USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 42:sc= -1.59 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -0.613 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.73! C(o=-5.1!,f=-9.8!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.195 K(o=-5.1,f=-7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.5!) USER MOD Single : A 30 SER OG : rot -49:sc= 0.312 USER MOD Single : A 32 GLN : amide:sc= -0.855 K(o=-0.85,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ 146:sc= -1.63 (180deg=-3.49!) USER MOD Single : A 34 THR OG1 : rot -55:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.328 -6.937 0.527 1.00 0.00 N ATOM 131 CA TYR A 13 2.513 -5.817 0.983 1.00 0.00 C ATOM 132 C TYR A 13 3.259 -4.990 2.026 1.00 0.00 C ATOM 133 O TYR A 13 3.441 -5.423 3.163 1.00 0.00 O ATOM 134 CB TYR A 13 1.193 -6.324 1.567 1.00 0.00 C ATOM 135 CG TYR A 13 0.506 -7.358 0.703 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.322 -6.976 -0.345 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.687 -8.716 0.935 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.952 -7.917 -1.136 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.062 -9.664 0.148 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.757 -9.260 -0.886 1.00 0.00 C ATOM 141 OH TYR A 13 -1.381 -10.200 -1.673 1.00 0.00 O ATOM 0 HA TYR A 13 2.302 -5.181 0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.382 -6.753 2.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.521 -5.478 1.711 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.476 -5.926 -0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.327 -9.036 1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.594 -7.603 -1.946 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.214 -10.716 0.341 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.138 -11.098 -1.365 1.00 0.00 H new ATOM 151 N GLU A 14 3.688 -3.796 1.628 1.00 0.00 N ATOM 152 CA GLU A 14 4.414 -2.907 2.528 1.00 0.00 C ATOM 153 C GLU A 14 3.802 -1.509 2.523 1.00 0.00 C ATOM 154 O GLU A 14 3.509 -0.952 1.465 1.00 0.00 O ATOM 155 CB GLU A 14 5.888 -2.832 2.126 1.00 0.00 C ATOM 156 CG GLU A 14 6.746 -2.044 3.102 1.00 0.00 C ATOM 157 CD GLU A 14 8.228 -2.305 2.918 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.649 -3.471 3.069 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.967 -1.342 2.624 1.00 0.00 O ATOM 0 H GLU A 14 3.546 -3.422 0.690 1.00 0.00 H new ATOM 0 HA GLU A 14 4.340 -3.313 3.537 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.285 -3.844 2.041 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.964 -2.376 1.139 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.550 -0.979 2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.459 -2.301 4.122 1.00 0.00 H new ATOM 166 N CYS A 15 3.612 -0.949 3.713 1.00 0.00 N ATOM 167 CA CYS A 15 3.035 0.383 3.848 1.00 0.00 C ATOM 168 C CYS A 15 4.123 1.453 3.818 1.00 0.00 C ATOM 169 O CYS A 15 4.491 2.008 4.854 1.00 0.00 O ATOM 170 CB CYS A 15 2.237 0.487 5.149 1.00 0.00 C ATOM 171 SG CYS A 15 1.297 2.037 5.323 1.00 0.00 S ATOM 0 H CYS A 15 3.849 -1.397 4.598 1.00 0.00 H new ATOM 0 HA CYS A 15 2.364 0.548 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.545 -0.353 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.922 0.394 5.991 1.00 0.00 H new ATOM 0 HG CYS A 15 0.738 2.335 4.188 1.00 0.00 H new ATOM 176 N CYS A 16 4.633 1.737 2.625 1.00 0.00 N ATOM 177 CA CYS A 16 5.679 2.740 2.459 1.00 0.00 C ATOM 178 C CYS A 16 5.362 3.994 3.268 1.00 0.00 C ATOM 179 O CYS A 16 6.255 4.613 3.847 1.00 0.00 O ATOM 180 CB CYS A 16 5.839 3.100 0.981 1.00 0.00 C ATOM 181 SG CYS A 16 7.380 3.992 0.596 1.00 0.00 S ATOM 0 H CYS A 16 4.339 1.287 1.758 1.00 0.00 H new ATOM 0 HA CYS A 16 6.615 2.318 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.804 2.185 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.991 3.712 0.673 1.00 0.00 H new ATOM 0 HG CYS A 16 7.425 4.250 -0.677 1.00 0.00 H new ATOM 186 N GLU A 17 4.086 4.363 3.302 1.00 0.00 N ATOM 187 CA GLU A 17 3.652 5.544 4.040 1.00 0.00 C ATOM 188 C GLU A 17 4.428 5.686 5.346 1.00 0.00 C ATOM 189 O GLU A 17 5.132 6.673 5.560 1.00 0.00 O ATOM 190 CB GLU A 17 2.152 5.469 4.331 1.00 0.00 C ATOM 191 CG GLU A 17 1.286 5.546 3.084 1.00 0.00 C ATOM 192 CD GLU A 17 -0.160 5.176 3.355 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.405 4.041 3.815 1.00 0.00 O ATOM 194 OE2 GLU A 17 -1.045 6.021 3.107 1.00 0.00 O ATOM 0 H GLU A 17 3.335 3.862 2.828 1.00 0.00 H new ATOM 0 HA GLU A 17 3.851 6.420 3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.938 4.537 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.880 6.283 5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.329 6.557 2.678 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.691 4.879 2.323 1.00 0.00 H new ATOM 201 N CYS A 18 4.294 4.691 6.217 1.00 0.00 N ATOM 202 CA CYS A 18 4.981 4.703 7.503 1.00 0.00 C ATOM 203 C CYS A 18 6.140 3.710 7.510 1.00 0.00 C ATOM 204 O CYS A 18 7.217 4.001 8.028 1.00 0.00 O ATOM 205 CB CYS A 18 4.002 4.369 8.631 1.00 0.00 C ATOM 206 SG CYS A 18 3.336 2.675 8.559 1.00 0.00 S ATOM 0 H CYS A 18 3.716 3.866 6.055 1.00 0.00 H new ATOM 0 HA CYS A 18 5.382 5.704 7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.505 4.510 9.588 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.173 5.076 8.599 1.00 0.00 H new ATOM 0 HG CYS A 18 2.699 2.506 7.438 1.00 0.00 H new ATOM 211 N GLY A 19 5.909 2.535 6.932 1.00 0.00 N ATOM 212 CA GLY A 19 6.942 1.517 6.882 1.00 0.00 C ATOM 213 C GLY A 19 6.508 0.219 7.534 1.00 0.00 C ATOM 214 O GLY A 19 7.313 -0.467 8.165 1.00 0.00 O ATOM 0 H GLY A 19 5.025 2.270 6.498 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.210 1.326 5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.838 1.888 7.379 1.00 0.00 H new ATOM 218 N LYS A 20 5.232 -0.119 7.384 1.00 0.00 N ATOM 219 CA LYS A 20 4.692 -1.344 7.963 1.00 0.00 C ATOM 220 C LYS A 20 4.643 -2.461 6.925 1.00 0.00 C ATOM 221 O LYS A 20 4.948 -2.246 5.752 1.00 0.00 O ATOM 222 CB LYS A 20 3.290 -1.091 8.523 1.00 0.00 C ATOM 223 CG LYS A 20 3.289 -0.354 9.851 1.00 0.00 C ATOM 224 CD LYS A 20 3.340 -1.319 11.024 1.00 0.00 C ATOM 225 CE LYS A 20 3.612 -0.591 12.332 1.00 0.00 C ATOM 226 NZ LYS A 20 2.432 0.198 12.783 1.00 0.00 N ATOM 0 H LYS A 20 4.552 0.438 6.866 1.00 0.00 H new ATOM 0 HA LYS A 20 5.351 -1.655 8.774 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.716 -0.515 7.797 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.780 -2.046 8.647 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.145 0.319 9.895 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.394 0.263 9.925 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.395 -1.857 11.095 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.118 -2.063 10.851 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.881 -1.315 13.101 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.467 0.073 12.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.657 0.679 13.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.191 0.906 12.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.623 -0.439 12.927 1.00 0.00 H new ATOM 240 N VAL A 21 4.256 -3.654 7.365 1.00 0.00 N ATOM 241 CA VAL A 21 4.165 -4.804 6.474 1.00 0.00 C ATOM 242 C VAL A 21 2.998 -5.707 6.859 1.00 0.00 C ATOM 243 O VAL A 21 2.530 -5.683 7.998 1.00 0.00 O ATOM 244 CB VAL A 21 5.465 -5.630 6.489 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.418 -6.718 5.427 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.672 -4.727 6.286 1.00 0.00 C ATOM 0 H VAL A 21 4.001 -3.849 8.333 1.00 0.00 H new ATOM 0 HA VAL A 21 4.003 -4.414 5.469 1.00 0.00 H new ATOM 0 HB VAL A 21 5.559 -6.110 7.463 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.345 -7.291 5.452 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.575 -7.381 5.623 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.300 -6.262 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.582 -5.327 6.299 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.588 -4.217 5.326 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.713 -3.989 7.087 1.00 0.00 H new ATOM 256 N PHE A 22 2.532 -6.503 5.903 1.00 0.00 N ATOM 257 CA PHE A 22 1.419 -7.414 6.141 1.00 0.00 C ATOM 258 C PHE A 22 1.541 -8.662 5.272 1.00 0.00 C ATOM 259 O PHE A 22 2.358 -8.713 4.352 1.00 0.00 O ATOM 260 CB PHE A 22 0.088 -6.712 5.860 1.00 0.00 C ATOM 261 CG PHE A 22 -0.174 -5.541 6.763 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.371 -4.298 6.484 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.965 -5.683 7.892 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.132 -3.219 7.314 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.208 -4.607 8.725 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.660 -3.373 8.435 1.00 0.00 C ATOM 0 H PHE A 22 2.908 -6.536 4.955 1.00 0.00 H new ATOM 0 HA PHE A 22 1.449 -7.717 7.188 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.077 -6.372 4.825 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.723 -7.432 5.967 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.990 -4.171 5.608 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.397 -6.646 8.124 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.564 -2.256 7.086 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.826 -4.731 9.602 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.850 -2.530 9.083 1.00 0.00 H new ATOM 276 N SER A 23 0.725 -9.667 5.572 1.00 0.00 N ATOM 277 CA SER A 23 0.744 -10.918 4.821 1.00 0.00 C ATOM 278 C SER A 23 -0.271 -10.884 3.683 1.00 0.00 C ATOM 279 O SER A 23 0.037 -11.256 2.551 1.00 0.00 O ATOM 280 CB SER A 23 0.448 -12.098 5.749 1.00 0.00 C ATOM 281 OG SER A 23 1.623 -12.532 6.412 1.00 0.00 O ATOM 0 H SER A 23 0.042 -9.640 6.329 1.00 0.00 H new ATOM 0 HA SER A 23 1.739 -11.042 4.393 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.302 -11.807 6.484 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.027 -12.921 5.172 1.00 0.00 H new ATOM 0 HG SER A 23 1.407 -13.286 7.000 1.00 0.00 H new ATOM 287 N ARG A 24 -1.483 -10.434 3.992 1.00 0.00 N ATOM 288 CA ARG A 24 -2.545 -10.352 2.997 1.00 0.00 C ATOM 289 C ARG A 24 -3.010 -8.911 2.816 1.00 0.00 C ATOM 290 O ARG A 24 -3.320 -8.220 3.786 1.00 0.00 O ATOM 291 CB ARG A 24 -3.727 -11.233 3.407 1.00 0.00 C ATOM 292 CG ARG A 24 -3.368 -12.703 3.554 1.00 0.00 C ATOM 293 CD ARG A 24 -4.520 -13.501 4.146 1.00 0.00 C ATOM 294 NE ARG A 24 -4.181 -14.912 4.309 1.00 0.00 N ATOM 295 CZ ARG A 24 -4.987 -15.799 4.881 1.00 0.00 C ATOM 296 NH1 ARG A 24 -6.173 -15.424 5.341 1.00 0.00 N ATOM 297 NH2 ARG A 24 -4.608 -17.066 4.993 1.00 0.00 N ATOM 0 H ARG A 24 -1.754 -10.121 4.924 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.147 -10.709 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.130 -10.870 4.353 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.519 -11.133 2.664 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.103 -13.113 2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.490 -12.802 4.192 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.793 -13.080 5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.394 -13.410 3.500 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.276 -15.234 3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.469 -14.452 5.256 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.789 -16.108 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.697 -17.359 4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.228 -17.747 5.432 1.00 0.00 H new ATOM 311 N LYS A 25 -3.056 -8.462 1.566 1.00 0.00 N ATOM 312 CA LYS A 25 -3.484 -7.103 1.255 1.00 0.00 C ATOM 313 C LYS A 25 -4.581 -6.646 2.212 1.00 0.00 C ATOM 314 O LYS A 25 -4.488 -5.575 2.811 1.00 0.00 O ATOM 315 CB LYS A 25 -3.986 -7.021 -0.188 1.00 0.00 C ATOM 316 CG LYS A 25 -4.210 -5.600 -0.675 1.00 0.00 C ATOM 317 CD LYS A 25 -2.914 -4.962 -1.147 1.00 0.00 C ATOM 318 CE LYS A 25 -3.178 -3.712 -1.973 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.444 -4.037 -3.401 1.00 0.00 N ATOM 0 H LYS A 25 -2.802 -9.020 0.751 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.625 -6.443 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.265 -7.511 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.921 -7.576 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.933 -5.604 -1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.639 -5.002 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.298 -4.707 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.349 -5.680 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.031 -3.176 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.319 -3.045 -1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.619 -3.159 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.620 -4.526 -3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.279 -4.653 -3.467 1.00 0.00 H new ATOM 333 N ASP A 26 -5.617 -7.465 2.352 1.00 0.00 N ATOM 334 CA ASP A 26 -6.730 -7.146 3.238 1.00 0.00 C ATOM 335 C ASP A 26 -6.233 -6.472 4.513 1.00 0.00 C ATOM 336 O ASP A 26 -6.664 -5.370 4.852 1.00 0.00 O ATOM 337 CB ASP A 26 -7.511 -8.414 3.588 1.00 0.00 C ATOM 338 CG ASP A 26 -8.510 -8.793 2.512 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.143 -8.747 1.319 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.659 -9.136 2.863 1.00 0.00 O ATOM 0 H ASP A 26 -5.709 -8.355 1.863 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.391 -6.454 2.716 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.813 -9.238 3.738 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.036 -8.265 4.531 1.00 0.00 H new ATOM 345 N GLN A 27 -5.326 -7.142 5.216 1.00 0.00 N ATOM 346 CA GLN A 27 -4.772 -6.608 6.455 1.00 0.00 C ATOM 347 C GLN A 27 -4.116 -5.252 6.218 1.00 0.00 C ATOM 348 O GLN A 27 -4.116 -4.389 7.096 1.00 0.00 O ATOM 349 CB GLN A 27 -3.754 -7.585 7.046 1.00 0.00 C ATOM 350 CG GLN A 27 -4.294 -8.995 7.221 1.00 0.00 C ATOM 351 CD GLN A 27 -3.638 -9.732 8.372 1.00 0.00 C ATOM 352 OE1 GLN A 27 -3.265 -9.130 9.379 1.00 0.00 O ATOM 353 NE2 GLN A 27 -3.494 -11.045 8.229 1.00 0.00 N ATOM 0 H GLN A 27 -4.959 -8.055 4.949 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.591 -6.476 7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.877 -7.618 6.399 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.422 -7.209 8.014 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.370 -8.950 7.390 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.139 -9.556 6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.818 -11.504 7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.060 -11.594 8.971 1.00 0.00 H new ATOM 362 N LEU A 28 -3.556 -5.072 5.027 1.00 0.00 N ATOM 363 CA LEU A 28 -2.895 -3.820 4.673 1.00 0.00 C ATOM 364 C LEU A 28 -3.916 -2.708 4.455 1.00 0.00 C ATOM 365 O LEU A 28 -3.777 -1.609 4.991 1.00 0.00 O ATOM 366 CB LEU A 28 -2.048 -4.006 3.413 1.00 0.00 C ATOM 367 CG LEU A 28 -1.228 -2.794 2.972 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.144 -2.809 3.629 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.094 -2.764 1.456 1.00 0.00 C ATOM 0 H LEU A 28 -3.546 -5.777 4.290 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.245 -3.534 5.500 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.366 -4.841 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.709 -4.290 2.594 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.750 -1.892 3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.713 -1.938 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.029 -2.782 4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.674 -3.717 3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.507 -1.894 1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.594 -3.672 1.117 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.084 -2.704 1.004 1.00 0.00 H new ATOM 381 N VAL A 29 -4.944 -3.002 3.664 1.00 0.00 N ATOM 382 CA VAL A 29 -5.990 -2.029 3.377 1.00 0.00 C ATOM 383 C VAL A 29 -6.424 -1.298 4.643 1.00 0.00 C ATOM 384 O VAL A 29 -6.357 -0.071 4.718 1.00 0.00 O ATOM 385 CB VAL A 29 -7.221 -2.700 2.738 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.323 -1.678 2.500 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.835 -3.393 1.440 1.00 0.00 C ATOM 0 H VAL A 29 -5.074 -3.907 3.211 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.569 -1.311 2.673 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.601 -3.454 3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.184 -2.170 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.617 -1.232 3.450 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.958 -0.899 1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.716 -3.862 1.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.429 -2.660 0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.082 -4.155 1.644 1.00 0.00 H new ATOM 397 N SER A 30 -6.867 -2.061 5.638 1.00 0.00 N ATOM 398 CA SER A 30 -7.315 -1.486 6.901 1.00 0.00 C ATOM 399 C SER A 30 -6.243 -0.577 7.494 1.00 0.00 C ATOM 400 O SER A 30 -6.548 0.467 8.072 1.00 0.00 O ATOM 401 CB SER A 30 -7.667 -2.595 7.894 1.00 0.00 C ATOM 402 OG SER A 30 -6.500 -3.234 8.379 1.00 0.00 O ATOM 0 H SER A 30 -6.925 -3.078 5.594 1.00 0.00 H new ATOM 0 HA SER A 30 -8.205 -0.888 6.705 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.229 -2.175 8.728 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.313 -3.328 7.411 1.00 0.00 H new ATOM 0 HG SER A 30 -5.919 -3.470 7.626 1.00 0.00 H new ATOM 408 N HIS A 31 -4.985 -0.983 7.348 1.00 0.00 N ATOM 409 CA HIS A 31 -3.866 -0.206 7.869 1.00 0.00 C ATOM 410 C HIS A 31 -3.713 1.106 7.106 1.00 0.00 C ATOM 411 O HIS A 31 -3.548 2.168 7.705 1.00 0.00 O ATOM 412 CB HIS A 31 -2.572 -1.015 7.781 1.00 0.00 C ATOM 413 CG HIS A 31 -1.364 -0.265 8.251 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.135 0.039 9.577 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.313 0.242 7.564 1.00 0.00 C ATOM 416 CE1 HIS A 31 0.003 0.701 9.685 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.521 0.838 8.478 1.00 0.00 N ATOM 0 H HIS A 31 -4.716 -1.845 6.874 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.071 0.025 8.914 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.680 -1.923 8.375 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.417 -1.326 6.748 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.159 0.188 6.496 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.436 1.068 10.604 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.398 1.310 8.260 1.00 0.00 H new ATOM 425 N GLN A 32 -3.769 1.024 5.780 1.00 0.00 N ATOM 426 CA GLN A 32 -3.635 2.205 4.936 1.00 0.00 C ATOM 427 C GLN A 32 -4.834 3.132 5.103 1.00 0.00 C ATOM 428 O GLN A 32 -4.729 4.343 4.905 1.00 0.00 O ATOM 429 CB GLN A 32 -3.493 1.795 3.469 1.00 0.00 C ATOM 430 CG GLN A 32 -2.122 1.235 3.124 1.00 0.00 C ATOM 431 CD GLN A 32 -1.854 1.226 1.632 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.570 1.860 0.857 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.817 0.505 1.221 1.00 0.00 N ATOM 0 H GLN A 32 -3.906 0.153 5.268 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.738 2.742 5.245 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.251 1.048 3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.692 2.661 2.837 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.356 1.828 3.623 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.041 0.219 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.250 -0.005 1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.588 0.462 0.228 1.00 0.00 H new ATOM 442 N LYS A 33 -5.975 2.556 5.467 1.00 0.00 N ATOM 443 CA LYS A 33 -7.195 3.330 5.662 1.00 0.00 C ATOM 444 C LYS A 33 -7.015 4.361 6.772 1.00 0.00 C ATOM 445 O LYS A 33 -7.704 5.381 6.805 1.00 0.00 O ATOM 446 CB LYS A 33 -8.364 2.402 5.999 1.00 0.00 C ATOM 447 CG LYS A 33 -8.931 1.676 4.791 1.00 0.00 C ATOM 448 CD LYS A 33 -10.413 1.385 4.961 1.00 0.00 C ATOM 449 CE LYS A 33 -10.654 0.303 6.002 1.00 0.00 C ATOM 450 NZ LYS A 33 -10.353 0.782 7.379 1.00 0.00 N ATOM 0 H LYS A 33 -6.080 1.555 5.633 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.413 3.857 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.034 1.667 6.733 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.157 2.985 6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.778 2.281 3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.391 0.741 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.932 2.297 5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.835 1.073 4.006 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.692 -0.026 5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.033 -0.564 5.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.006 0.334 8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.374 0.532 7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.468 1.815 7.420 1.00 0.00 H new ATOM 464 N THR A 34 -6.083 4.089 7.680 1.00 0.00 N ATOM 465 CA THR A 34 -5.811 4.992 8.791 1.00 0.00 C ATOM 466 C THR A 34 -4.571 5.836 8.523 1.00 0.00 C ATOM 467 O THR A 34 -3.850 6.211 9.449 1.00 0.00 O ATOM 468 CB THR A 34 -5.617 4.218 10.109 1.00 0.00 C ATOM 469 OG1 THR A 34 -5.591 5.130 11.213 1.00 0.00 O ATOM 470 CG2 THR A 34 -4.326 3.414 10.079 1.00 0.00 C ATOM 0 H THR A 34 -5.503 3.250 7.667 1.00 0.00 H new ATOM 0 HA THR A 34 -6.678 5.646 8.886 1.00 0.00 H new ATOM 0 HB THR A 34 -6.453 3.529 10.227 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.899 5.807 11.061 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.210 2.876 11.020 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.360 2.701 9.255 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.481 4.088 9.940 1.00 0.00 H new ATOM 478 N HIS A 35 -4.327 6.133 7.251 1.00 0.00 N ATOM 479 CA HIS A 35 -3.173 6.936 6.861 1.00 0.00 C ATOM 480 C HIS A 35 -3.600 8.117 5.994 1.00 0.00 C ATOM 481 O HIS A 35 -4.602 8.047 5.283 1.00 0.00 O ATOM 482 CB HIS A 35 -2.158 6.076 6.107 1.00 0.00 C ATOM 483 CG HIS A 35 -1.172 5.389 7.002 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.262 6.071 7.781 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.959 4.074 7.240 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.470 5.205 8.459 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.067 3.986 8.149 1.00 0.00 N ATOM 0 H HIS A 35 -4.912 5.830 6.473 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.708 7.323 7.768 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.692 5.325 5.524 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.617 6.704 5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.496 3.248 6.798 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.263 5.452 9.149 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.455 3.120 8.524 1.00 0.00 H new