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 15 CYS SG : rot -136:sc= 0.598 USER MOD Set 1.2: A 18 CYS SG : rot -68:sc= -3.47! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.216 K(o=-3.5,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.371 K(o=-3.5,f=-7.1) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -167:sc= 0.429 (180deg=0) USER MOD Set 2.2: A 23 THR OG1 : rot 103:sc= 0.385 USER MOD Single : A 14 GLN : amide:sc= -0.0599 X(o=-0.06,f=-0.063) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 25 ASN : amide:sc= 0.0663 K(o=0.066,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.8) USER MOD Single : A 29 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.089) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.621 K(o=-0.62,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -9.907 -3.110 3.241 1.00 0.00 N ATOM 100 CA LYS A 11 -9.858 -1.654 3.289 1.00 0.00 C ATOM 101 C LYS A 11 -9.177 -1.091 2.046 1.00 0.00 C ATOM 102 O LYS A 11 -8.134 -1.574 1.607 1.00 0.00 O ATOM 103 CB LYS A 11 -9.115 -1.190 4.545 1.00 0.00 C ATOM 104 CG LYS A 11 -9.801 -1.588 5.840 1.00 0.00 C ATOM 105 CD LYS A 11 -9.219 -0.846 7.031 1.00 0.00 C ATOM 106 CE LYS A 11 -9.392 -1.635 8.319 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.903 -0.878 9.504 1.00 0.00 N ATOM 0 HA LYS A 11 -10.882 -1.282 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.107 -1.605 4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.013 -0.105 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.868 -1.379 5.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.696 -2.662 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.160 -0.655 6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.706 0.124 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.445 -1.882 8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.851 -2.578 8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.832 -1.519 10.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.967 -0.476 9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.569 -0.110 9.724 1.00 0.00 H new ATOM 121 N PRO A 12 -9.780 -0.043 1.464 1.00 0.00 N ATOM 122 CA PRO A 12 -9.248 0.610 0.264 1.00 0.00 C ATOM 123 C PRO A 12 -7.962 1.380 0.545 1.00 0.00 C ATOM 124 O PRO A 12 -7.015 1.335 -0.241 1.00 0.00 O ATOM 125 CB PRO A 12 -10.368 1.570 -0.144 1.00 0.00 C ATOM 126 CG PRO A 12 -11.108 1.847 1.119 1.00 0.00 C ATOM 127 CD PRO A 12 -11.026 0.585 1.933 1.00 0.00 C ATOM 0 HA PRO A 12 -8.984 -0.111 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.966 2.486 -0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.019 1.122 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.665 2.686 1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.145 2.112 0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.991 0.798 3.002 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.889 -0.059 1.764 1.00 0.00 H new ATOM 135 N PHE A 13 -7.935 2.087 1.670 1.00 0.00 N ATOM 136 CA PHE A 13 -6.765 2.868 2.054 1.00 0.00 C ATOM 137 C PHE A 13 -5.621 1.956 2.488 1.00 0.00 C ATOM 138 O PHE A 13 -5.711 1.274 3.508 1.00 0.00 O ATOM 139 CB PHE A 13 -7.120 3.834 3.186 1.00 0.00 C ATOM 140 CG PHE A 13 -8.376 4.619 2.934 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.428 5.558 1.917 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.503 4.417 3.714 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.582 6.282 1.682 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.660 5.137 3.483 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.699 6.071 2.466 1.00 0.00 C ATOM 0 H PHE A 13 -8.710 2.135 2.332 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.440 3.441 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.233 3.270 4.112 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.292 4.527 3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.557 5.726 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.477 3.689 4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.610 7.012 0.886 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.533 4.970 4.097 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.602 6.635 2.284 1.00 0.00 H new ATOM 155 N GLN A 14 -4.547 1.952 1.705 1.00 0.00 N ATOM 156 CA GLN A 14 -3.386 1.123 2.007 1.00 0.00 C ATOM 157 C GLN A 14 -2.094 1.832 1.613 1.00 0.00 C ATOM 158 O GLN A 14 -2.014 2.455 0.554 1.00 0.00 O ATOM 159 CB GLN A 14 -3.487 -0.219 1.280 1.00 0.00 C ATOM 160 CG GLN A 14 -4.768 -0.980 1.585 1.00 0.00 C ATOM 161 CD GLN A 14 -4.598 -2.481 1.458 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.383 -3.152 0.787 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.570 -3.018 2.104 1.00 0.00 N ATOM 0 H GLN A 14 -4.457 2.513 0.858 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.369 0.945 3.082 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.423 -0.047 0.206 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.632 -0.837 1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.097 -0.740 2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.554 -0.648 0.906 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.944 -2.425 2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.406 -4.024 2.056 1.00 0.00 H new ATOM 172 N CYS A 15 -1.085 1.733 2.472 1.00 0.00 N ATOM 173 CA CYS A 15 0.203 2.365 2.215 1.00 0.00 C ATOM 174 C CYS A 15 0.800 1.869 0.900 1.00 0.00 C ATOM 175 O CYS A 15 0.268 0.954 0.273 1.00 0.00 O ATOM 176 CB CYS A 15 1.172 2.083 3.365 1.00 0.00 C ATOM 177 SG CYS A 15 2.514 3.305 3.523 1.00 0.00 S ATOM 0 H CYS A 15 -1.135 1.221 3.353 1.00 0.00 H new ATOM 0 HA CYS A 15 0.043 3.440 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.611 2.052 4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.610 1.095 3.223 1.00 0.00 H new ATOM 0 HG CYS A 15 3.640 2.689 3.732 1.00 0.00 H new ATOM 182 N GLU A 16 1.908 2.479 0.492 1.00 0.00 N ATOM 183 CA GLU A 16 2.576 2.100 -0.747 1.00 0.00 C ATOM 184 C GLU A 16 3.956 1.515 -0.464 1.00 0.00 C ATOM 185 O GLU A 16 4.491 0.745 -1.262 1.00 0.00 O ATOM 186 CB GLU A 16 2.702 3.310 -1.676 1.00 0.00 C ATOM 187 CG GLU A 16 2.684 2.949 -3.152 1.00 0.00 C ATOM 188 CD GLU A 16 3.045 4.121 -4.043 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.209 5.039 -4.182 1.00 0.00 O ATOM 190 OE2 GLU A 16 4.162 4.121 -4.601 1.00 0.00 O ATOM 0 H GLU A 16 2.362 3.237 1.001 1.00 0.00 H new ATOM 0 HA GLU A 16 1.971 1.337 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.886 4.002 -1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.630 3.835 -1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.383 2.132 -3.331 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.693 2.585 -3.421 1.00 0.00 H new ATOM 197 N GLU A 17 4.528 1.888 0.677 1.00 0.00 N ATOM 198 CA GLU A 17 5.847 1.402 1.064 1.00 0.00 C ATOM 199 C GLU A 17 5.732 0.236 2.042 1.00 0.00 C ATOM 200 O GLU A 17 6.660 -0.560 2.190 1.00 0.00 O ATOM 201 CB GLU A 17 6.666 2.530 1.693 1.00 0.00 C ATOM 202 CG GLU A 17 6.815 3.748 0.796 1.00 0.00 C ATOM 203 CD GLU A 17 7.997 3.637 -0.147 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.292 2.512 -0.600 1.00 0.00 O ATOM 205 OE2 GLU A 17 8.627 4.677 -0.431 1.00 0.00 O ATOM 0 H GLU A 17 4.099 2.525 1.349 1.00 0.00 H new ATOM 0 HA GLU A 17 6.355 1.051 0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.194 2.833 2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.657 2.151 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.902 3.880 0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.931 4.638 1.414 1.00 0.00 H new ATOM 212 N CYS A 18 4.586 0.142 2.709 1.00 0.00 N ATOM 213 CA CYS A 18 4.347 -0.924 3.674 1.00 0.00 C ATOM 214 C CYS A 18 2.971 -1.550 3.464 1.00 0.00 C ATOM 215 O CYS A 18 2.545 -2.411 4.232 1.00 0.00 O ATOM 216 CB CYS A 18 4.462 -0.384 5.101 1.00 0.00 C ATOM 217 SG CYS A 18 2.975 0.490 5.686 1.00 0.00 S ATOM 0 H CYS A 18 3.808 0.792 2.598 1.00 0.00 H new ATOM 0 HA CYS A 18 5.104 -1.694 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.672 -1.213 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.314 0.294 5.154 1.00 0.00 H new ATOM 0 HG CYS A 18 2.830 1.595 5.017 1.00 0.00 H new ATOM 222 N GLY A 19 2.281 -1.111 2.416 1.00 0.00 N ATOM 223 CA GLY A 19 0.961 -1.638 2.123 1.00 0.00 C ATOM 224 C GLY A 19 0.183 -1.983 3.377 1.00 0.00 C ATOM 225 O GLY A 19 -0.116 -3.150 3.630 1.00 0.00 O ATOM 0 H GLY A 19 2.613 -0.400 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.401 -0.905 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.058 -2.529 1.503 1.00 0.00 H new ATOM 229 N LYS A 20 -0.144 -0.966 4.166 1.00 0.00 N ATOM 230 CA LYS A 20 -0.892 -1.166 5.402 1.00 0.00 C ATOM 231 C LYS A 20 -2.394 -1.089 5.148 1.00 0.00 C ATOM 232 O LYS A 20 -2.834 -0.974 4.004 1.00 0.00 O ATOM 233 CB LYS A 20 -0.486 -0.120 6.443 1.00 0.00 C ATOM 234 CG LYS A 20 0.673 -0.555 7.322 1.00 0.00 C ATOM 235 CD LYS A 20 0.188 -1.278 8.568 1.00 0.00 C ATOM 236 CE LYS A 20 -0.131 -0.302 9.690 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.819 -0.971 10.828 1.00 0.00 N ATOM 0 H LYS A 20 0.097 0.006 3.972 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.656 -2.160 5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.216 0.804 5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.346 0.105 7.074 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.335 -1.210 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.259 0.318 7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.701 -1.862 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.951 -1.981 8.902 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.791 0.159 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.761 0.500 9.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.019 -0.272 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.712 -1.389 10.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.207 -1.720 11.212 1.00 0.00 H new ATOM 251 N ARG A 21 -3.175 -1.151 6.221 1.00 0.00 N ATOM 252 CA ARG A 21 -4.628 -1.088 6.113 1.00 0.00 C ATOM 253 C ARG A 21 -5.205 -0.095 7.118 1.00 0.00 C ATOM 254 O ARG A 21 -4.819 -0.083 8.287 1.00 0.00 O ATOM 255 CB ARG A 21 -5.238 -2.472 6.340 1.00 0.00 C ATOM 256 CG ARG A 21 -5.079 -3.409 5.154 1.00 0.00 C ATOM 257 CD ARG A 21 -5.019 -4.863 5.596 1.00 0.00 C ATOM 258 NE ARG A 21 -6.347 -5.461 5.692 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.998 -5.976 4.655 1.00 0.00 C ATOM 260 NH1 ARG A 21 -6.446 -5.966 3.450 1.00 0.00 N ATOM 261 NH2 ARG A 21 -8.204 -6.503 4.823 1.00 0.00 N ATOM 0 H ARG A 21 -2.826 -1.245 7.175 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.878 -0.749 5.108 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.773 -2.926 7.215 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.299 -2.360 6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.913 -3.271 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.170 -3.156 4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.415 -5.432 4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.522 -4.927 6.564 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.800 -5.485 6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.519 -5.562 3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.948 -6.362 2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.632 -6.513 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.703 -6.898 4.026 1.00 0.00 H new ATOM 275 N PHE A 22 -6.132 0.737 6.655 1.00 0.00 N ATOM 276 CA PHE A 22 -6.761 1.735 7.512 1.00 0.00 C ATOM 277 C PHE A 22 -8.207 1.979 7.091 1.00 0.00 C ATOM 278 O PHE A 22 -8.547 1.886 5.911 1.00 0.00 O ATOM 279 CB PHE A 22 -5.976 3.047 7.466 1.00 0.00 C ATOM 280 CG PHE A 22 -4.505 2.874 7.715 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.640 2.590 6.670 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.986 2.997 8.994 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.286 2.429 6.897 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.633 2.838 9.227 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.782 2.555 8.176 1.00 0.00 C ATOM 0 H PHE A 22 -6.464 0.740 5.691 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.757 1.354 8.533 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.119 3.513 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.384 3.732 8.209 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.028 2.493 5.667 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.647 3.220 9.819 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.623 2.205 6.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.242 2.935 10.229 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.724 2.433 8.355 1.00 0.00 H new ATOM 295 N THR A 23 -9.056 2.293 8.065 1.00 0.00 N ATOM 296 CA THR A 23 -10.466 2.549 7.797 1.00 0.00 C ATOM 297 C THR A 23 -10.660 3.904 7.125 1.00 0.00 C ATOM 298 O THR A 23 -11.358 4.011 6.118 1.00 0.00 O ATOM 299 CB THR A 23 -11.300 2.506 9.091 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.081 1.267 9.775 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.782 2.668 8.786 1.00 0.00 C ATOM 0 H THR A 23 -8.791 2.376 9.047 1.00 0.00 H new ATOM 0 HA THR A 23 -10.809 1.761 7.126 1.00 0.00 H new ATOM 0 HB THR A 23 -10.984 3.332 9.728 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.477 1.414 10.533 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.351 2.634 9.715 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.949 3.625 8.293 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.109 1.860 8.131 1.00 0.00 H new ATOM 309 N GLN A 24 -10.038 4.934 7.690 1.00 0.00 N ATOM 310 CA GLN A 24 -10.144 6.281 7.144 1.00 0.00 C ATOM 311 C GLN A 24 -8.863 6.676 6.415 1.00 0.00 C ATOM 312 O GLN A 24 -7.785 6.166 6.716 1.00 0.00 O ATOM 313 CB GLN A 24 -10.439 7.285 8.260 1.00 0.00 C ATOM 314 CG GLN A 24 -11.852 7.184 8.811 1.00 0.00 C ATOM 315 CD GLN A 24 -12.844 8.025 8.033 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.810 8.067 6.803 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.735 8.702 8.747 1.00 0.00 N ATOM 0 H GLN A 24 -9.456 4.861 8.525 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.966 6.291 6.428 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.729 7.131 9.073 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.277 8.294 7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.171 6.142 8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.854 7.499 9.854 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.727 8.638 9.765 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.427 9.286 8.278 1.00 0.00 H new ATOM 326 N ASN A 25 -8.991 7.586 5.455 1.00 0.00 N ATOM 327 CA ASN A 25 -7.843 8.048 4.682 1.00 0.00 C ATOM 328 C ASN A 25 -6.860 8.805 5.569 1.00 0.00 C ATOM 329 O ASN A 25 -5.645 8.664 5.428 1.00 0.00 O ATOM 330 CB ASN A 25 -8.304 8.944 3.531 1.00 0.00 C ATOM 331 CG ASN A 25 -9.111 10.134 4.013 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.207 9.978 4.552 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.571 11.332 3.821 1.00 0.00 N ATOM 0 H ASN A 25 -9.877 8.018 5.194 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.337 7.174 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.434 9.298 2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.905 8.358 2.836 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.067 12.170 4.125 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.660 11.414 3.370 1.00 0.00 H new ATOM 340 N SER A 26 -7.393 9.609 6.483 1.00 0.00 N ATOM 341 CA SER A 26 -6.563 10.392 7.392 1.00 0.00 C ATOM 342 C SER A 26 -5.452 9.533 7.987 1.00 0.00 C ATOM 343 O SER A 26 -4.279 9.910 7.962 1.00 0.00 O ATOM 344 CB SER A 26 -7.418 10.988 8.511 1.00 0.00 C ATOM 345 OG SER A 26 -6.631 11.773 9.391 1.00 0.00 O ATOM 0 H SER A 26 -8.397 9.736 6.614 1.00 0.00 H new ATOM 0 HA SER A 26 -6.107 11.202 6.823 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.210 11.601 8.081 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.903 10.187 9.069 1.00 0.00 H new ATOM 0 HG SER A 26 -7.201 12.144 10.097 1.00 0.00 H new ATOM 351 N HIS A 27 -5.828 8.377 8.523 1.00 0.00 N ATOM 352 CA HIS A 27 -4.864 7.463 9.125 1.00 0.00 C ATOM 353 C HIS A 27 -3.713 7.177 8.165 1.00 0.00 C ATOM 354 O HIS A 27 -2.553 7.105 8.573 1.00 0.00 O ATOM 355 CB HIS A 27 -5.548 6.155 9.524 1.00 0.00 C ATOM 356 CG HIS A 27 -4.920 5.487 10.708 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.599 4.606 11.523 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.667 5.573 11.212 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.791 4.181 12.478 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.612 4.752 12.311 1.00 0.00 N ATOM 0 H HIS A 27 -6.794 8.050 8.553 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.459 7.939 10.018 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.597 6.356 9.744 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.526 5.470 8.677 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.860 6.176 10.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.051 3.485 13.262 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.794 4.607 12.902 1.00 0.00 H new ATOM 368 N LEU A 28 -4.042 7.014 6.888 1.00 0.00 N ATOM 369 CA LEU A 28 -3.036 6.734 5.869 1.00 0.00 C ATOM 370 C LEU A 28 -2.175 7.965 5.602 1.00 0.00 C ATOM 371 O LEU A 28 -0.990 7.990 5.934 1.00 0.00 O ATOM 372 CB LEU A 28 -3.708 6.277 4.573 1.00 0.00 C ATOM 373 CG LEU A 28 -2.842 6.326 3.314 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.841 5.181 3.309 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.711 6.282 2.066 1.00 0.00 C ATOM 0 H LEU A 28 -4.997 7.071 6.534 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.392 5.936 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.057 5.254 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.590 6.895 4.407 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.289 7.265 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.234 5.233 2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.196 5.258 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.375 4.231 3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.077 6.318 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.292 5.360 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.387 7.137 2.063 1.00 0.00 H new ATOM 387 N HIS A 29 -2.780 8.985 5.002 1.00 0.00 N ATOM 388 CA HIS A 29 -2.070 10.221 4.693 1.00 0.00 C ATOM 389 C HIS A 29 -1.072 10.564 5.795 1.00 0.00 C ATOM 390 O HIS A 29 0.106 10.800 5.527 1.00 0.00 O ATOM 391 CB HIS A 29 -3.060 11.371 4.509 1.00 0.00 C ATOM 392 CG HIS A 29 -3.589 11.490 3.113 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.769 12.134 2.807 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.090 11.043 1.937 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.974 12.077 1.504 1.00 0.00 C ATOM 396 NE2 HIS A 29 -3.970 11.420 0.952 1.00 0.00 N ATOM 0 H HIS A 29 -3.760 8.980 4.720 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.521 10.073 3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.896 11.233 5.195 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.573 12.306 4.785 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.171 10.492 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.819 12.496 0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.865 11.224 -0.044 1.00 0.00 H new ATOM 404 N SER A 30 -1.552 10.590 7.034 1.00 0.00 N ATOM 405 CA SER A 30 -0.703 10.909 8.176 1.00 0.00 C ATOM 406 C SER A 30 0.286 9.780 8.450 1.00 0.00 C ATOM 407 O SER A 30 1.453 10.022 8.760 1.00 0.00 O ATOM 408 CB SER A 30 -1.558 11.166 9.418 1.00 0.00 C ATOM 409 OG SER A 30 -0.770 11.133 10.595 1.00 0.00 O ATOM 0 H SER A 30 -2.524 10.394 7.273 1.00 0.00 H new ATOM 0 HA SER A 30 -0.140 11.812 7.938 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.048 12.136 9.332 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.346 10.415 9.483 1.00 0.00 H new ATOM 0 HG SER A 30 -1.339 11.302 11.375 1.00 0.00 H new ATOM 415 N HIS A 31 -0.190 8.544 8.333 1.00 0.00 N ATOM 416 CA HIS A 31 0.651 7.376 8.567 1.00 0.00 C ATOM 417 C HIS A 31 1.897 7.418 7.687 1.00 0.00 C ATOM 418 O HIS A 31 2.950 6.905 8.062 1.00 0.00 O ATOM 419 CB HIS A 31 -0.135 6.093 8.298 1.00 0.00 C ATOM 420 CG HIS A 31 0.733 4.914 7.979 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.135 3.998 8.928 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.274 4.504 6.808 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.888 3.076 8.354 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.987 3.360 7.068 1.00 0.00 N ATOM 0 H HIS A 31 -1.153 8.326 8.078 1.00 0.00 H new ATOM 0 HA HIS A 31 0.965 7.388 9.611 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.744 5.860 9.172 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.821 6.264 7.468 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.165 4.987 5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.345 2.233 8.852 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.509 2.817 6.380 1.00 0.00 H new ATOM 432 N GLN A 32 1.767 8.031 6.515 1.00 0.00 N ATOM 433 CA GLN A 32 2.882 8.138 5.581 1.00 0.00 C ATOM 434 C GLN A 32 4.081 8.812 6.240 1.00 0.00 C ATOM 435 O GLN A 32 5.225 8.590 5.844 1.00 0.00 O ATOM 436 CB GLN A 32 2.460 8.923 4.338 1.00 0.00 C ATOM 437 CG GLN A 32 1.328 8.270 3.561 1.00 0.00 C ATOM 438 CD GLN A 32 0.671 9.219 2.578 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.817 10.438 2.682 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.056 8.665 1.616 1.00 0.00 N ATOM 0 H GLN A 32 0.901 8.461 6.190 1.00 0.00 H new ATOM 0 HA GLN A 32 3.173 7.130 5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.153 9.925 4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.322 9.037 3.681 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.714 7.405 3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.578 7.901 4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.150 7.650 1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.521 9.254 0.925 1.00 0.00 H new ATOM 449 N ARG A 33 3.811 9.637 7.247 1.00 0.00 N ATOM 450 CA ARG A 33 4.867 10.345 7.959 1.00 0.00 C ATOM 451 C ARG A 33 5.970 9.383 8.391 1.00 0.00 C ATOM 452 O ARG A 33 7.155 9.710 8.325 1.00 0.00 O ATOM 453 CB ARG A 33 4.294 11.063 9.183 1.00 0.00 C ATOM 454 CG ARG A 33 3.714 12.432 8.869 1.00 0.00 C ATOM 455 CD ARG A 33 2.703 12.863 9.920 1.00 0.00 C ATOM 456 NE ARG A 33 3.350 13.405 11.112 1.00 0.00 N ATOM 457 CZ ARG A 33 2.689 13.778 12.202 1.00 0.00 C ATOM 458 NH1 ARG A 33 1.369 13.666 12.251 1.00 0.00 N ATOM 459 NH2 ARG A 33 3.349 14.262 13.246 1.00 0.00 N ATOM 0 H ARG A 33 2.869 9.831 7.588 1.00 0.00 H new ATOM 0 HA ARG A 33 5.296 11.083 7.281 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.517 10.442 9.627 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.080 11.173 9.930 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.519 13.165 8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.236 12.410 7.890 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.037 13.614 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.085 12.010 10.199 1.00 0.00 H new ATOM 0 HE ARG A 33 4.365 13.502 11.107 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.859 13.293 11.451 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.864 13.953 13.089 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.365 14.348 13.212 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.841 14.548 14.083 1.00 0.00 H new ATOM 473 N VAL A 34 5.572 8.194 8.834 1.00 0.00 N ATOM 474 CA VAL A 34 6.527 7.184 9.276 1.00 0.00 C ATOM 475 C VAL A 34 7.545 6.876 8.185 1.00 0.00 C ATOM 476 O VAL A 34 8.699 6.553 8.470 1.00 0.00 O ATOM 477 CB VAL A 34 5.815 5.880 9.683 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.833 6.139 10.816 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.110 5.262 8.486 1.00 0.00 C ATOM 0 H VAL A 34 4.595 7.907 8.896 1.00 0.00 H new ATOM 0 HA VAL A 34 7.043 7.594 10.144 1.00 0.00 H new ATOM 0 HB VAL A 34 6.564 5.173 10.039 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.340 5.207 11.090 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.369 6.533 11.679 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.086 6.863 10.491 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.612 4.342 8.792 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.371 5.962 8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.841 5.038 7.709 1.00 0.00 H new ATOM 489 N HIS A 35 7.111 6.976 6.932 1.00 0.00 N ATOM 490 CA HIS A 35 7.986 6.709 5.796 1.00 0.00 C ATOM 491 C HIS A 35 8.612 7.999 5.277 1.00 0.00 C ATOM 492 O HIS A 35 9.229 8.018 4.211 1.00 0.00 O ATOM 493 CB HIS A 35 7.206 6.019 4.676 1.00 0.00 C ATOM 494 CG HIS A 35 6.575 4.727 5.093 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.301 3.651 5.561 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.278 4.340 5.113 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.478 2.659 5.849 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.245 3.051 5.586 1.00 0.00 N ATOM 0 H HIS A 35 6.159 7.240 6.678 1.00 0.00 H new ATOM 0 HA HIS A 35 8.785 6.049 6.132 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.429 6.694 4.317 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.878 5.832 3.838 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.428 4.934 4.813 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.765 1.692 6.234 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.404 2.488 5.713 1.00 0.00 H new