USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=11 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 162:sc= 0.238 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -1.7 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -1.78 K(o=-3.3,f=-5.6) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.0587 K(o=-3.3,f=-5.1) USER MOD Set 2.1: A 23 SER OG : rot 70:sc= 1.21 USER MOD Set 2.2: A 27 GLN : amide:sc= -0.826 K(o=0.39,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 25 LYS NZ :NH3+ 154:sc= -0.14 (180deg=-0.557) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.8! C(o=-2.8!,f=-1.4!) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.444 (180deg=-0.588) USER MOD Single : A 34 THR OG1 : rot -70:sc= 0.998 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 2.984 -6.501 0.507 1.00 0.00 N ATOM 131 CA TYR A 13 2.104 -5.657 1.306 1.00 0.00 C ATOM 132 C TYR A 13 2.904 -4.831 2.309 1.00 0.00 C ATOM 133 O TYR A 13 2.939 -5.145 3.498 1.00 0.00 O ATOM 134 CB TYR A 13 1.071 -6.513 2.042 1.00 0.00 C ATOM 135 CG TYR A 13 0.514 -7.642 1.205 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.012 -7.403 -0.059 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.514 -8.948 1.677 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.523 -8.431 -0.826 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.007 -9.984 0.916 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.511 -9.720 -0.335 1.00 0.00 C ATOM 141 OH TYR A 13 -1.018 -10.747 -1.097 1.00 0.00 O ATOM 0 HA TYR A 13 1.587 -4.975 0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.529 -6.929 2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.250 -5.875 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.021 -6.396 -0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.918 -9.158 2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.930 -8.227 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.016 -10.994 1.298 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.933 -11.591 -0.606 1.00 0.00 H new ATOM 151 N GLU A 14 3.544 -3.774 1.819 1.00 0.00 N ATOM 152 CA GLU A 14 4.343 -2.903 2.672 1.00 0.00 C ATOM 153 C GLU A 14 3.788 -1.482 2.671 1.00 0.00 C ATOM 154 O GLU A 14 3.582 -0.884 1.615 1.00 0.00 O ATOM 155 CB GLU A 14 5.801 -2.893 2.205 1.00 0.00 C ATOM 156 CG GLU A 14 6.650 -1.831 2.884 1.00 0.00 C ATOM 157 CD GLU A 14 7.106 -2.247 4.269 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.297 -2.147 5.215 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.272 -2.673 4.406 1.00 0.00 O ATOM 0 H GLU A 14 3.525 -3.501 0.837 1.00 0.00 H new ATOM 0 HA GLU A 14 4.297 -3.292 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.241 -3.873 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.827 -2.733 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.523 -1.619 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.079 -0.906 2.956 1.00 0.00 H new ATOM 166 N CYS A 15 3.547 -0.947 3.863 1.00 0.00 N ATOM 167 CA CYS A 15 3.014 0.403 4.003 1.00 0.00 C ATOM 168 C CYS A 15 4.090 1.445 3.711 1.00 0.00 C ATOM 169 O CYS A 15 4.980 1.681 4.528 1.00 0.00 O ATOM 170 CB CYS A 15 2.457 0.611 5.412 1.00 0.00 C ATOM 171 SG CYS A 15 1.790 2.280 5.710 1.00 0.00 S ATOM 0 H CYS A 15 3.713 -1.428 4.747 1.00 0.00 H new ATOM 0 HA CYS A 15 2.208 0.525 3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.669 -0.121 5.591 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.247 0.413 6.136 1.00 0.00 H new ATOM 0 HG CYS A 15 1.011 2.257 6.750 1.00 0.00 H new ATOM 176 N CYS A 16 4.001 2.067 2.540 1.00 0.00 N ATOM 177 CA CYS A 16 4.965 3.084 2.138 1.00 0.00 C ATOM 178 C CYS A 16 4.575 4.452 2.691 1.00 0.00 C ATOM 179 O CYS A 16 4.731 5.471 2.019 1.00 0.00 O ATOM 180 CB CYS A 16 5.065 3.148 0.613 1.00 0.00 C ATOM 181 SG CYS A 16 6.188 1.910 -0.111 1.00 0.00 S ATOM 0 H CYS A 16 3.270 1.884 1.852 1.00 0.00 H new ATOM 0 HA CYS A 16 5.937 2.809 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.070 3.013 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.403 4.143 0.323 1.00 0.00 H new ATOM 0 HG CYS A 16 6.204 2.042 -1.404 1.00 0.00 H new ATOM 186 N GLU A 17 4.068 4.465 3.920 1.00 0.00 N ATOM 187 CA GLU A 17 3.656 5.707 4.562 1.00 0.00 C ATOM 188 C GLU A 17 4.313 5.856 5.932 1.00 0.00 C ATOM 189 O GLU A 17 4.833 6.919 6.271 1.00 0.00 O ATOM 190 CB GLU A 17 2.133 5.752 4.707 1.00 0.00 C ATOM 191 CG GLU A 17 1.396 5.778 3.379 1.00 0.00 C ATOM 192 CD GLU A 17 1.225 7.183 2.835 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.018 8.112 3.644 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.299 7.355 1.600 1.00 0.00 O ATOM 0 H GLU A 17 3.933 3.630 4.490 1.00 0.00 H new ATOM 0 HA GLU A 17 3.978 6.536 3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.805 4.883 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.857 6.635 5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.941 5.175 2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.415 5.318 3.503 1.00 0.00 H new ATOM 201 N CYS A 18 4.284 4.782 6.714 1.00 0.00 N ATOM 202 CA CYS A 18 4.875 4.791 8.047 1.00 0.00 C ATOM 203 C CYS A 18 6.014 3.780 8.144 1.00 0.00 C ATOM 204 O CYS A 18 7.057 4.058 8.733 1.00 0.00 O ATOM 205 CB CYS A 18 3.811 4.481 9.101 1.00 0.00 C ATOM 206 SG CYS A 18 3.114 2.802 8.982 1.00 0.00 S ATOM 0 H CYS A 18 3.858 3.895 6.448 1.00 0.00 H new ATOM 0 HA CYS A 18 5.280 5.786 8.231 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.247 4.613 10.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.002 5.206 9.010 1.00 0.00 H new ATOM 0 HG CYS A 18 2.632 2.616 7.789 1.00 0.00 H new ATOM 211 N GLY A 19 5.804 2.603 7.561 1.00 0.00 N ATOM 212 CA GLY A 19 6.821 1.568 7.592 1.00 0.00 C ATOM 213 C GLY A 19 6.360 0.326 8.329 1.00 0.00 C ATOM 214 O GLY A 19 6.834 0.034 9.427 1.00 0.00 O ATOM 0 H GLY A 19 4.948 2.348 7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.095 1.301 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.719 1.959 8.071 1.00 0.00 H new ATOM 218 N LYS A 20 5.432 -0.408 7.725 1.00 0.00 N ATOM 219 CA LYS A 20 4.906 -1.626 8.329 1.00 0.00 C ATOM 220 C LYS A 20 4.504 -2.636 7.258 1.00 0.00 C ATOM 221 O LYS A 20 3.795 -2.300 6.310 1.00 0.00 O ATOM 222 CB LYS A 20 3.702 -1.301 9.216 1.00 0.00 C ATOM 223 CG LYS A 20 4.081 -0.872 10.623 1.00 0.00 C ATOM 224 CD LYS A 20 2.851 -0.629 11.482 1.00 0.00 C ATOM 225 CE LYS A 20 2.358 0.805 11.355 1.00 0.00 C ATOM 226 NZ LYS A 20 1.461 1.184 12.482 1.00 0.00 N ATOM 0 H LYS A 20 5.028 -0.180 6.816 1.00 0.00 H new ATOM 0 HA LYS A 20 5.693 -2.067 8.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.120 -0.507 8.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.057 -2.178 9.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.702 -1.640 11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.680 0.037 10.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.058 -1.315 11.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.086 -0.843 12.525 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.212 1.482 11.327 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.826 0.924 10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.146 2.168 12.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.633 0.554 12.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.976 1.095 13.381 1.00 0.00 H new ATOM 240 N VAL A 21 4.961 -3.874 7.417 1.00 0.00 N ATOM 241 CA VAL A 21 4.647 -4.933 6.466 1.00 0.00 C ATOM 242 C VAL A 21 3.499 -5.801 6.969 1.00 0.00 C ATOM 243 O VAL A 21 3.223 -5.850 8.167 1.00 0.00 O ATOM 244 CB VAL A 21 5.872 -5.826 6.196 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.552 -6.863 5.130 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.068 -4.980 5.787 1.00 0.00 C ATOM 0 H VAL A 21 5.550 -4.168 8.196 1.00 0.00 H new ATOM 0 HA VAL A 21 4.350 -4.446 5.537 1.00 0.00 H new ATOM 0 HB VAL A 21 6.126 -6.352 7.116 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.429 -7.485 4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.726 -7.489 5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.271 -6.359 4.205 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.925 -5.627 5.600 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.828 -4.425 4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.310 -4.280 6.587 1.00 0.00 H new ATOM 256 N PHE A 22 2.834 -6.486 6.044 1.00 0.00 N ATOM 257 CA PHE A 22 1.714 -7.353 6.394 1.00 0.00 C ATOM 258 C PHE A 22 1.841 -8.709 5.705 1.00 0.00 C ATOM 259 O PHE A 22 2.709 -8.906 4.855 1.00 0.00 O ATOM 260 CB PHE A 22 0.390 -6.693 6.005 1.00 0.00 C ATOM 261 CG PHE A 22 0.081 -5.456 6.798 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.716 -4.258 6.514 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.845 -5.491 7.829 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.434 -3.118 7.243 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.131 -4.354 8.561 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.492 -3.166 8.267 1.00 0.00 C ATOM 0 H PHE A 22 3.051 -6.458 5.048 1.00 0.00 H new ATOM 0 HA PHE A 22 1.731 -7.510 7.473 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.418 -6.438 4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.418 -7.412 6.139 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.440 -4.214 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.349 -6.417 8.063 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.937 -2.191 7.012 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.854 -4.395 9.362 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.716 -2.276 8.836 1.00 0.00 H new ATOM 276 N SER A 23 0.970 -9.640 6.079 1.00 0.00 N ATOM 277 CA SER A 23 0.986 -10.979 5.502 1.00 0.00 C ATOM 278 C SER A 23 -0.002 -11.083 4.344 1.00 0.00 C ATOM 279 O SER A 23 0.261 -11.758 3.349 1.00 0.00 O ATOM 280 CB SER A 23 0.651 -12.022 6.570 1.00 0.00 C ATOM 281 OG SER A 23 -0.314 -11.526 7.481 1.00 0.00 O ATOM 0 H SER A 23 0.244 -9.492 6.780 1.00 0.00 H new ATOM 0 HA SER A 23 1.988 -11.171 5.120 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.275 -12.927 6.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.557 -12.299 7.109 1.00 0.00 H new ATOM 0 HG SER A 23 -1.179 -11.444 7.028 1.00 0.00 H new ATOM 287 N ARG A 24 -1.140 -10.410 4.483 1.00 0.00 N ATOM 288 CA ARG A 24 -2.169 -10.428 3.451 1.00 0.00 C ATOM 289 C ARG A 24 -2.595 -9.010 3.084 1.00 0.00 C ATOM 290 O ARG A 24 -2.747 -8.151 3.953 1.00 0.00 O ATOM 291 CB ARG A 24 -3.382 -11.231 3.923 1.00 0.00 C ATOM 292 CG ARG A 24 -3.043 -12.645 4.365 1.00 0.00 C ATOM 293 CD ARG A 24 -4.297 -13.467 4.614 1.00 0.00 C ATOM 294 NE ARG A 24 -4.005 -14.894 4.715 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.355 -15.441 5.737 1.00 0.00 C ATOM 296 NH1 ARG A 24 -2.932 -14.683 6.739 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.127 -16.748 5.757 1.00 0.00 N ATOM 0 H ARG A 24 -1.372 -9.846 5.300 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.750 -10.904 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.855 -10.704 4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.113 -11.277 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.435 -13.130 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.444 -12.609 5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.775 -13.129 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.007 -13.299 3.805 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.317 -15.505 3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.105 -13.678 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.433 -15.105 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.451 -17.334 4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.628 -17.167 6.542 1.00 0.00 H new ATOM 311 N LYS A 25 -2.786 -8.770 1.791 1.00 0.00 N ATOM 312 CA LYS A 25 -3.195 -7.457 1.307 1.00 0.00 C ATOM 313 C LYS A 25 -4.328 -6.893 2.158 1.00 0.00 C ATOM 314 O LYS A 25 -4.261 -5.755 2.623 1.00 0.00 O ATOM 315 CB LYS A 25 -3.636 -7.544 -0.155 1.00 0.00 C ATOM 316 CG LYS A 25 -4.297 -6.276 -0.668 1.00 0.00 C ATOM 317 CD LYS A 25 -3.320 -5.112 -0.700 1.00 0.00 C ATOM 318 CE LYS A 25 -2.588 -5.036 -2.031 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.515 -4.742 -3.159 1.00 0.00 N ATOM 0 H LYS A 25 -2.664 -9.469 1.058 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.339 -6.787 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.768 -7.767 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.330 -8.377 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.691 -6.449 -1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.145 -6.023 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.857 -4.180 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.597 -5.220 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.822 -4.263 -1.980 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.076 -5.980 -2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.991 -4.275 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.926 -5.630 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.276 -4.115 -2.828 1.00 0.00 H new ATOM 333 N ASP A 26 -5.367 -7.696 2.360 1.00 0.00 N ATOM 334 CA ASP A 26 -6.514 -7.278 3.157 1.00 0.00 C ATOM 335 C ASP A 26 -6.061 -6.558 4.424 1.00 0.00 C ATOM 336 O ASP A 26 -6.562 -5.482 4.750 1.00 0.00 O ATOM 337 CB ASP A 26 -7.376 -8.487 3.523 1.00 0.00 C ATOM 338 CG ASP A 26 -6.760 -9.325 4.626 1.00 0.00 C ATOM 339 OD1 ASP A 26 -6.999 -9.013 5.811 1.00 0.00 O ATOM 340 OD2 ASP A 26 -6.039 -10.292 4.304 1.00 0.00 O ATOM 0 H ASP A 26 -5.438 -8.641 1.982 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.108 -6.586 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.362 -8.145 3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.522 -9.107 2.638 1.00 0.00 H new ATOM 345 N GLN A 27 -5.113 -7.161 5.134 1.00 0.00 N ATOM 346 CA GLN A 27 -4.595 -6.578 6.366 1.00 0.00 C ATOM 347 C GLN A 27 -3.903 -5.247 6.090 1.00 0.00 C ATOM 348 O GLN A 27 -3.863 -4.366 6.949 1.00 0.00 O ATOM 349 CB GLN A 27 -3.619 -7.543 7.041 1.00 0.00 C ATOM 350 CG GLN A 27 -4.172 -8.950 7.208 1.00 0.00 C ATOM 351 CD GLN A 27 -3.094 -9.967 7.525 1.00 0.00 C ATOM 352 OE1 GLN A 27 -2.863 -10.903 6.758 1.00 0.00 O ATOM 353 NE2 GLN A 27 -2.425 -9.789 8.658 1.00 0.00 N ATOM 0 H GLN A 27 -4.688 -8.052 4.878 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.437 -6.397 7.034 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.702 -7.589 6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.350 -7.149 8.021 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.914 -8.952 8.006 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.687 -9.245 6.294 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.649 -9.000 9.264 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.687 -10.441 8.922 1.00 0.00 H new ATOM 362 N LEU A 28 -3.359 -5.108 4.886 1.00 0.00 N ATOM 363 CA LEU A 28 -2.667 -3.884 4.496 1.00 0.00 C ATOM 364 C LEU A 28 -3.663 -2.774 4.179 1.00 0.00 C ATOM 365 O LEU A 28 -3.467 -1.621 4.564 1.00 0.00 O ATOM 366 CB LEU A 28 -1.773 -4.145 3.282 1.00 0.00 C ATOM 367 CG LEU A 28 -0.863 -2.992 2.859 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.478 -3.081 3.571 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.669 -2.992 1.350 1.00 0.00 C ATOM 0 H LEU A 28 -3.384 -5.827 4.163 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.047 -3.563 5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.150 -5.014 3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.409 -4.408 2.437 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.340 -2.054 3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.112 -2.252 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.322 -3.031 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.962 -4.024 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.019 -2.164 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.214 -3.933 1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.635 -2.878 0.859 1.00 0.00 H new ATOM 381 N VAL A 29 -4.734 -3.129 3.476 1.00 0.00 N ATOM 382 CA VAL A 29 -5.763 -2.163 3.109 1.00 0.00 C ATOM 383 C VAL A 29 -6.361 -1.502 4.346 1.00 0.00 C ATOM 384 O VAL A 29 -6.385 -0.276 4.457 1.00 0.00 O ATOM 385 CB VAL A 29 -6.893 -2.827 2.299 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.972 -1.811 1.956 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.335 -3.471 1.039 1.00 0.00 C ATOM 0 H VAL A 29 -4.912 -4.079 3.149 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.281 -1.405 2.492 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.345 -3.608 2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.762 -2.298 1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.390 -1.400 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.538 -1.006 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.146 -3.936 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.857 -2.710 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.602 -4.230 1.312 1.00 0.00 H new ATOM 397 N SER A 30 -6.843 -2.322 5.274 1.00 0.00 N ATOM 398 CA SER A 30 -7.445 -1.817 6.503 1.00 0.00 C ATOM 399 C SER A 30 -6.498 -0.856 7.216 1.00 0.00 C ATOM 400 O SER A 30 -6.932 0.110 7.844 1.00 0.00 O ATOM 401 CB SER A 30 -7.809 -2.976 7.432 1.00 0.00 C ATOM 402 OG SER A 30 -8.777 -3.823 6.836 1.00 0.00 O ATOM 0 H SER A 30 -6.829 -3.339 5.199 1.00 0.00 H new ATOM 0 HA SER A 30 -8.353 -1.275 6.238 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.914 -3.551 7.669 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.194 -2.584 8.373 1.00 0.00 H new ATOM 0 HG SER A 30 -8.991 -4.557 7.449 1.00 0.00 H new ATOM 408 N HIS A 31 -5.201 -1.130 7.115 1.00 0.00 N ATOM 409 CA HIS A 31 -4.191 -0.291 7.750 1.00 0.00 C ATOM 410 C HIS A 31 -4.000 1.009 6.975 1.00 0.00 C ATOM 411 O HIS A 31 -4.279 2.094 7.486 1.00 0.00 O ATOM 412 CB HIS A 31 -2.862 -1.041 7.847 1.00 0.00 C ATOM 413 CG HIS A 31 -1.706 -0.165 8.221 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.620 0.493 9.430 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.583 0.158 7.538 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.496 1.184 9.474 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.152 0.998 8.338 1.00 0.00 N ATOM 0 H HIS A 31 -4.825 -1.926 6.600 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.536 -0.047 8.755 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.957 -1.838 8.585 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.652 -1.517 6.889 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.316 0.452 10.174 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.315 -0.182 6.548 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.163 1.797 10.298 1.00 0.00 H new ATOM 425 N GLN A 32 -3.521 0.892 5.740 1.00 0.00 N ATOM 426 CA GLN A 32 -3.291 2.058 4.896 1.00 0.00 C ATOM 427 C GLN A 32 -4.380 3.105 5.106 1.00 0.00 C ATOM 428 O GLN A 32 -4.097 4.298 5.217 1.00 0.00 O ATOM 429 CB GLN A 32 -3.240 1.647 3.424 1.00 0.00 C ATOM 430 CG GLN A 32 -1.906 1.051 3.005 1.00 0.00 C ATOM 431 CD GLN A 32 -1.720 1.035 1.501 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.185 1.933 0.797 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.038 0.012 0.999 1.00 0.00 N ATOM 0 H GLN A 32 -3.285 0.001 5.302 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.333 2.495 5.177 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.030 0.921 3.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.450 2.519 2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.098 1.623 3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.831 0.033 3.387 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.671 -0.710 1.619 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.881 -0.052 -0.007 1.00 0.00 H new ATOM 442 N LYS A 33 -5.628 2.651 5.160 1.00 0.00 N ATOM 443 CA LYS A 33 -6.761 3.548 5.357 1.00 0.00 C ATOM 444 C LYS A 33 -6.416 4.650 6.354 1.00 0.00 C ATOM 445 O LYS A 33 -6.674 5.828 6.107 1.00 0.00 O ATOM 446 CB LYS A 33 -7.979 2.763 5.851 1.00 0.00 C ATOM 447 CG LYS A 33 -8.788 2.129 4.732 1.00 0.00 C ATOM 448 CD LYS A 33 -10.224 1.876 5.157 1.00 0.00 C ATOM 449 CE LYS A 33 -10.379 0.513 5.814 1.00 0.00 C ATOM 450 NZ LYS A 33 -10.365 -0.590 4.814 1.00 0.00 N ATOM 0 H LYS A 33 -5.880 1.667 5.070 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.997 4.010 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.645 1.982 6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.624 3.431 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.776 2.781 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.324 1.188 4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.541 2.654 5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.878 1.938 4.287 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.573 0.362 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.314 0.484 6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.800 -1.439 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.902 -0.302 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.383 -0.801 4.543 1.00 0.00 H new ATOM 464 N THR A 34 -5.829 4.259 7.481 1.00 0.00 N ATOM 465 CA THR A 34 -5.448 5.214 8.515 1.00 0.00 C ATOM 466 C THR A 34 -4.702 6.402 7.918 1.00 0.00 C ATOM 467 O THR A 34 -4.971 7.553 8.263 1.00 0.00 O ATOM 468 CB THR A 34 -4.563 4.555 9.590 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.305 4.175 9.023 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.249 3.332 10.180 1.00 0.00 C ATOM 0 H THR A 34 -5.607 3.288 7.701 1.00 0.00 H new ATOM 0 HA THR A 34 -6.371 5.563 8.978 1.00 0.00 H new ATOM 0 HB THR A 34 -4.398 5.280 10.387 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.437 3.425 8.406 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.605 2.883 10.937 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.193 3.629 10.637 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.441 2.606 9.390 1.00 0.00 H new ATOM 478 N HIS A 35 -3.765 6.116 7.020 1.00 0.00 N ATOM 479 CA HIS A 35 -2.981 7.162 6.373 1.00 0.00 C ATOM 480 C HIS A 35 -3.743 7.764 5.197 1.00 0.00 C ATOM 481 O HIS A 35 -3.596 7.322 4.058 1.00 0.00 O ATOM 482 CB HIS A 35 -1.641 6.603 5.895 1.00 0.00 C ATOM 483 CG HIS A 35 -0.923 5.797 6.934 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.338 6.357 8.049 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.700 4.465 7.022 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.216 5.404 8.778 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.010 4.246 8.177 1.00 0.00 N ATOM 0 H HIS A 35 -3.530 5.169 6.724 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.797 7.949 7.105 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.809 5.980 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.003 7.429 5.583 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.333 7.351 8.276 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.021 3.714 6.315 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.747 5.548 9.707 1.00 0.00 H new