOM 215 CA GLY A 19 -7.788 4.144 6.439 1.00 0.00 C ATOM 216 C GLY A 19 -6.868 4.671 7.523 1.00 0.00 C ATOM 217 O GLY A 19 -7.313 5.351 8.448 1.00 0.00 O ATOM 0 H GLY A 19 -6.546 2.544 5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.675 4.753 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.823 4.245 6.764 1.00 0.00 H new ATOM 221 N LYS A 20 -5.582 4.356 7.410 1.00 0.00 N ATOM 222 CA LYS A 20 -4.597 4.802 8.388 1.00 0.00 C ATOM 223 C LYS A 20 -3.559 5.713 7.739 1.00 0.00 C ATOM 224 O LYS A 20 -3.542 5.878 6.520 1.00 0.00 O ATOM 225 CB LYS A 20 -3.904 3.598 9.030 1.00 0.00 C ATOM 226 CG LYS A 20 -4.635 3.051 10.243 1.00 0.00 C ATOM 227 CD LYS A 20 -3.683 2.356 11.202 1.00 0.00 C ATOM 228 CE LYS A 20 -4.365 2.017 12.518 1.00 0.00 C ATOM 229 NZ LYS A 20 -4.805 3.240 13.245 1.00 0.00 N ATOM 0 H LYS A 20 -5.198 3.794 6.651 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.119 5.367 9.160 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.807 2.806 8.287 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.894 3.885 9.324 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.144 3.865 10.760 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.404 2.349 9.920 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.304 1.443 10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.823 2.998 11.392 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.227 1.378 12.326 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.680 1.448 13.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.948 3.014 14.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.077 3.978 13.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.698 3.584 12.838 1.00 0.00 H new ATOM 243 N ASN A 21 -2.696 6.300 8.562 1.00 0.00 N ATOM 244 CA ASN A 21 -1.655 7.193 8.067 1.00 0.00 C ATOM 245 C ASN A 21 -0.439 7.175 8.988 1.00 0.00 C ATOM 246 O ASN A 21 -0.541 6.812 10.161 1.00 0.00 O ATOM 247 CB ASN A 21 -2.194 8.619 7.943 1.00 0.00 C ATOM 248 CG ASN A 21 -3.197 8.955 9.030 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.095 8.166 9.327 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.048 10.130 9.630 1.00 0.00 N ATOM 0 H ASN A 21 -2.697 6.173 9.574 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.347 6.841 7.082 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.364 9.324 7.988 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.664 8.743 6.968 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.692 10.410 10.369 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.289 10.752 9.352 1.00 0.00 H new ATOM 257 N PHE A 22 0.710 7.569 8.451 1.00 0.00 N ATOM 258 CA PHE A 22 1.946 7.598 9.224 1.00 0.00 C ATOM 259 C PHE A 22 2.913 8.638 8.665 1.00 0.00 C ATOM 260 O PHE A 22 2.848 8.993 7.490 1.00 0.00 O ATOM 261 CB PHE A 22 2.606 6.218 9.222 1.00 0.00 C ATOM 262 CG PHE A 22 1.641 5.091 9.455 1.00 0.00 C ATOM 263 CD1 PHE A 22 0.913 4.556 8.404 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.461 4.567 10.725 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.024 3.519 8.615 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.574 3.530 10.941 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.146 3.006 9.885 1.00 0.00 C ATOM 0 H PHE A 22 0.811 7.873 7.483 1.00 0.00 H new ATOM 0 HA PHE A 22 1.698 7.873 10.249 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.107 6.065 8.266 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.376 6.191 9.993 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.042 4.954 7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.020 4.974 11.555 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.537 3.111 7.787 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.444 3.129 11.935 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.841 2.196 10.053 1.00 0.00 H new ATOM 277 N GLY A 23 3.810 9.123 9.519 1.00 0.00 N ATOM 278 CA GLY A 23 4.777 10.117 9.094 1.00 0.00 C ATOM 279 C GLY A 23 6.008 9.497 8.463 1.00 0.00 C ATOM 280 O GLY A 23 6.514 9.991 7.456 1.00 0.00 O ATOM 0 H GLY A 23 3.884 8.845 10.498 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.308 10.793 8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.076 10.718 9.952 1.00 0.00 H new ATOM 284 N ARG A 24 6.491 8.411 9.057 1.00 0.00 N ATOM 285 CA ARG A 24 7.672 7.723 8.549 1.00 0.00 C ATOM 286 C ARG A 24 7.301 6.770 7.417 1.00 0.00 C ATOM 287 O ARG A 24 6.129 6.447 7.222 1.00 0.00 O ATOM 288 CB ARG A 24 8.363 6.951 9.674 1.00 0.00 C ATOM 289 CG ARG A 24 8.742 7.818 10.864 1.00 0.00 C ATOM 290 CD ARG A 24 10.112 8.451 10.679 1.00 0.00 C ATOM 291 NE ARG A 24 10.141 9.370 9.545 1.00 0.00 N ATOM 292 CZ ARG A 24 11.249 9.688 8.885 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.412 9.162 9.244 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.195 10.533 7.863 1.00 0.00 N ATOM 0 H ARG A 24 6.083 7.988 9.891 1.00 0.00 H new ATOM 0 HA ARG A 24 8.359 8.474 8.159 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.704 6.152 10.013 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.262 6.477 9.279 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.994 8.600 10.999 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.739 7.214 11.771 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.390 8.987 11.587 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.856 7.668 10.531 1.00 0.00 H new ATOM 0 HE ARG A 24 9.262 9.791 9.243 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.457 8.512 10.028 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.261 9.408 8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.302 10.939 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.047 10.776 7.357 1.00 0.00 H new ATOM 308 N HIS A 25 8.308 6.323 6.672 1.00 0.00 N ATOM 309 CA HIS A 25 8.088 5.407 5.559 1.00 0.00 C ATOM 310 C HIS A 25 7.885 3.981 6.062 1.00 0.00 C ATOM 311 O HIS A 25 6.828 3.384 5.858 1.00 0.00 O ATOM 312 CB HIS A 25 9.269 5.456 4.589 1.00 0.00 C ATOM 313 CG HIS A 25 9.315 4.296 3.643 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.275 3.308 3.711 1.00 0.00 N ATOM 315 CD2 HIS A 25 8.512 3.968 2.604 1.00 0.00 C ATOM 316 CE1 HIS A 25 10.061 2.423 2.753 1.00 0.00 C ATOM 317 NE2 HIS A 25 8.996 2.800 2.068 1.00 0.00 N ATOM 0 H HIS A 25 9.284 6.581 6.819 1.00 0.00 H new ATOM 0 HA HIS A 25 7.185 5.721 5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.219 6.381 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.197 5.486 5.160 1.00 0.00 H new ATOM 0 HD1 HIS A 25 11.032 3.267 4.394 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.651 4.522 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.655 1.542 2.563 1.00 0.00 H new ATOM 325 N SER A 26 8.906 3.439 6.719 1.00 0.00 N ATOM 326 CA SER A 26 8.842 2.081 7.246 1.00 0.00 C ATOM 327 C SER A 26 7.531 1.850 7.992 1.00 0.00 C ATOM 328 O SER A 26 6.927 0.782 7.891 1.00 0.00 O ATOM 329 CB SER A 26 10.026 1.817 8.178 1.00 0.00 C ATOM 330 OG SER A 26 11.257 2.057 7.519 1.00 0.00 O ATOM 0 H SER A 26 9.787 3.920 6.899 1.00 0.00 H new ATOM 0 HA SER A 26 8.889 1.388 6.406 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.950 2.456 9.058 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.993 0.786 8.530 1.00 0.00 H new ATOM 0 HG SER A 26 11.998 1.883 8.136 1.00 0.00 H new ATOM 336 N HIS A 27 7.097 2.859 8.741 1.00 0.00 N ATOM 337 CA HIS A 27 5.858 2.766 9.504 1.00 0.00 C ATOM 338 C HIS A 27 4.708 2.296 8.618 1.00 0.00 C ATOM 339 O HIS A 27 3.975 1.371 8.973 1.00 0.00 O ATOM 340 CB HIS A 27 5.516 4.120 10.127 1.00 0.00 C ATOM 341 CG HIS A 27 4.753 4.012 11.412 1.00 0.00 C ATOM 342 ND1 HIS A 27 4.350 5.111 12.141 1.00 0.00 N ATOM 343 CD2 HIS A 27 4.319 2.928 12.095 1.00 0.00 C ATOM 344 CE1 HIS A 27 3.702 4.706 13.219 1.00 0.00 C ATOM 345 NE2 HIS A 27 3.669 3.386 13.215 1.00 0.00 N ATOM 0 H HIS A 27 7.585 3.750 8.836 1.00 0.00 H new ATOM 0 HA HIS A 27 6.004 2.034 10.299 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.439 4.671 10.307 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.931 4.701 9.414 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.458 1.895 11.812 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.272 5.346 13.975 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.232 2.802 13.928 1.00 0.00 H new ATOM 353 N LEU A 28 4.555 2.938 7.465 1.00 0.00 N ATOM 354 CA LEU A 28 3.494 2.586 6.528 1.00 0.00 C ATOM 355 C LEU A 28 3.713 1.188 5.958 1.00 0.00 C ATOM 356 O LEU A 28 2.767 0.414 5.806 1.00 0.00 O ATOM 357 CB LEU A 28 3.429 3.608 5.392 1.00 0.00 C ATOM 358 CG LEU A 28 2.520 3.249 4.217 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.080 3.101 4.682 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.622 4.301 3.122 1.00 0.00 C ATOM 0 H LEU A 28 5.152 3.705 7.157 1.00 0.00 H new ATOM 0 HA LEU A 28 2.548 2.594 7.069 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.096 4.560 5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.438 3.762 5.011 1.00 0.00 H new ATOM 0 HG LEU A 28 2.849 2.294 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.448 2.845 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.019 2.311 5.430 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.740 4.041 5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.968 4.029 2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.320 5.270 3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.651 4.359 2.768 1.00 0.00 H new ATOM 372 N ILE A 29 4.965 0.872 5.645 1.00 0.00 N ATOM 373 CA ILE A 29 5.308 -0.434 5.095 1.00 0.00 C ATOM 374 C ILE A 29 4.732 -1.559 5.948 1.00 0.00 C ATOM 375 O ILE A 29 3.925 -2.358 5.475 1.00 0.00 O ATOM 376 CB ILE A 29 6.833 -0.616 4.987 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.434 0.456 4.074 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.165 -2.007 4.468 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.875 0.435 2.669 1.00 0.00 C ATOM 0 H ILE A 29 5.758 1.502 5.763 1.00 0.00 H new ATOM 0 HA ILE A 29 4.873 -0.480 4.097 1.00 0.00 H new ATOM 0 HB ILE A 29 7.268 -0.506 5.980 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.255 1.438 4.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.514 0.319 4.029 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.247 -2.120 4.397 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.766 -2.756 5.152 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.721 -2.143 3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.346 1.221 2.078 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.077 -0.533 2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.798 0.602 2.703 1.00 0.00 H new ATOM 391 N GLU A 30 5.151 -1.612 7.209 1.00 0.00 N ATOM 392 CA GLU A 30 4.676 -2.639 8.128 1.00 0.00 C ATOM 393 C GLU A 30 3.153 -2.613 8.232 1.00 0.00 C ATOM 394 O GLU A 30 2.482 -3.600 7.927 1.00 0.00 O ATOM 395 CB GLU A 30 5.296 -2.441 9.513 1.00 0.00 C ATOM 396 CG GLU A 30 6.814 -2.390 9.498 1.00 0.00 C ATOM 397 CD GLU A 30 7.424 -2.775 10.832 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.239 -2.020 11.809 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.085 -3.832 10.899 1.00 0.00 O ATOM 0 H GLU A 30 5.818 -0.956 7.617 1.00 0.00 H new ATOM 0 HA GLU A 30 4.980 -3.610 7.737 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.914 -1.516 9.944 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.974 -3.253 10.165 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.189 -3.060 8.724 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.137 -1.384 9.232 1.00 0.00 H new ATOM 406 N HIS A 31 2.615 -1.478 8.665 1.00 0.00 N ATOM 407 CA HIS A 31 1.172 -1.323 8.810 1.00 0.00 C ATOM 408 C HIS A 31 0.433 -2.025 7.675 1.00 0.00 C ATOM 409 O HIS A 31 -0.689 -2.501 7.851 1.00 0.00 O ATOM 410 CB HIS A 31 0.797 0.159 8.837 1.00 0.00 C ATOM 411 CG HIS A 31 -0.620 0.427 8.433 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.695 0.208 9.269 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.137 0.899 7.275 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.811 0.532 8.642 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.500 0.955 7.429 1.00 0.00 N ATOM 0 H HIS A 31 3.156 -0.652 8.922 1.00 0.00 H new ATOM 0 HA HIS A 31 0.876 -1.783 9.753 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.959 0.548 9.842 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.465 0.706 8.172 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.637 -0.149 10.223 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.580 1.180 6.393 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.808 0.463 9.051 1.00 0.00 H new ATOM 423 N LEU A 32 1.069 -2.086 6.510 1.00 0.00 N ATOM 424 CA LEU A 32 0.472 -2.730 5.345 1.00 0.00 C ATOM 425 C LEU A 32 0.653 -4.243 5.407 1.00 0.00 C ATOM 426 O LEU A 32 -0.262 -5.002 5.087 1.00 0.00 O ATOM 427 CB LEU A 32 1.096 -2.183 4.060 1.00 0.00 C ATOM 428 CG LEU A 32 0.407 -0.964 3.445 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.326 -0.279 2.445 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.900 -1.369 2.781 1.00 0.00 C ATOM 0 H LEU A 32 1.998 -1.697 6.347 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.596 -2.510 5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.134 -1.923 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.109 -2.981 3.318 1.00 0.00 H new ATOM 0 HG LEU A 32 0.182 -0.257 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.819 0.586 2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.235 0.047 2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.584 -0.978 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.377 -0.489 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.698 -2.096 1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.563 -1.813 3.524 1.00 0.00 H new ATOM 442 N LYS A 33 1.839 -4.676 5.822 1.00 0.00 N ATOM 443 CA LYS A 33 2.140 -6.098 5.931 1.00 0.00 C ATOM 444 C LYS A 33 0.966 -6.858 6.542 1.00 0.00 C ATOM 445 O LYS A 33 0.619 -7.950 6.091 1.00 0.00 O ATOM 446 CB LYS A 33 3.396 -6.312 6.778 1.00 0.00 C ATOM 447 CG LYS A 33 4.684 -6.287 5.974 1.00 0.00 C ATOM 448 CD LYS A 33 4.752 -5.068 5.068 1.00 0.00 C ATOM 449 CE LYS A 33 5.713 -5.288 3.910 1.00 0.00 C ATOM 450 NZ LYS A 33 5.305 -4.525 2.698 1.00 0.00 N ATOM 0 H LYS A 33 2.608 -4.061 6.089 1.00 0.00 H new ATOM 0 HA LYS A 33 2.317 -6.484 4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.442 -5.540 7.546 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.318 -7.269 7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.537 -6.286 6.652 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.756 -7.193 5.372 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.758 -4.846 4.680 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.070 -4.201 5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.717 -4.986 4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.758 -6.351 3.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.060 -4.578 1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.431 -4.933 2.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.139 -3.531 2.953 1.00 0.00 H new ATOM 464 N ARG A 34 0.359 -6.272 7.569 1.00 0.00 N ATOM 465 CA ARG A 34 -0.776 -6.894 8.241 1.00 0.00 C ATOM 466 C ARG A 34 -1.888 -7.214 7.246 1.00 0.00 C ATOM 467 O ARG A 34 -2.244 -8.376 7.050 1.00 0.00 O ATOM 468 CB ARG A 34 -1.310 -5.976 9.341 1.00 0.00 C ATOM 469 CG ARG A 34 -0.360 -5.819 10.518 1.00 0.00 C ATOM 470 CD ARG A 34 -0.242 -7.110 11.313 1.00 0.00 C ATOM 471 NE ARG A 34 0.779 -7.020 12.354 1.00 0.00 N ATOM 472 CZ ARG A 34 0.557 -6.509 13.559 1.00 0.00 C ATOM 473 NH1 ARG A 34 -0.645 -6.045 13.875 1.00 0.00 N ATOM 474 NH2 ARG A 34 1.537 -6.461 14.453 1.00 0.00 N ATOM 0 H ARG A 34 0.634 -5.368 7.954 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.434 -7.827 8.690 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.513 -4.993 8.915 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.260 -6.370 9.702 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.624 -5.522 10.156 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.714 -5.020 11.169 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.204 -7.345 11.768 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.000 -7.931 10.638 1.00 0.00 H new ATOM 0 HE ARG A 34 1.714 -7.369 12.143 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.401 -6.080 13.191 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.813 -5.653 14.802 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.463 -6.817 14.215 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.364 -6.068 15.378 1.00 0.00 H new ATOM 488 N HIS A 35 -2.434 -6.175 6.622 1.00 0.00 N ATOM 489 CA HIS A 35 -3.506 -6.345 5.647 1.00 0.00 C ATOM 490 C HIS A 35 -3.185 -7.481 4.680 1.00 0.00 C ATOM 491 O HIS A 35 -3.994 -8.388 4.482 1.00 0.00 O ATOM 492 CB HIS A 35 -3.729 -5.047 4.872 1.00 0.00 C ATOM 493 CG HIS A 35 -3.752 -3.827 5.740 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.467 -3.754 6.917 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.142 -2.628 5.598 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.296 -2.562 7.460 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.496 -1.859 6.680 1.00 0.00 N ATOM 0 H HIS A 35 -2.152 -5.207 6.774 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.419 -6.598 6.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.940 -4.938 4.127 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.672 -5.115 4.330 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.039 -4.503 7.307 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.496 -2.330 4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.736 -2.220 8.385 1.00 0.00 H new