USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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= -0.847 K(o=-2.1,f=-3.8) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -1.27 K(o=-2.1,f=-1.3) USER MOD Set 2.1: A 15 CYS SG : rot -168:sc= 0.74 USER MOD Set 2.2: A 18 CYS SG : rot 174:sc= -4.28! USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.52 K(o=-8.8,f=-13!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -3.73! C(o=-8.8!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.325 (180deg=-0.851) USER MOD Single : A 14 GLN : amide:sc= -0.608 K(o=-0.61,f=-5.2!) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00477) USER MOD Single : A 23 THR OG1 : rot 180:sc=0.000494 USER MOD Single : A 24 GLN : amide:sc= -0.087 X(o=-0.087,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.782 -3.636 3.314 1.00 0.00 N ATOM 100 CA LYS A 11 -9.150 -2.226 3.270 1.00 0.00 C ATOM 101 C LYS A 11 -8.614 -1.562 2.005 1.00 0.00 C ATOM 102 O LYS A 11 -7.511 -1.855 1.542 1.00 0.00 O ATOM 103 CB LYS A 11 -8.617 -1.499 4.506 1.00 0.00 C ATOM 104 CG LYS A 11 -9.210 -2.002 5.811 1.00 0.00 C ATOM 105 CD LYS A 11 -8.859 -1.086 6.972 1.00 0.00 C ATOM 106 CE LYS A 11 -9.199 -1.727 8.309 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.561 -3.064 8.462 1.00 0.00 N ATOM 0 HA LYS A 11 -10.238 -2.161 3.260 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.533 -1.609 4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.826 -0.434 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.294 -2.072 5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.842 -3.007 6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.796 -0.848 6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.399 -0.145 6.871 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.872 -1.074 9.118 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.281 -1.828 8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.599 -3.355 9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.068 -3.760 7.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.569 -3.012 8.154 1.00 0.00 H new ATOM 121 N PRO A 12 -9.409 -0.647 1.433 1.00 0.00 N ATOM 122 CA PRO A 12 -9.034 0.079 0.216 1.00 0.00 C ATOM 123 C PRO A 12 -7.901 1.071 0.459 1.00 0.00 C ATOM 124 O PRO A 12 -7.033 1.257 -0.394 1.00 0.00 O ATOM 125 CB PRO A 12 -10.318 0.817 -0.168 1.00 0.00 C ATOM 126 CG PRO A 12 -11.064 0.970 1.112 1.00 0.00 C ATOM 127 CD PRO A 12 -10.737 -0.248 1.931 1.00 0.00 C ATOM 0 HA PRO A 12 -8.664 -0.591 -0.560 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.099 1.786 -0.617 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.897 0.251 -0.898 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.765 1.881 1.631 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.137 1.043 0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.715 -0.022 2.997 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.474 -1.038 1.788 1.00 0.00 H new ATOM 135 N PHE A 13 -7.917 1.705 1.626 1.00 0.00 N ATOM 136 CA PHE A 13 -6.891 2.679 1.981 1.00 0.00 C ATOM 137 C PHE A 13 -5.660 1.987 2.559 1.00 0.00 C ATOM 138 O PHE A 13 -5.626 1.644 3.740 1.00 0.00 O ATOM 139 CB PHE A 13 -7.443 3.689 2.989 1.00 0.00 C ATOM 140 CG PHE A 13 -8.828 4.169 2.660 1.00 0.00 C ATOM 141 CD1 PHE A 13 -9.044 5.019 1.588 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.913 3.771 3.424 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.317 5.463 1.282 1.00 0.00 C ATOM 144 CE2 PHE A 13 -11.188 4.210 3.122 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.390 5.058 2.051 1.00 0.00 C ATOM 0 H PHE A 13 -8.629 1.562 2.342 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.597 3.206 1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.450 3.234 3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.772 4.546 3.037 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.208 5.339 0.984 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.761 3.110 4.265 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.472 6.125 0.443 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.026 3.890 3.723 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.386 5.404 1.815 1.00 0.00 H new ATOM 155 N GLN A 14 -4.652 1.785 1.716 1.00 0.00 N ATOM 156 CA GLN A 14 -3.420 1.132 2.143 1.00 0.00 C ATOM 157 C GLN A 14 -2.205 1.992 1.809 1.00 0.00 C ATOM 158 O GLN A 14 -2.286 2.910 0.992 1.00 0.00 O ATOM 159 CB GLN A 14 -3.287 -0.239 1.478 1.00 0.00 C ATOM 160 CG GLN A 14 -4.405 -1.202 1.843 1.00 0.00 C ATOM 161 CD GLN A 14 -3.989 -2.654 1.716 1.00 0.00 C ATOM 162 OE1 GLN A 14 -4.219 -3.460 2.619 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.372 -2.998 0.591 1.00 0.00 N ATOM 0 H GLN A 14 -4.664 2.064 0.735 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.464 1.000 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.269 -0.109 0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.331 -0.680 1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.727 -1.008 2.866 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.264 -1.016 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.201 -2.299 -0.132 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.069 -3.962 0.450 1.00 0.00 H new ATOM 172 N CYS A 15 -1.079 1.689 2.447 1.00 0.00 N ATOM 173 CA CYS A 15 0.153 2.434 2.219 1.00 0.00 C ATOM 174 C CYS A 15 0.778 2.055 0.880 1.00 0.00 C ATOM 175 O CYS A 15 0.243 1.224 0.148 1.00 0.00 O ATOM 176 CB CYS A 15 1.148 2.172 3.351 1.00 0.00 C ATOM 177 SG CYS A 15 2.273 3.565 3.690 1.00 0.00 S ATOM 0 H CYS A 15 -0.995 0.933 3.126 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.092 3.496 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.594 1.937 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.741 1.292 3.102 1.00 0.00 H new ATOM 0 HG CYS A 15 3.235 3.166 4.468 1.00 0.00 H new ATOM 182 N GLU A 16 1.914 2.670 0.568 1.00 0.00 N ATOM 183 CA GLU A 16 2.612 2.397 -0.683 1.00 0.00 C ATOM 184 C GLU A 16 3.972 1.759 -0.420 1.00 0.00 C ATOM 185 O GLU A 16 4.523 1.070 -1.278 1.00 0.00 O ATOM 186 CB GLU A 16 2.788 3.688 -1.486 1.00 0.00 C ATOM 187 CG GLU A 16 2.811 3.470 -2.990 1.00 0.00 C ATOM 188 CD GLU A 16 3.085 4.748 -3.760 1.00 0.00 C ATOM 189 OE1 GLU A 16 3.911 5.558 -3.291 1.00 0.00 O ATOM 190 OE2 GLU A 16 2.474 4.936 -4.833 1.00 0.00 O ATOM 0 H GLU A 16 2.371 3.360 1.164 1.00 0.00 H new ATOM 0 HA GLU A 16 2.008 1.697 -1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.977 4.373 -1.239 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.717 4.171 -1.183 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.575 2.732 -3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.854 3.056 -3.308 1.00 0.00 H new ATOM 197 N GLU A 17 4.509 1.994 0.774 1.00 0.00 N ATOM 198 CA GLU A 17 5.805 1.444 1.150 1.00 0.00 C ATOM 199 C GLU A 17 5.640 0.266 2.105 1.00 0.00 C ATOM 200 O GLU A 17 6.538 -0.565 2.247 1.00 0.00 O ATOM 201 CB GLU A 17 6.674 2.523 1.799 1.00 0.00 C ATOM 202 CG GLU A 17 8.089 2.062 2.106 1.00 0.00 C ATOM 203 CD GLU A 17 9.031 2.249 0.933 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.550 2.247 -0.220 1.00 0.00 O ATOM 205 OE2 GLU A 17 10.249 2.397 1.166 1.00 0.00 O ATOM 0 H GLU A 17 4.066 2.561 1.496 1.00 0.00 H new ATOM 0 HA GLU A 17 6.296 1.089 0.244 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.718 3.388 1.138 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.200 2.852 2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.469 2.616 2.964 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.071 1.009 2.388 1.00 0.00 H new ATOM 212 N CYS A 18 4.486 0.200 2.760 1.00 0.00 N ATOM 213 CA CYS A 18 4.201 -0.874 3.704 1.00 0.00 C ATOM 214 C CYS A 18 2.822 -1.474 3.444 1.00 0.00 C ATOM 215 O CYS A 18 2.381 -2.375 4.157 1.00 0.00 O ATOM 216 CB CYS A 18 4.280 -0.354 5.140 1.00 0.00 C ATOM 217 SG CYS A 18 2.812 0.584 5.674 1.00 0.00 S ATOM 0 H CYS A 18 3.732 0.879 2.654 1.00 0.00 H new ATOM 0 HA CYS A 18 4.950 -1.654 3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.423 -1.199 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.159 0.283 5.237 1.00 0.00 H new ATOM 0 HG CYS A 18 2.916 0.871 6.938 1.00 0.00 H new ATOM 222 N GLY A 19 2.146 -0.968 2.417 1.00 0.00 N ATOM 223 CA GLY A 19 0.825 -1.466 2.081 1.00 0.00 C ATOM 224 C GLY A 19 0.027 -1.866 3.306 1.00 0.00 C ATOM 225 O GLY A 19 -0.425 -3.006 3.418 1.00 0.00 O ATOM 0 H GLY A 19 2.490 -0.222 1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.280 -0.699 1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.922 -2.326 1.418 1.00 0.00 H new ATOM 229 N LYS A 20 -0.147 -0.927 4.230 1.00 0.00 N ATOM 230 CA LYS A 20 -0.895 -1.186 5.454 1.00 0.00 C ATOM 231 C LYS A 20 -2.397 -1.126 5.196 1.00 0.00 C ATOM 232 O LYS A 20 -2.835 -0.933 4.062 1.00 0.00 O ATOM 233 CB LYS A 20 -0.511 -0.173 6.535 1.00 0.00 C ATOM 234 CG LYS A 20 0.653 -0.619 7.401 1.00 0.00 C ATOM 235 CD LYS A 20 0.178 -1.398 8.616 1.00 0.00 C ATOM 236 CE LYS A 20 1.295 -2.245 9.208 1.00 0.00 C ATOM 237 NZ LYS A 20 1.524 -3.488 8.422 1.00 0.00 N ATOM 0 H LYS A 20 0.221 0.021 4.154 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.643 -2.189 5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.257 0.774 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.376 0.012 7.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.329 -1.239 6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.221 0.253 7.726 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.194 -0.705 9.371 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.656 -2.040 8.334 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.215 -1.661 9.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.046 -2.506 10.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.257 -4.062 8.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.640 -4.033 8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.835 -3.239 7.461 1.00 0.00 H new ATOM 251 N ARG A 21 -3.182 -1.290 6.256 1.00 0.00 N ATOM 252 CA ARG A 21 -4.635 -1.254 6.144 1.00 0.00 C ATOM 253 C ARG A 21 -5.226 -0.200 7.076 1.00 0.00 C ATOM 254 O ARG A 21 -5.108 -0.300 8.297 1.00 0.00 O ATOM 255 CB ARG A 21 -5.227 -2.627 6.468 1.00 0.00 C ATOM 256 CG ARG A 21 -4.862 -3.702 5.458 1.00 0.00 C ATOM 257 CD ARG A 21 -4.871 -5.086 6.089 1.00 0.00 C ATOM 258 NE ARG A 21 -6.219 -5.511 6.455 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.473 -6.442 7.368 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.476 -7.041 8.005 1.00 0.00 N ATOM 261 NH2 ARG A 21 -7.727 -6.775 7.647 1.00 0.00 N ATOM 0 H ARG A 21 -2.836 -1.449 7.202 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.889 -0.990 5.117 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.885 -2.937 7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.312 -2.542 6.519 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.566 -3.676 4.626 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.874 -3.495 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.441 -5.805 5.392 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.238 -5.084 6.976 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.009 -5.069 5.984 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.511 -6.787 7.795 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.674 -7.755 8.705 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.497 -6.316 7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.921 -7.490 8.348 1.00 0.00 H new ATOM 275 N PHE A 22 -5.863 0.809 6.491 1.00 0.00 N ATOM 276 CA PHE A 22 -6.472 1.882 7.268 1.00 0.00 C ATOM 277 C PHE A 22 -7.923 2.100 6.851 1.00 0.00 C ATOM 278 O PHE A 22 -8.257 2.046 5.667 1.00 0.00 O ATOM 279 CB PHE A 22 -5.679 3.179 7.093 1.00 0.00 C ATOM 280 CG PHE A 22 -4.196 3.001 7.247 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.608 3.025 8.501 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.389 2.809 6.136 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.243 2.861 8.646 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.024 2.644 6.275 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.450 2.671 7.531 1.00 0.00 C ATOM 0 H PHE A 22 -5.971 0.906 5.481 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.454 1.592 8.318 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.887 3.592 6.106 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.027 3.909 7.824 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.223 3.174 9.376 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.832 2.788 5.151 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.797 2.881 9.630 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.406 2.494 5.402 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.383 2.544 7.641 1.00 0.00 H new ATOM 295 N THR A 23 -8.784 2.346 7.834 1.00 0.00 N ATOM 296 CA THR A 23 -10.200 2.570 7.571 1.00 0.00 C ATOM 297 C THR A 23 -10.449 3.988 7.070 1.00 0.00 C ATOM 298 O THR A 23 -11.204 4.196 6.121 1.00 0.00 O ATOM 299 CB THR A 23 -11.051 2.327 8.832 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.529 3.085 9.929 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.072 0.850 9.194 1.00 0.00 C ATOM 0 H THR A 23 -8.525 2.395 8.819 1.00 0.00 H new ATOM 0 HA THR A 23 -10.494 1.858 6.800 1.00 0.00 H new ATOM 0 HB THR A 23 -12.071 2.648 8.622 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.077 2.926 10.726 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.679 0.703 10.087 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.497 0.279 8.369 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.055 0.508 9.386 1.00 0.00 H new ATOM 309 N GLN A 24 -9.808 4.959 7.712 1.00 0.00 N ATOM 310 CA GLN A 24 -9.960 6.358 7.330 1.00 0.00 C ATOM 311 C GLN A 24 -8.757 6.836 6.525 1.00 0.00 C ATOM 312 O GLN A 24 -7.615 6.506 6.842 1.00 0.00 O ATOM 313 CB GLN A 24 -10.137 7.231 8.573 1.00 0.00 C ATOM 314 CG GLN A 24 -10.966 8.482 8.325 1.00 0.00 C ATOM 315 CD GLN A 24 -12.456 8.226 8.437 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.052 8.415 9.498 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.067 7.793 7.340 1.00 0.00 N ATOM 0 H GLN A 24 -9.178 4.803 8.499 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.849 6.444 6.705 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.611 6.641 9.357 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.155 7.524 8.944 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.679 9.252 9.041 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.742 8.871 7.332 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.534 7.650 6.482 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.069 7.603 7.355 1.00 0.00 H new ATOM 326 N ASN A 25 -9.021 7.617 5.482 1.00 0.00 N ATOM 327 CA ASN A 25 -7.959 8.140 4.631 1.00 0.00 C ATOM 328 C ASN A 25 -6.947 8.935 5.450 1.00 0.00 C ATOM 329 O ASN A 25 -5.738 8.814 5.250 1.00 0.00 O ATOM 330 CB ASN A 25 -8.549 9.025 3.530 1.00 0.00 C ATOM 331 CG ASN A 25 -9.226 10.263 4.085 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.569 11.256 4.397 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.547 10.209 4.210 1.00 0.00 N ATOM 0 H ASN A 25 -9.961 7.901 5.206 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.445 7.295 4.173 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.756 9.324 2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.270 8.448 2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.058 11.012 4.577 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.051 9.365 3.939 1.00 0.00 H new ATOM 340 N SER A 26 -7.450 9.749 6.373 1.00 0.00 N ATOM 341 CA SER A 26 -6.590 10.566 7.221 1.00 0.00 C ATOM 342 C SER A 26 -5.526 9.711 7.903 1.00 0.00 C ATOM 343 O SER A 26 -4.332 9.996 7.812 1.00 0.00 O ATOM 344 CB SER A 26 -7.424 11.298 8.275 1.00 0.00 C ATOM 345 OG SER A 26 -6.594 11.967 9.208 1.00 0.00 O ATOM 0 H SER A 26 -8.448 9.860 6.552 1.00 0.00 H new ATOM 0 HA SER A 26 -6.090 11.300 6.588 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.082 12.018 7.787 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.063 10.585 8.797 1.00 0.00 H new ATOM 0 HG SER A 26 -7.151 12.428 9.870 1.00 0.00 H new ATOM 351 N HIS A 27 -5.969 8.659 8.585 1.00 0.00 N ATOM 352 CA HIS A 27 -5.056 7.760 9.282 1.00 0.00 C ATOM 353 C HIS A 27 -3.878 7.384 8.390 1.00 0.00 C ATOM 354 O HIS A 27 -2.739 7.297 8.851 1.00 0.00 O ATOM 355 CB HIS A 27 -5.794 6.499 9.732 1.00 0.00 C ATOM 356 CG HIS A 27 -6.434 6.628 11.080 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.133 5.798 12.139 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.364 7.498 11.539 1.00 0.00 C ATOM 359 CE1 HIS A 27 -6.850 6.151 13.190 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.605 7.181 12.853 1.00 0.00 N ATOM 0 H HIS A 27 -6.954 8.408 8.670 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.672 8.280 10.160 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.561 6.255 8.997 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.093 5.665 9.750 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.830 8.293 10.976 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.824 5.678 14.160 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.260 7.663 13.469 1.00 0.00 H new ATOM 368 N LEU A 28 -4.158 7.161 7.110 1.00 0.00 N ATOM 369 CA LEU A 28 -3.121 6.792 6.153 1.00 0.00 C ATOM 370 C LEU A 28 -2.286 8.007 5.761 1.00 0.00 C ATOM 371 O LEU A 28 -1.075 8.040 5.985 1.00 0.00 O ATOM 372 CB LEU A 28 -3.750 6.168 4.906 1.00 0.00 C ATOM 373 CG LEU A 28 -2.856 6.096 3.668 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.815 4.999 3.824 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.693 5.866 2.418 1.00 0.00 C ATOM 0 H LEU A 28 -5.094 7.229 6.711 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.466 6.061 6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.075 5.158 5.154 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.644 6.737 4.651 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.337 7.049 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.188 4.963 2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.195 5.207 4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.315 4.039 3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.040 5.818 1.547 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.240 4.928 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.399 6.687 2.297 1.00 0.00 H new ATOM 387 N HIS A 29 -2.941 9.006 5.177 1.00 0.00 N ATOM 388 CA HIS A 29 -2.259 10.224 4.756 1.00 0.00 C ATOM 389 C HIS A 29 -1.206 10.639 5.780 1.00 0.00 C ATOM 390 O HIS A 29 -0.084 10.996 5.422 1.00 0.00 O ATOM 391 CB HIS A 29 -3.267 11.356 4.558 1.00 0.00 C ATOM 392 CG HIS A 29 -4.242 11.102 3.449 1.00 0.00 C ATOM 393 ND1 HIS A 29 -5.540 11.568 3.466 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.101 10.428 2.283 1.00 0.00 C ATOM 395 CE1 HIS A 29 -6.155 11.189 2.360 1.00 0.00 C ATOM 396 NE2 HIS A 29 -5.304 10.497 1.625 1.00 0.00 N ATOM 0 H HIS A 29 -3.943 8.996 4.985 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.760 10.022 3.808 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.817 11.508 5.487 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.727 12.280 4.352 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.208 9.929 1.935 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.180 11.408 2.101 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.507 10.081 0.716 1.00 0.00 H new ATOM 404 N SER A 30 -1.577 10.589 7.056 1.00 0.00 N ATOM 405 CA SER A 30 -0.666 10.964 8.131 1.00 0.00 C ATOM 406 C SER A 30 0.339 9.850 8.405 1.00 0.00 C ATOM 407 O SER A 30 1.533 10.102 8.573 1.00 0.00 O ATOM 408 CB SER A 30 -1.452 11.282 9.405 1.00 0.00 C ATOM 409 OG SER A 30 -0.583 11.663 10.458 1.00 0.00 O ATOM 0 H SER A 30 -2.501 10.293 7.370 1.00 0.00 H new ATOM 0 HA SER A 30 -0.119 11.853 7.817 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.162 12.085 9.207 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.032 10.410 9.706 1.00 0.00 H new ATOM 0 HG SER A 30 -1.109 11.862 11.260 1.00 0.00 H new ATOM 415 N HIS A 31 -0.153 8.616 8.449 1.00 0.00 N ATOM 416 CA HIS A 31 0.702 7.461 8.702 1.00 0.00 C ATOM 417 C HIS A 31 1.892 7.447 7.748 1.00 0.00 C ATOM 418 O HIS A 31 2.976 6.982 8.100 1.00 0.00 O ATOM 419 CB HIS A 31 -0.098 6.166 8.557 1.00 0.00 C ATOM 420 CG HIS A 31 0.749 4.970 8.248 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.302 4.168 9.224 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.134 4.440 7.064 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.993 3.198 8.654 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.907 3.339 7.343 1.00 0.00 N ATOM 0 H HIS A 31 -1.138 8.390 8.313 1.00 0.00 H new ATOM 0 HA HIS A 31 1.078 7.535 9.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.648 5.983 9.480 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.837 6.292 7.766 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.881 4.813 6.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.536 2.421 9.171 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.343 2.730 6.651 1.00 0.00 H new ATOM 432 N GLN A 32 1.682 7.958 6.539 1.00 0.00 N ATOM 433 CA GLN A 32 2.738 8.002 5.534 1.00 0.00 C ATOM 434 C GLN A 32 4.009 8.619 6.108 1.00 0.00 C ATOM 435 O GLN A 32 5.111 8.358 5.623 1.00 0.00 O ATOM 436 CB GLN A 32 2.276 8.799 4.313 1.00 0.00 C ATOM 437 CG GLN A 32 1.473 7.977 3.318 1.00 0.00 C ATOM 438 CD GLN A 32 0.852 8.825 2.226 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.831 10.053 2.314 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.342 8.174 1.188 1.00 0.00 N ATOM 0 H GLN A 32 0.791 8.347 6.232 1.00 0.00 H new ATOM 0 HA GLN A 32 2.958 6.979 5.229 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.671 9.642 4.647 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.149 9.213 3.809 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.121 7.227 2.865 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.686 7.440 3.848 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.381 7.155 1.156 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.089 8.692 0.422 1.00 0.00 H new ATOM 449 N ARG A 33 3.849 9.439 7.141 1.00 0.00 N ATOM 450 CA ARG A 33 4.984 10.094 7.780 1.00 0.00 C ATOM 451 C ARG A 33 5.996 9.066 8.277 1.00 0.00 C ATOM 452 O ARG A 33 7.197 9.334 8.325 1.00 0.00 O ATOM 453 CB ARG A 33 4.509 10.964 8.945 1.00 0.00 C ATOM 454 CG ARG A 33 3.772 12.219 8.508 1.00 0.00 C ATOM 455 CD ARG A 33 3.883 13.321 9.549 1.00 0.00 C ATOM 456 NE ARG A 33 3.039 13.063 10.712 1.00 0.00 N ATOM 457 CZ ARG A 33 3.259 13.589 11.912 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.292 14.398 12.105 1.00 0.00 N ATOM 459 NH2 ARG A 33 2.446 13.306 12.922 1.00 0.00 N ATOM 0 H ARG A 33 2.944 9.666 7.554 1.00 0.00 H new ATOM 0 HA ARG A 33 5.471 10.727 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.854 10.373 9.585 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.371 11.250 9.548 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.180 12.570 7.560 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.722 11.984 8.336 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.921 13.415 9.868 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.600 14.273 9.100 1.00 0.00 H new ATOM 0 HE ARG A 33 2.236 12.445 10.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.919 14.617 11.331 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.459 14.801 13.027 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.651 12.684 12.778 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.616 13.711 13.843 1.00 0.00 H new ATOM 473 N VAL A 34 5.503 7.889 8.647 1.00 0.00 N ATOM 474 CA VAL A 34 6.364 6.820 9.141 1.00 0.00 C ATOM 475 C VAL A 34 7.441 6.467 8.121 1.00 0.00 C ATOM 476 O VAL A 34 8.402 5.765 8.436 1.00 0.00 O ATOM 477 CB VAL A 34 5.552 5.554 9.473 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.334 5.905 10.313 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.140 4.836 8.196 1.00 0.00 C ATOM 0 H VAL A 34 4.512 7.651 8.614 1.00 0.00 H new ATOM 0 HA VAL A 34 6.837 7.189 10.051 1.00 0.00 H new ATOM 0 HB VAL A 34 6.182 4.881 10.055 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.773 4.998 10.537 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.656 6.372 11.244 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.698 6.597 9.761 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.567 3.944 8.449 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.527 5.500 7.587 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.030 4.549 7.637 1.00 0.00 H new ATOM 489 N HIS A 35 7.275 6.960 6.898 1.00 0.00 N ATOM 490 CA HIS A 35 8.234 6.698 5.831 1.00 0.00 C ATOM 491 C HIS A 35 8.861 7.997 5.332 1.00 0.00 C ATOM 492 O HIS A 35 9.896 7.983 4.665 1.00 0.00 O ATOM 493 CB HIS A 35 7.554 5.968 4.672 1.00 0.00 C ATOM 494 CG HIS A 35 6.681 4.833 5.110 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.179 3.663 5.643 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.334 4.693 5.092 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.177 2.852 5.933 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.047 3.454 5.608 1.00 0.00 N ATOM 0 H HIS A 35 6.485 7.543 6.621 1.00 0.00 H new ATOM 0 HA HIS A 35 9.024 6.065 6.235 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.953 6.681 4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.318 5.587 3.994 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.167 3.456 5.790 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.619 5.421 4.738 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.267 1.865 6.363 1.00 0.00 H new