USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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 25 ASN : amide:sc= 0.0426 K(o=0.11,f=-3.9!) USER MOD Set 1.2: A 29 HIS : no HD1:sc= 0.0679 K(o=0.11,f=-1.6) USER MOD Set 2.1: A 15 CYS SG : rot -129:sc= 0.665 USER MOD Set 2.2: A 18 CYS SG : rot -67:sc= -3.18! USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.397 K(o=-1.6,f=-6.5!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.552 K(o=-1.6,f=-6.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.257 X(o=0.26,f=-0.0018) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0151 X(o=-0.015,f=-0.16) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0276 X(o=-0.028,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0698 USER MOD Single : A 32 GLN : amide:sc= -0.226 K(o=-0.23,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.314 -3.131 3.614 1.00 0.00 N ATOM 100 CA LYS A 11 -9.396 -1.675 3.589 1.00 0.00 C ATOM 101 C LYS A 11 -8.876 -1.123 2.265 1.00 0.00 C ATOM 102 O LYS A 11 -7.867 -1.581 1.728 1.00 0.00 O ATOM 103 CB LYS A 11 -8.598 -1.079 4.751 1.00 0.00 C ATOM 104 CG LYS A 11 -9.048 -1.573 6.115 1.00 0.00 C ATOM 105 CD LYS A 11 -10.478 -1.155 6.415 1.00 0.00 C ATOM 106 CE LYS A 11 -11.475 -2.201 5.941 1.00 0.00 C ATOM 107 NZ LYS A 11 -11.766 -3.209 6.997 1.00 0.00 N ATOM 0 HA LYS A 11 -10.444 -1.393 3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.543 -1.319 4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.684 0.007 4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.970 -2.660 6.154 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.384 -1.178 6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.595 -0.999 7.487 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.689 -0.203 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.401 -1.710 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.081 -2.704 5.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.449 -3.904 6.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.886 -3.695 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.166 -2.733 7.831 1.00 0.00 H new ATOM 121 N PRO A 12 -9.579 -0.116 1.726 1.00 0.00 N ATOM 122 CA PRO A 12 -9.206 0.521 0.460 1.00 0.00 C ATOM 123 C PRO A 12 -7.929 1.346 0.580 1.00 0.00 C ATOM 124 O PRO A 12 -7.022 1.229 -0.244 1.00 0.00 O ATOM 125 CB PRO A 12 -10.401 1.426 0.152 1.00 0.00 C ATOM 126 CG PRO A 12 -11.011 1.713 1.481 1.00 0.00 C ATOM 127 CD PRO A 12 -10.792 0.479 2.312 1.00 0.00 C ATOM 0 HA PRO A 12 -8.998 -0.212 -0.319 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.085 2.343 -0.345 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.111 0.932 -0.511 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.546 2.583 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.074 1.934 1.383 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.651 0.723 3.365 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.642 -0.201 2.253 1.00 0.00 H new ATOM 135 N PHE A 13 -7.865 2.180 1.613 1.00 0.00 N ATOM 136 CA PHE A 13 -6.699 3.026 1.840 1.00 0.00 C ATOM 137 C PHE A 13 -5.550 2.219 2.439 1.00 0.00 C ATOM 138 O PHE A 13 -5.516 1.969 3.643 1.00 0.00 O ATOM 139 CB PHE A 13 -7.059 4.188 2.769 1.00 0.00 C ATOM 140 CG PHE A 13 -8.346 4.871 2.403 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.383 5.808 1.384 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.518 4.575 3.080 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.566 6.438 1.044 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.704 5.201 2.745 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.727 6.135 1.727 1.00 0.00 C ATOM 0 H PHE A 13 -8.606 2.288 2.305 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.377 3.425 0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.132 3.816 3.791 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.251 4.920 2.753 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.477 6.050 0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.505 3.847 3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.582 7.165 0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.612 4.960 3.278 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.652 6.627 1.466 1.00 0.00 H new ATOM 155 N GLN A 14 -4.613 1.814 1.588 1.00 0.00 N ATOM 156 CA GLN A 14 -3.464 1.035 2.033 1.00 0.00 C ATOM 157 C GLN A 14 -2.158 1.732 1.665 1.00 0.00 C ATOM 158 O GLN A 14 -2.029 2.299 0.580 1.00 0.00 O ATOM 159 CB GLN A 14 -3.500 -0.364 1.415 1.00 0.00 C ATOM 160 CG GLN A 14 -4.689 -1.198 1.866 1.00 0.00 C ATOM 161 CD GLN A 14 -4.485 -2.681 1.631 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.263 -3.322 0.924 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.434 -3.235 2.224 1.00 0.00 N ATOM 0 H GLN A 14 -4.627 2.012 0.588 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.515 0.947 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.522 -0.272 0.329 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.580 -0.889 1.672 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.869 -1.024 2.927 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.581 -0.869 1.333 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.815 -2.666 2.801 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.245 -4.230 2.102 1.00 0.00 H new ATOM 172 N CYS A 15 -1.192 1.686 2.576 1.00 0.00 N ATOM 173 CA CYS A 15 0.105 2.313 2.349 1.00 0.00 C ATOM 174 C CYS A 15 0.717 1.836 1.035 1.00 0.00 C ATOM 175 O CYS A 15 0.208 0.912 0.401 1.00 0.00 O ATOM 176 CB CYS A 15 1.054 2.004 3.508 1.00 0.00 C ATOM 177 SG CYS A 15 2.356 3.255 3.756 1.00 0.00 S ATOM 0 H CYS A 15 -1.283 1.221 3.479 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.046 3.391 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.473 1.913 4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.524 1.036 3.331 1.00 0.00 H new ATOM 0 HG CYS A 15 3.515 2.669 3.816 1.00 0.00 H new ATOM 182 N GLU A 16 1.812 2.474 0.633 1.00 0.00 N ATOM 183 CA GLU A 16 2.493 2.115 -0.606 1.00 0.00 C ATOM 184 C GLU A 16 3.890 1.572 -0.321 1.00 0.00 C ATOM 185 O GLU A 16 4.470 0.861 -1.141 1.00 0.00 O ATOM 186 CB GLU A 16 2.585 3.328 -1.533 1.00 0.00 C ATOM 187 CG GLU A 16 1.396 3.471 -2.468 1.00 0.00 C ATOM 188 CD GLU A 16 1.089 2.192 -3.221 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.035 1.578 -3.758 1.00 0.00 O ATOM 190 OE2 GLU A 16 -0.097 1.804 -3.274 1.00 0.00 O ATOM 0 H GLU A 16 2.246 3.241 1.146 1.00 0.00 H new ATOM 0 HA GLU A 16 1.912 1.335 -1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.672 4.231 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.496 3.253 -2.126 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.520 3.768 -1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.594 4.270 -3.182 1.00 0.00 H new ATOM 197 N GLU A 17 4.424 1.912 0.849 1.00 0.00 N ATOM 198 CA GLU A 17 5.753 1.459 1.241 1.00 0.00 C ATOM 199 C GLU A 17 5.665 0.242 2.157 1.00 0.00 C ATOM 200 O GLU A 17 6.604 -0.550 2.248 1.00 0.00 O ATOM 201 CB GLU A 17 6.513 2.586 1.944 1.00 0.00 C ATOM 202 CG GLU A 17 6.747 3.803 1.064 1.00 0.00 C ATOM 203 CD GLU A 17 7.391 3.449 -0.262 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.612 3.187 -0.277 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.675 3.434 -1.285 1.00 0.00 O ATOM 0 H GLU A 17 3.957 2.499 1.540 1.00 0.00 H new ATOM 0 HA GLU A 17 6.293 1.174 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.956 2.891 2.830 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.475 2.205 2.287 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.795 4.302 0.880 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.382 4.513 1.594 1.00 0.00 H new ATOM 212 N CYS A 18 4.531 0.100 2.835 1.00 0.00 N ATOM 213 CA CYS A 18 4.319 -1.019 3.746 1.00 0.00 C ATOM 214 C CYS A 18 2.943 -1.642 3.529 1.00 0.00 C ATOM 215 O CYS A 18 2.511 -2.501 4.297 1.00 0.00 O ATOM 216 CB CYS A 18 4.458 -0.556 5.197 1.00 0.00 C ATOM 217 SG CYS A 18 3.005 0.337 5.836 1.00 0.00 S ATOM 0 H CYS A 18 3.744 0.746 2.771 1.00 0.00 H new ATOM 0 HA CYS A 18 5.078 -1.774 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.643 -1.425 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.333 0.089 5.279 1.00 0.00 H new ATOM 0 HG CYS A 18 2.888 1.474 5.217 1.00 0.00 H new ATOM 222 N GLY A 19 2.259 -1.204 2.476 1.00 0.00 N ATOM 223 CA GLY A 19 0.940 -1.730 2.177 1.00 0.00 C ATOM 224 C GLY A 19 0.150 -2.060 3.428 1.00 0.00 C ATOM 225 O GLY A 19 -0.111 -3.228 3.717 1.00 0.00 O ATOM 0 H GLY A 19 2.595 -0.494 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.388 -1.001 1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.040 -2.628 1.567 1.00 0.00 H new ATOM 229 N LYS A 20 -0.231 -1.029 4.175 1.00 0.00 N ATOM 230 CA LYS A 20 -0.995 -1.214 5.402 1.00 0.00 C ATOM 231 C LYS A 20 -2.493 -1.108 5.132 1.00 0.00 C ATOM 232 O LYS A 20 -2.918 -0.982 3.984 1.00 0.00 O ATOM 233 CB LYS A 20 -0.580 -0.176 6.447 1.00 0.00 C ATOM 234 CG LYS A 20 0.550 -0.639 7.350 1.00 0.00 C ATOM 235 CD LYS A 20 0.021 -1.344 8.588 1.00 0.00 C ATOM 236 CE LYS A 20 -0.460 -2.750 8.267 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.661 -3.563 9.498 1.00 0.00 N ATOM 0 H LYS A 20 -0.023 -0.056 3.951 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.782 -2.212 5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.275 0.738 5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.445 0.075 7.061 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.205 -1.313 6.798 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.153 0.218 7.648 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.805 -1.390 9.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.799 -0.766 9.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.396 -2.695 7.711 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.266 -3.243 7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.989 -4.515 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.238 -3.637 10.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.373 -3.106 10.103 1.00 0.00 H new ATOM 251 N ARG A 21 -3.287 -1.160 6.197 1.00 0.00 N ATOM 252 CA ARG A 21 -4.737 -1.070 6.073 1.00 0.00 C ATOM 253 C ARG A 21 -5.300 -0.028 7.035 1.00 0.00 C ATOM 254 O ARG A 21 -4.897 0.043 8.196 1.00 0.00 O ATOM 255 CB ARG A 21 -5.379 -2.431 6.346 1.00 0.00 C ATOM 256 CG ARG A 21 -4.995 -3.499 5.335 1.00 0.00 C ATOM 257 CD ARG A 21 -5.177 -4.897 5.906 1.00 0.00 C ATOM 258 NE ARG A 21 -4.237 -5.852 5.324 1.00 0.00 N ATOM 259 CZ ARG A 21 -4.406 -7.169 5.369 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.473 -7.684 5.964 1.00 0.00 N ATOM 261 NH2 ARG A 21 -3.506 -7.973 4.817 1.00 0.00 N ATOM 0 H ARG A 21 -2.951 -1.264 7.154 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.972 -0.764 5.054 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.091 -2.766 7.343 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.463 -2.318 6.348 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.605 -3.389 4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.957 -3.360 5.034 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.041 -4.868 6.987 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.197 -5.234 5.722 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.406 -5.488 4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.167 -7.069 6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.600 -8.696 5.997 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.684 -7.580 4.358 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.636 -8.984 4.852 1.00 0.00 H new ATOM 275 N PHE A 22 -6.234 0.780 6.544 1.00 0.00 N ATOM 276 CA PHE A 22 -6.852 1.819 7.358 1.00 0.00 C ATOM 277 C PHE A 22 -8.284 2.087 6.904 1.00 0.00 C ATOM 278 O PHE A 22 -8.558 2.201 5.709 1.00 0.00 O ATOM 279 CB PHE A 22 -6.032 3.109 7.285 1.00 0.00 C ATOM 280 CG PHE A 22 -4.557 2.893 7.466 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.010 2.779 8.734 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.717 2.804 6.368 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.653 2.579 8.904 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.359 2.604 6.532 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.826 2.493 7.801 1.00 0.00 C ATOM 0 H PHE A 22 -6.579 0.735 5.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.877 1.470 8.390 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.205 3.586 6.320 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.387 3.799 8.050 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.652 2.847 9.600 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.128 2.892 5.373 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.240 2.490 9.898 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.715 2.535 5.668 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.765 2.339 7.931 1.00 0.00 H new ATOM 295 N THR A 23 -9.195 2.186 7.867 1.00 0.00 N ATOM 296 CA THR A 23 -10.599 2.439 7.568 1.00 0.00 C ATOM 297 C THR A 23 -10.767 3.717 6.754 1.00 0.00 C ATOM 298 O THR A 23 -11.483 3.736 5.753 1.00 0.00 O ATOM 299 CB THR A 23 -11.437 2.550 8.855 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.247 1.385 9.666 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.914 2.711 8.528 1.00 0.00 C ATOM 0 H THR A 23 -8.985 2.095 8.861 1.00 0.00 H new ATOM 0 HA THR A 23 -10.955 1.590 6.984 1.00 0.00 H new ATOM 0 HB THR A 23 -11.105 3.432 9.403 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.782 1.464 10.483 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.485 2.787 9.453 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.059 3.615 7.936 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.257 1.846 7.960 1.00 0.00 H new ATOM 309 N GLN A 24 -10.102 4.782 7.190 1.00 0.00 N ATOM 310 CA GLN A 24 -10.178 6.064 6.500 1.00 0.00 C ATOM 311 C GLN A 24 -8.787 6.564 6.125 1.00 0.00 C ATOM 312 O GLN A 24 -7.831 6.395 6.882 1.00 0.00 O ATOM 313 CB GLN A 24 -10.885 7.098 7.378 1.00 0.00 C ATOM 314 CG GLN A 24 -12.394 6.923 7.428 1.00 0.00 C ATOM 315 CD GLN A 24 -13.081 7.415 6.169 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.846 8.536 5.717 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.935 6.577 5.593 1.00 0.00 N ATOM 0 H GLN A 24 -9.505 4.782 8.017 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.752 5.922 5.584 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.487 7.036 8.391 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.655 8.096 7.006 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.629 5.869 7.577 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.790 7.463 8.288 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.100 5.657 6.001 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.426 6.853 4.743 1.00 0.00 H new ATOM 326 N ASN A 25 -8.681 7.181 4.953 1.00 0.00 N ATOM 327 CA ASN A 25 -7.405 7.705 4.477 1.00 0.00 C ATOM 328 C ASN A 25 -6.736 8.562 5.548 1.00 0.00 C ATOM 329 O ASN A 25 -5.516 8.535 5.706 1.00 0.00 O ATOM 330 CB ASN A 25 -7.612 8.529 3.205 1.00 0.00 C ATOM 331 CG ASN A 25 -8.712 9.561 3.356 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.867 9.221 3.613 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.358 10.831 3.196 1.00 0.00 N ATOM 0 H ASN A 25 -9.463 7.331 4.315 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.754 6.860 4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.680 9.031 2.945 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.855 7.861 2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.055 11.570 3.285 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.389 11.067 2.984 1.00 0.00 H new ATOM 340 N SER A 26 -7.544 9.321 6.281 1.00 0.00 N ATOM 341 CA SER A 26 -7.031 10.188 7.335 1.00 0.00 C ATOM 342 C SER A 26 -5.868 9.524 8.067 1.00 0.00 C ATOM 343 O SER A 26 -4.797 10.112 8.217 1.00 0.00 O ATOM 344 CB SER A 26 -8.142 10.533 8.328 1.00 0.00 C ATOM 345 OG SER A 26 -7.868 11.752 8.997 1.00 0.00 O ATOM 0 H SER A 26 -8.557 9.353 6.164 1.00 0.00 H new ATOM 0 HA SER A 26 -6.670 11.106 6.872 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.094 10.609 7.802 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.245 9.729 9.057 1.00 0.00 H new ATOM 0 HG SER A 26 -8.594 11.951 9.625 1.00 0.00 H new ATOM 351 N HIS A 27 -6.088 8.294 8.521 1.00 0.00 N ATOM 352 CA HIS A 27 -5.060 7.548 9.237 1.00 0.00 C ATOM 353 C HIS A 27 -3.800 7.406 8.387 1.00 0.00 C ATOM 354 O HIS A 27 -2.683 7.537 8.888 1.00 0.00 O ATOM 355 CB HIS A 27 -5.582 6.165 9.629 1.00 0.00 C ATOM 356 CG HIS A 27 -4.973 5.630 10.888 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.567 4.649 11.654 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.813 5.942 11.513 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.800 4.382 12.696 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.730 5.153 12.634 1.00 0.00 N ATOM 0 H HIS A 27 -6.969 7.793 8.406 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.808 8.103 10.141 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.664 6.215 9.751 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.385 5.467 8.815 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.088 6.675 11.190 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.012 3.656 13.467 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.966 5.161 13.309 1.00 0.00 H new ATOM 368 N LEU A 28 -3.989 7.137 7.100 1.00 0.00 N ATOM 369 CA LEU A 28 -2.868 6.976 6.180 1.00 0.00 C ATOM 370 C LEU A 28 -2.131 8.297 5.983 1.00 0.00 C ATOM 371 O LEU A 28 -0.908 8.363 6.107 1.00 0.00 O ATOM 372 CB LEU A 28 -3.360 6.448 4.832 1.00 0.00 C ATOM 373 CG LEU A 28 -2.366 6.534 3.673 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.357 5.399 3.750 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.098 6.510 2.339 1.00 0.00 C ATOM 0 H LEU A 28 -4.907 7.026 6.670 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.175 6.255 6.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.651 5.405 4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.259 6.999 4.555 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.827 7.478 3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.658 5.477 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.810 5.462 4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.879 4.444 3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.375 6.572 1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.664 5.583 2.251 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.780 7.358 2.283 1.00 0.00 H new ATOM 387 N HIS A 29 -2.885 9.349 5.679 1.00 0.00 N ATOM 388 CA HIS A 29 -2.304 10.670 5.468 1.00 0.00 C ATOM 389 C HIS A 29 -1.116 10.896 6.398 1.00 0.00 C ATOM 390 O HIS A 29 -0.031 11.271 5.954 1.00 0.00 O ATOM 391 CB HIS A 29 -3.357 11.756 5.694 1.00 0.00 C ATOM 392 CG HIS A 29 -4.136 12.100 4.462 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.481 13.392 4.126 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.636 11.312 3.481 1.00 0.00 C ATOM 395 CE1 HIS A 29 -5.161 13.384 2.994 1.00 0.00 C ATOM 396 NE2 HIS A 29 -5.269 12.134 2.581 1.00 0.00 N ATOM 0 H HIS A 29 -3.899 9.312 5.573 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.952 10.724 4.438 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -4.047 11.425 6.470 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.866 12.655 6.066 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.553 10.237 3.418 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.561 14.252 2.491 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.745 11.829 1.732 1.00 0.00 H new ATOM 404 N SER A 30 -1.329 10.666 7.689 1.00 0.00 N ATOM 405 CA SER A 30 -0.277 10.849 8.682 1.00 0.00 C ATOM 406 C SER A 30 0.723 9.699 8.632 1.00 0.00 C ATOM 407 O SER A 30 1.910 9.904 8.372 1.00 0.00 O ATOM 408 CB SER A 30 -0.882 10.953 10.084 1.00 0.00 C ATOM 409 OG SER A 30 -1.715 9.841 10.363 1.00 0.00 O ATOM 0 H SER A 30 -2.221 10.352 8.072 1.00 0.00 H new ATOM 0 HA SER A 30 0.249 11.775 8.451 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.084 11.009 10.825 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.459 11.874 10.167 1.00 0.00 H new ATOM 0 HG SER A 30 -2.088 9.930 11.265 1.00 0.00 H new ATOM 415 N HIS A 31 0.236 8.488 8.882 1.00 0.00 N ATOM 416 CA HIS A 31 1.087 7.303 8.864 1.00 0.00 C ATOM 417 C HIS A 31 2.122 7.394 7.747 1.00 0.00 C ATOM 418 O HIS A 31 3.202 6.811 7.841 1.00 0.00 O ATOM 419 CB HIS A 31 0.239 6.043 8.689 1.00 0.00 C ATOM 420 CG HIS A 31 1.036 4.833 8.309 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.608 3.987 9.235 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.354 4.328 7.094 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.244 3.015 8.607 1.00 0.00 C ATOM 424 NE2 HIS A 31 2.105 3.198 7.306 1.00 0.00 N ATOM 0 H HIS A 31 -0.743 8.301 9.099 1.00 0.00 H new ATOM 0 HA HIS A 31 1.612 7.249 9.818 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.293 5.841 9.619 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.515 6.226 7.924 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.549 4.095 10.248 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.070 4.738 6.136 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.786 2.208 9.077 1.00 0.00 H new ATOM 432 N GLN A 32 1.784 8.127 6.692 1.00 0.00 N ATOM 433 CA GLN A 32 2.684 8.292 5.557 1.00 0.00 C ATOM 434 C GLN A 32 4.021 8.876 6.002 1.00 0.00 C ATOM 435 O GLN A 32 5.083 8.378 5.626 1.00 0.00 O ATOM 436 CB GLN A 32 2.046 9.196 4.500 1.00 0.00 C ATOM 437 CG GLN A 32 1.233 8.440 3.463 1.00 0.00 C ATOM 438 CD GLN A 32 2.061 8.021 2.264 1.00 0.00 C ATOM 439 OE1 GLN A 32 3.124 8.584 2.002 1.00 0.00 O ATOM 440 NE2 GLN A 32 1.576 7.028 1.527 1.00 0.00 N ATOM 0 H GLN A 32 0.894 8.616 6.599 1.00 0.00 H new ATOM 0 HA GLN A 32 2.864 7.308 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.402 9.922 4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.830 9.759 3.994 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.795 7.555 3.925 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.406 9.066 3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.691 6.590 1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.089 6.704 0.707 1.00 0.00 H new ATOM 449 N ARG A 33 3.961 9.933 6.805 1.00 0.00 N ATOM 450 CA ARG A 33 5.167 10.585 7.301 1.00 0.00 C ATOM 451 C ARG A 33 6.117 9.568 7.928 1.00 0.00 C ATOM 452 O ARG A 33 7.307 9.835 8.096 1.00 0.00 O ATOM 453 CB ARG A 33 4.806 11.662 8.326 1.00 0.00 C ATOM 454 CG ARG A 33 4.412 11.102 9.683 1.00 0.00 C ATOM 455 CD ARG A 33 4.741 12.076 10.804 1.00 0.00 C ATOM 456 NE ARG A 33 6.100 11.895 11.306 1.00 0.00 N ATOM 457 CZ ARG A 33 6.425 11.014 12.245 1.00 0.00 C ATOM 458 NH1 ARG A 33 5.494 10.238 12.782 1.00 0.00 N ATOM 459 NH2 ARG A 33 7.685 10.907 12.649 1.00 0.00 N ATOM 0 H ARG A 33 3.090 10.356 7.126 1.00 0.00 H new ATOM 0 HA ARG A 33 5.671 11.053 6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.657 12.332 8.452 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.983 12.261 7.937 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.344 10.883 9.691 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.932 10.159 9.854 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.621 13.098 10.443 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.032 11.941 11.621 1.00 0.00 H new ATOM 0 HE ARG A 33 6.840 12.477 10.914 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.525 10.317 12.474 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.747 9.562 13.503 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.405 11.502 12.238 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.934 10.230 13.370 1.00 0.00 H new ATOM 473 N VAL A 34 5.582 8.401 8.273 1.00 0.00 N ATOM 474 CA VAL A 34 6.380 7.344 8.881 1.00 0.00 C ATOM 475 C VAL A 34 7.491 6.886 7.943 1.00 0.00 C ATOM 476 O VAL A 34 8.583 6.526 8.385 1.00 0.00 O ATOM 477 CB VAL A 34 5.511 6.130 9.260 1.00 0.00 C ATOM 478 CG1 VAL A 34 6.366 5.029 9.868 1.00 0.00 C ATOM 479 CG2 VAL A 34 4.404 6.547 10.217 1.00 0.00 C ATOM 0 H VAL A 34 4.599 8.164 8.141 1.00 0.00 H new ATOM 0 HA VAL A 34 6.821 7.762 9.786 1.00 0.00 H new ATOM 0 HB VAL A 34 5.049 5.738 8.354 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.734 4.180 10.129 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.119 4.713 9.146 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.859 5.404 10.765 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.799 5.678 10.475 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.844 6.964 11.123 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.775 7.298 9.740 1.00 0.00 H new ATOM 489 N HIS A 35 7.206 6.902 6.645 1.00 0.00 N ATOM 490 CA HIS A 35 8.182 6.489 5.643 1.00 0.00 C ATOM 491 C HIS A 35 8.789 7.702 4.943 1.00 0.00 C ATOM 492 O HIS A 35 9.404 7.578 3.883 1.00 0.00 O ATOM 493 CB HIS A 35 7.529 5.566 4.614 1.00 0.00 C ATOM 494 CG HIS A 35 6.606 4.553 5.218 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.043 3.351 5.735 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.264 4.569 5.389 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.008 2.671 6.195 1.00 0.00 C ATOM 498 NE2 HIS A 35 4.917 3.388 5.998 1.00 0.00 N ATOM 0 H HIS A 35 6.307 7.196 6.262 1.00 0.00 H new ATOM 0 HA HIS A 35 8.980 5.947 6.151 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.973 6.170 3.897 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.309 5.048 4.056 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.591 5.363 5.100 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.048 1.694 6.654 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.970 3.110 6.256 1.00 0.00 H new