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 -122:sc= -1.94 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.33 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.581 K(o=-3.1,f=-9.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.231 K(o=-3.1,f=-8.7!) 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+ 135:sc= -0.279 (180deg=-1.26!) 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= -1.07 K(o=-1.1,f=-2.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.979 X(o=-0.98,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -54:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.300 -6.940 0.696 1.00 0.00 N ATOM 131 CA TYR A 13 2.599 -5.714 1.059 1.00 0.00 C ATOM 132 C TYR A 13 3.413 -4.896 2.057 1.00 0.00 C ATOM 133 O TYR A 13 3.638 -5.324 3.189 1.00 0.00 O ATOM 134 CB TYR A 13 1.227 -6.043 1.651 1.00 0.00 C ATOM 135 CG TYR A 13 0.431 -7.027 0.824 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.215 -6.626 -0.339 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.326 -8.359 1.205 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.944 -7.521 -1.096 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.400 -9.262 0.453 1.00 0.00 C ATOM 140 CZ TYR A 13 -1.033 -8.839 -0.697 1.00 0.00 C ATOM 141 OH TYR A 13 -1.757 -9.734 -1.449 1.00 0.00 O ATOM 0 HA TYR A 13 2.465 -5.121 0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.361 -6.449 2.654 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.655 -5.121 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.146 -5.596 -0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.821 -8.694 2.105 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.442 -7.191 -1.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.472 -10.294 0.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.718 -10.619 -1.031 1.00 0.00 H new ATOM 151 N GLU A 14 3.851 -3.717 1.628 1.00 0.00 N ATOM 152 CA GLU A 14 4.640 -2.838 2.483 1.00 0.00 C ATOM 153 C GLU A 14 4.061 -1.427 2.496 1.00 0.00 C ATOM 154 O GLU A 14 3.906 -0.797 1.449 1.00 0.00 O ATOM 155 CB GLU A 14 6.095 -2.800 2.009 1.00 0.00 C ATOM 156 CG GLU A 14 7.076 -2.380 3.090 1.00 0.00 C ATOM 157 CD GLU A 14 8.509 -2.741 2.749 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.917 -2.516 1.590 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.222 -3.248 3.640 1.00 0.00 O ATOM 0 H GLU A 14 3.673 -3.348 0.694 1.00 0.00 H new ATOM 0 HA GLU A 14 4.606 -3.235 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.374 -3.787 1.640 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.177 -2.111 1.168 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.003 -1.303 3.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.799 -2.855 4.031 1.00 0.00 H new ATOM 166 N CYS A 15 3.741 -0.936 3.688 1.00 0.00 N ATOM 167 CA CYS A 15 3.177 0.400 3.839 1.00 0.00 C ATOM 168 C CYS A 15 4.278 1.457 3.849 1.00 0.00 C ATOM 169 O CYS A 15 4.845 1.770 4.896 1.00 0.00 O ATOM 170 CB CYS A 15 2.360 0.489 5.130 1.00 0.00 C ATOM 171 SG CYS A 15 1.486 2.072 5.349 1.00 0.00 S ATOM 0 H CYS A 15 3.863 -1.444 4.564 1.00 0.00 H new ATOM 0 HA CYS A 15 2.522 0.589 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.631 -0.321 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.025 0.333 5.980 1.00 0.00 H new ATOM 0 HG CYS A 15 1.856 2.621 6.468 1.00 0.00 H new ATOM 176 N CYS A 16 4.575 2.004 2.675 1.00 0.00 N ATOM 177 CA CYS A 16 5.607 3.026 2.546 1.00 0.00 C ATOM 178 C CYS A 16 5.241 4.273 3.345 1.00 0.00 C ATOM 179 O CYS A 16 6.115 4.969 3.862 1.00 0.00 O ATOM 180 CB CYS A 16 5.811 3.392 1.074 1.00 0.00 C ATOM 181 SG CYS A 16 6.761 2.160 0.126 1.00 0.00 S ATOM 0 H CYS A 16 4.115 1.756 1.799 1.00 0.00 H new ATOM 0 HA CYS A 16 6.537 2.620 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.836 3.523 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.323 4.352 1.017 1.00 0.00 H new ATOM 0 HG CYS A 16 6.878 2.557 -1.106 1.00 0.00 H new ATOM 186 N GLU A 17 3.944 4.548 3.442 1.00 0.00 N ATOM 187 CA GLU A 17 3.463 5.711 4.178 1.00 0.00 C ATOM 188 C GLU A 17 4.205 5.861 5.504 1.00 0.00 C ATOM 189 O GLU A 17 4.804 6.901 5.779 1.00 0.00 O ATOM 190 CB GLU A 17 1.959 5.595 4.433 1.00 0.00 C ATOM 191 CG GLU A 17 1.112 5.819 3.192 1.00 0.00 C ATOM 192 CD GLU A 17 -0.199 5.058 3.234 1.00 0.00 C ATOM 193 OE1 GLU A 17 -1.169 5.580 3.822 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.254 3.940 2.680 1.00 0.00 O ATOM 0 H GLU A 17 3.208 3.981 3.020 1.00 0.00 H new ATOM 0 HA GLU A 17 3.654 6.597 3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.743 4.606 4.836 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.671 6.320 5.195 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.906 6.884 3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.677 5.513 2.311 1.00 0.00 H new ATOM 201 N CYS A 18 4.159 4.814 6.322 1.00 0.00 N ATOM 202 CA CYS A 18 4.825 4.827 7.619 1.00 0.00 C ATOM 203 C CYS A 18 6.011 3.868 7.631 1.00 0.00 C ATOM 204 O CYS A 18 7.087 4.201 8.125 1.00 0.00 O ATOM 205 CB CYS A 18 3.838 4.451 8.726 1.00 0.00 C ATOM 206 SG CYS A 18 3.384 2.686 8.748 1.00 0.00 S ATOM 0 H CYS A 18 3.667 3.946 6.109 1.00 0.00 H new ATOM 0 HA CYS A 18 5.195 5.836 7.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.272 4.716 9.690 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.933 5.047 8.609 1.00 0.00 H new ATOM 0 HG CYS A 18 2.548 2.465 9.719 1.00 0.00 H new ATOM 211 N GLY A 19 5.805 2.674 7.084 1.00 0.00 N ATOM 212 CA GLY A 19 6.866 1.684 7.042 1.00 0.00 C ATOM 213 C GLY A 19 6.486 0.398 7.749 1.00 0.00 C ATOM 214 O GLY A 19 7.244 -0.113 8.574 1.00 0.00 O ATOM 0 H GLY A 19 4.923 2.374 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.113 1.465 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.763 2.097 7.503 1.00 0.00 H new ATOM 218 N LYS A 20 5.309 -0.127 7.427 1.00 0.00 N ATOM 219 CA LYS A 20 4.829 -1.362 8.037 1.00 0.00 C ATOM 220 C LYS A 20 4.771 -2.489 7.011 1.00 0.00 C ATOM 221 O LYS A 20 4.963 -2.264 5.815 1.00 0.00 O ATOM 222 CB LYS A 20 3.444 -1.146 8.652 1.00 0.00 C ATOM 223 CG LYS A 20 3.487 -0.697 10.103 1.00 0.00 C ATOM 224 CD LYS A 20 3.475 -1.882 11.054 1.00 0.00 C ATOM 225 CE LYS A 20 4.886 -2.356 11.370 1.00 0.00 C ATOM 226 NZ LYS A 20 5.739 -1.251 11.889 1.00 0.00 N ATOM 0 H LYS A 20 4.669 0.283 6.747 1.00 0.00 H new ATOM 0 HA LYS A 20 5.529 -1.646 8.823 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.907 -0.401 8.065 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.877 -2.074 8.584 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.384 -0.101 10.274 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.632 -0.054 10.311 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.968 -1.604 11.978 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.906 -2.699 10.612 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.843 -3.158 12.107 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.339 -2.773 10.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.275 -1.585 12.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.401 -0.946 11.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.138 -0.450 12.167 1.00 0.00 H new ATOM 240 N VAL A 21 4.503 -3.701 7.484 1.00 0.00 N ATOM 241 CA VAL A 21 4.416 -4.863 6.607 1.00 0.00 C ATOM 242 C VAL A 21 3.218 -5.735 6.966 1.00 0.00 C ATOM 243 O VAL A 21 2.751 -5.729 8.105 1.00 0.00 O ATOM 244 CB VAL A 21 5.697 -5.716 6.678 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.687 -6.785 5.596 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.931 -4.835 6.556 1.00 0.00 C ATOM 0 H VAL A 21 4.342 -3.905 8.470 1.00 0.00 H new ATOM 0 HA VAL A 21 4.295 -4.485 5.592 1.00 0.00 H new ATOM 0 HB VAL A 21 5.728 -6.214 7.647 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.599 -7.378 5.662 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.822 -7.434 5.734 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.632 -6.311 4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.827 -5.454 6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.909 -4.308 5.602 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.943 -4.111 7.370 1.00 0.00 H new ATOM 256 N PHE A 22 2.725 -6.485 5.986 1.00 0.00 N ATOM 257 CA PHE A 22 1.580 -7.363 6.198 1.00 0.00 C ATOM 258 C PHE A 22 1.711 -8.637 5.370 1.00 0.00 C ATOM 259 O PHE A 22 2.597 -8.751 4.523 1.00 0.00 O ATOM 260 CB PHE A 22 0.281 -6.638 5.838 1.00 0.00 C ATOM 261 CG PHE A 22 -0.010 -5.457 6.719 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.488 -4.202 6.405 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.783 -5.600 7.860 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.222 -3.114 7.214 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.053 -4.515 8.673 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.550 -3.270 8.349 1.00 0.00 C ATOM 0 H PHE A 22 3.100 -6.502 5.038 1.00 0.00 H new ATOM 0 HA PHE A 22 1.555 -7.637 7.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.336 -6.304 4.802 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.549 -7.342 5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.091 -4.073 5.518 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.179 -6.571 8.117 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.617 -2.142 6.959 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.656 -4.641 9.560 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.760 -2.420 8.982 1.00 0.00 H new ATOM 276 N SER A 23 0.823 -9.593 5.621 1.00 0.00 N ATOM 277 CA SER A 23 0.841 -10.862 4.903 1.00 0.00 C ATOM 278 C SER A 23 -0.153 -10.845 3.745 1.00 0.00 C ATOM 279 O SER A 23 0.160 -11.282 2.637 1.00 0.00 O ATOM 280 CB SER A 23 0.514 -12.016 5.853 1.00 0.00 C ATOM 281 OG SER A 23 1.577 -12.245 6.761 1.00 0.00 O ATOM 0 H SER A 23 0.081 -9.513 6.317 1.00 0.00 H new ATOM 0 HA SER A 23 1.843 -11.007 4.498 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.398 -11.789 6.405 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.321 -12.922 5.278 1.00 0.00 H new ATOM 0 HG SER A 23 1.343 -12.986 7.358 1.00 0.00 H new ATOM 287 N ARG A 24 -1.352 -10.337 4.010 1.00 0.00 N ATOM 288 CA ARG A 24 -2.393 -10.263 2.992 1.00 0.00 C ATOM 289 C ARG A 24 -2.859 -8.824 2.794 1.00 0.00 C ATOM 290 O ARG A 24 -3.032 -8.077 3.758 1.00 0.00 O ATOM 291 CB ARG A 24 -3.580 -11.146 3.381 1.00 0.00 C ATOM 292 CG ARG A 24 -3.203 -12.597 3.634 1.00 0.00 C ATOM 293 CD ARG A 24 -4.190 -13.273 4.573 1.00 0.00 C ATOM 294 NE ARG A 24 -3.655 -14.514 5.128 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.591 -15.654 4.451 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.026 -15.711 3.199 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.091 -16.741 5.025 1.00 0.00 N ATOM 0 H ARG A 24 -1.627 -9.970 4.921 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.974 -10.623 2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.046 -10.739 4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.327 -11.106 2.588 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.172 -13.136 2.687 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.201 -12.645 4.061 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.442 -12.592 5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.115 -13.485 4.036 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.312 -14.504 6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.411 -14.878 2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.976 -16.588 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.755 -16.701 5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.042 -17.616 4.504 1.00 0.00 H new ATOM 311 N LYS A 25 -3.060 -8.440 1.538 1.00 0.00 N ATOM 312 CA LYS A 25 -3.507 -7.091 1.212 1.00 0.00 C ATOM 313 C LYS A 25 -4.583 -6.624 2.186 1.00 0.00 C ATOM 314 O LYS A 25 -4.475 -5.548 2.775 1.00 0.00 O ATOM 315 CB LYS A 25 -4.044 -7.042 -0.220 1.00 0.00 C ATOM 316 CG LYS A 25 -3.976 -5.661 -0.849 1.00 0.00 C ATOM 317 CD LYS A 25 -4.112 -5.729 -2.360 1.00 0.00 C ATOM 318 CE LYS A 25 -5.550 -5.994 -2.780 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.768 -5.705 -4.224 1.00 0.00 N ATOM 0 H LYS A 25 -2.920 -9.045 0.728 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.651 -6.421 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.477 -7.741 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.079 -7.382 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.768 -5.034 -0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.029 -5.188 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.771 -4.792 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.467 -6.517 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.802 -7.035 -2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.222 -5.380 -2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.760 -5.898 -4.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.552 -4.706 -4.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.145 -6.309 -4.797 1.00 0.00 H new ATOM 333 N ASP A 26 -5.618 -7.439 2.353 1.00 0.00 N ATOM 334 CA ASP A 26 -6.713 -7.110 3.258 1.00 0.00 C ATOM 335 C ASP A 26 -6.190 -6.422 4.516 1.00 0.00 C ATOM 336 O ASP A 26 -6.607 -5.313 4.846 1.00 0.00 O ATOM 337 CB ASP A 26 -7.487 -8.373 3.637 1.00 0.00 C ATOM 338 CG ASP A 26 -6.585 -9.583 3.782 1.00 0.00 C ATOM 339 OD1 ASP A 26 -5.877 -9.675 4.806 1.00 0.00 O ATOM 340 OD2 ASP A 26 -6.587 -10.438 2.871 1.00 0.00 O ATOM 0 H ASP A 26 -5.722 -8.333 1.873 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.384 -6.423 2.742 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.016 -8.204 4.575 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.242 -8.575 2.877 1.00 0.00 H new ATOM 345 N GLN A 27 -5.276 -7.090 5.212 1.00 0.00 N ATOM 346 CA GLN A 27 -4.698 -6.543 6.434 1.00 0.00 C ATOM 347 C GLN A 27 -4.053 -5.186 6.171 1.00 0.00 C ATOM 348 O GLN A 27 -4.053 -4.309 7.036 1.00 0.00 O ATOM 349 CB GLN A 27 -3.663 -7.510 7.011 1.00 0.00 C ATOM 350 CG GLN A 27 -4.208 -8.908 7.260 1.00 0.00 C ATOM 351 CD GLN A 27 -5.576 -8.893 7.914 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.911 -7.971 8.658 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.375 -9.917 7.639 1.00 0.00 N ATOM 0 H GLN A 27 -4.920 -8.010 4.951 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.502 -6.408 7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.818 -7.575 6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.283 -7.105 7.949 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.268 -9.444 6.313 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.512 -9.458 7.894 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.056 -10.660 7.017 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.307 -9.961 8.050 1.00 0.00 H new ATOM 362 N LEU A 28 -3.502 -5.021 4.974 1.00 0.00 N ATOM 363 CA LEU A 28 -2.852 -3.771 4.596 1.00 0.00 C ATOM 364 C LEU A 28 -3.881 -2.665 4.382 1.00 0.00 C ATOM 365 O LEU A 28 -3.763 -1.575 4.942 1.00 0.00 O ATOM 366 CB LEU A 28 -2.025 -3.966 3.325 1.00 0.00 C ATOM 367 CG LEU A 28 -1.212 -2.757 2.860 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.174 -2.774 3.484 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.115 -2.732 1.342 1.00 0.00 C ATOM 0 H LEU A 28 -3.492 -5.737 4.248 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.190 -3.474 5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.340 -4.799 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.698 -4.258 2.519 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.724 -1.852 3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.738 -1.906 3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.085 -2.743 4.570 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.695 -3.685 3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.533 -1.865 1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.627 -3.642 0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.116 -2.671 0.914 1.00 0.00 H new ATOM 381 N VAL A 29 -4.892 -2.954 3.569 1.00 0.00 N ATOM 382 CA VAL A 29 -5.945 -1.986 3.284 1.00 0.00 C ATOM 383 C VAL A 29 -6.389 -1.268 4.553 1.00 0.00 C ATOM 384 O VAL A 29 -6.348 -0.040 4.630 1.00 0.00 O ATOM 385 CB VAL A 29 -7.167 -2.661 2.634 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.304 -1.664 2.471 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.788 -3.273 1.294 1.00 0.00 C ATOM 0 H VAL A 29 -5.004 -3.851 3.096 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.527 -1.260 2.587 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.509 -3.462 3.290 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.159 -2.159 2.010 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.592 -1.278 3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.977 -0.840 1.837 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.664 -3.746 0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.420 -2.492 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.009 -4.020 1.443 1.00 0.00 H new ATOM 397 N SER A 30 -6.815 -2.041 5.546 1.00 0.00 N ATOM 398 CA SER A 30 -7.271 -1.478 6.812 1.00 0.00 C ATOM 399 C SER A 30 -6.208 -0.565 7.415 1.00 0.00 C ATOM 400 O SER A 30 -6.525 0.442 8.047 1.00 0.00 O ATOM 401 CB SER A 30 -7.617 -2.597 7.796 1.00 0.00 C ATOM 402 OG SER A 30 -8.406 -2.108 8.867 1.00 0.00 O ATOM 0 H SER A 30 -6.854 -3.059 5.499 1.00 0.00 H new ATOM 0 HA SER A 30 -8.165 -0.886 6.617 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.155 -3.389 7.276 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.700 -3.038 8.187 1.00 0.00 H new ATOM 0 HG SER A 30 -8.615 -2.842 9.481 1.00 0.00 H new ATOM 408 N HIS A 31 -4.944 -0.926 7.214 1.00 0.00 N ATOM 409 CA HIS A 31 -3.833 -0.140 7.737 1.00 0.00 C ATOM 410 C HIS A 31 -3.685 1.171 6.970 1.00 0.00 C ATOM 411 O HIS A 31 -3.543 2.237 7.567 1.00 0.00 O ATOM 412 CB HIS A 31 -2.532 -0.940 7.657 1.00 0.00 C ATOM 413 CG HIS A 31 -1.342 -0.205 8.193 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.154 0.044 9.536 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.276 0.335 7.559 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.024 0.707 9.705 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.529 0.896 8.520 1.00 0.00 N ATOM 0 H HIS A 31 -4.664 -1.757 6.693 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.045 0.092 8.781 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.653 -1.871 8.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.344 -1.209 6.618 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.092 0.327 6.495 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.379 1.038 10.651 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.410 1.380 8.347 1.00 0.00 H new ATOM 425 N GLN A 32 -3.720 1.081 5.644 1.00 0.00 N ATOM 426 CA GLN A 32 -3.588 2.260 4.796 1.00 0.00 C ATOM 427 C GLN A 32 -4.846 3.120 4.861 1.00 0.00 C ATOM 428 O GLN A 32 -4.839 4.282 4.452 1.00 0.00 O ATOM 429 CB GLN A 32 -3.314 1.846 3.349 1.00 0.00 C ATOM 430 CG GLN A 32 -1.969 1.163 3.157 1.00 0.00 C ATOM 431 CD GLN A 32 -1.605 0.992 1.695 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.394 1.312 0.806 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.405 0.485 1.439 1.00 0.00 N ATOM 0 H GLN A 32 -3.838 0.205 5.135 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.747 2.848 5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.105 1.174 3.016 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.358 2.730 2.712 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.195 1.747 3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.990 0.186 3.639 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.217 0.234 2.207 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.105 0.347 0.474 1.00 0.00 H new ATOM 442 N LYS A 33 -5.926 2.543 5.377 1.00 0.00 N ATOM 443 CA LYS A 33 -7.192 3.256 5.497 1.00 0.00 C ATOM 444 C LYS A 33 -7.139 4.273 6.632 1.00 0.00 C ATOM 445 O LYS A 33 -7.871 5.263 6.628 1.00 0.00 O ATOM 446 CB LYS A 33 -8.336 2.268 5.737 1.00 0.00 C ATOM 447 CG LYS A 33 -8.895 1.662 4.460 1.00 0.00 C ATOM 448 CD LYS A 33 -10.049 0.718 4.750 1.00 0.00 C ATOM 449 CE LYS A 33 -11.348 1.477 4.972 1.00 0.00 C ATOM 450 NZ LYS A 33 -12.541 0.632 4.685 1.00 0.00 N ATOM 0 H LYS A 33 -5.950 1.582 5.719 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.370 3.789 4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.982 1.466 6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.139 2.777 6.269 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.233 2.458 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.106 1.123 3.936 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.170 0.023 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.819 0.122 5.633 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.392 1.828 6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.366 2.360 4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -13.406 1.186 4.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -12.513 0.317 3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.538 -0.198 5.312 1.00 0.00 H new ATOM 464 N THR A 34 -6.265 4.024 7.603 1.00 0.00 N ATOM 465 CA THR A 34 -6.116 4.918 8.744 1.00 0.00 C ATOM 466 C THR A 34 -4.880 5.798 8.595 1.00 0.00 C ATOM 467 O THR A 34 -4.311 6.260 9.585 1.00 0.00 O ATOM 468 CB THR A 34 -6.016 4.132 10.065 1.00 0.00 C ATOM 469 OG1 THR A 34 -5.937 5.039 11.170 1.00 0.00 O ATOM 470 CG2 THR A 34 -4.798 3.221 10.061 1.00 0.00 C ATOM 0 H THR A 34 -5.650 3.210 7.621 1.00 0.00 H new ATOM 0 HA THR A 34 -7.006 5.547 8.771 1.00 0.00 H new ATOM 0 HB THR A 34 -6.910 3.516 10.165 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.199 5.668 11.025 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.748 2.676 11.004 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.876 2.513 9.236 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.896 3.820 9.940 1.00 0.00 H new ATOM 478 N HIS A 35 -4.469 6.027 7.352 1.00 0.00 N ATOM 479 CA HIS A 35 -3.299 6.854 7.074 1.00 0.00 C ATOM 480 C HIS A 35 -3.692 8.106 6.296 1.00 0.00 C ATOM 481 O HIS A 35 -3.002 8.509 5.360 1.00 0.00 O ATOM 482 CB HIS A 35 -2.260 6.055 6.286 1.00 0.00 C ATOM 483 CG HIS A 35 -1.295 5.308 7.154 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.403 5.934 8.000 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.086 3.980 7.306 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.314 5.023 8.632 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.081 3.828 8.229 1.00 0.00 N ATOM 0 H HIS A 35 -4.928 5.652 6.522 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.866 7.160 8.026 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.774 5.347 5.636 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.704 6.735 5.640 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.612 3.187 6.796 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.091 5.221 9.355 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.299 2.938 8.551 1.00 0.00 H new