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 -130:sc= 0.859 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -0.817 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.993 K(o=-6.5,f=-12!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.55! C(o=-6.5!,f=-9.6!) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0112) USER MOD Single : A 14 GLN : amide:sc= -0.1 X(o=-0.1,f=0.0087) 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 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.35 K(o=-0.35,f=-5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.263 X(o=-0.26,f=-0.12) USER MOD Single : A 29 HIS : no HD1:sc= -0.0572 X(o=-0.057,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.935 -3.363 3.180 1.00 0.00 N ATOM 100 CA LYS A 11 -9.335 -1.962 3.236 1.00 0.00 C ATOM 101 C LYS A 11 -8.976 -1.241 1.940 1.00 0.00 C ATOM 102 O LYS A 11 -8.032 -1.607 1.239 1.00 0.00 O ATOM 103 CB LYS A 11 -8.665 -1.265 4.422 1.00 0.00 C ATOM 104 CG LYS A 11 -9.250 -1.658 5.768 1.00 0.00 C ATOM 105 CD LYS A 11 -10.587 -0.978 6.014 1.00 0.00 C ATOM 106 CE LYS A 11 -11.315 -1.593 7.199 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.557 -1.416 8.468 1.00 0.00 N ATOM 0 HA LYS A 11 -10.417 -1.925 3.365 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.600 -1.499 4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.755 -0.186 4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.378 -2.740 5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.553 -1.390 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.428 0.085 6.195 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.208 -1.060 5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.300 -1.136 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.474 -2.656 7.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.124 -1.773 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.663 -1.945 8.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.354 -0.406 8.613 1.00 0.00 H new ATOM 121 N PRO A 12 -9.743 -0.191 1.614 1.00 0.00 N ATOM 122 CA PRO A 12 -9.523 0.604 0.402 1.00 0.00 C ATOM 123 C PRO A 12 -8.247 1.436 0.478 1.00 0.00 C ATOM 124 O PRO A 12 -7.514 1.558 -0.504 1.00 0.00 O ATOM 125 CB PRO A 12 -10.752 1.515 0.348 1.00 0.00 C ATOM 126 CG PRO A 12 -11.207 1.624 1.762 1.00 0.00 C ATOM 127 CD PRO A 12 -10.885 0.302 2.403 1.00 0.00 C ATOM 0 HA PRO A 12 -9.401 -0.024 -0.481 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.502 2.493 -0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.531 1.092 -0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.698 2.440 2.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.276 1.833 1.813 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.626 0.418 3.455 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.731 -0.384 2.357 1.00 0.00 H new ATOM 135 N PHE A 13 -7.987 2.006 1.650 1.00 0.00 N ATOM 136 CA PHE A 13 -6.799 2.827 1.854 1.00 0.00 C ATOM 137 C PHE A 13 -5.637 1.983 2.370 1.00 0.00 C ATOM 138 O PHE A 13 -5.754 1.305 3.390 1.00 0.00 O ATOM 139 CB PHE A 13 -7.098 3.959 2.838 1.00 0.00 C ATOM 140 CG PHE A 13 -8.425 4.623 2.603 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.677 5.295 1.418 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.419 4.576 3.567 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.897 5.907 1.198 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.640 5.186 3.352 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.879 5.853 2.167 1.00 0.00 C ATOM 0 H PHE A 13 -8.583 1.915 2.473 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.515 3.256 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.074 3.563 3.853 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.309 4.708 2.769 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.912 5.341 0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.238 4.057 4.497 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.082 6.427 0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.407 5.141 4.111 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.832 6.332 1.998 1.00 0.00 H new ATOM 155 N GLN A 14 -4.517 2.030 1.656 1.00 0.00 N ATOM 156 CA GLN A 14 -3.334 1.269 2.041 1.00 0.00 C ATOM 157 C GLN A 14 -2.059 2.012 1.654 1.00 0.00 C ATOM 158 O GLN A 14 -2.019 2.712 0.642 1.00 0.00 O ATOM 159 CB GLN A 14 -3.353 -0.112 1.383 1.00 0.00 C ATOM 160 CG GLN A 14 -4.617 -0.906 1.673 1.00 0.00 C ATOM 161 CD GLN A 14 -4.496 -2.363 1.270 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.318 -2.880 0.514 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.467 -3.033 1.776 1.00 0.00 N ATOM 0 H GLN A 14 -4.404 2.586 0.809 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.348 1.148 3.124 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.248 0.007 0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.489 -0.681 1.727 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.844 -0.845 2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.455 -0.454 1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.810 -2.564 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.334 -4.017 1.541 1.00 0.00 H new ATOM 172 N CYS A 15 -1.019 1.854 2.465 1.00 0.00 N ATOM 173 CA CYS A 15 0.258 2.510 2.209 1.00 0.00 C ATOM 174 C CYS A 15 0.862 2.029 0.893 1.00 0.00 C ATOM 175 O CYS A 15 0.294 1.174 0.214 1.00 0.00 O ATOM 176 CB CYS A 15 1.232 2.243 3.359 1.00 0.00 C ATOM 177 SG CYS A 15 2.438 3.580 3.636 1.00 0.00 S ATOM 0 H CYS A 15 -1.035 1.277 3.306 1.00 0.00 H new ATOM 0 HA CYS A 15 0.079 3.583 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.662 2.086 4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.771 1.318 3.157 1.00 0.00 H new ATOM 0 HG CYS A 15 3.635 3.078 3.700 1.00 0.00 H new ATOM 182 N GLU A 16 2.018 2.584 0.541 1.00 0.00 N ATOM 183 CA GLU A 16 2.698 2.211 -0.693 1.00 0.00 C ATOM 184 C GLU A 16 4.064 1.597 -0.398 1.00 0.00 C ATOM 185 O GLU A 16 4.584 0.809 -1.186 1.00 0.00 O ATOM 186 CB GLU A 16 2.862 3.433 -1.600 1.00 0.00 C ATOM 187 CG GLU A 16 2.853 3.096 -3.082 1.00 0.00 C ATOM 188 CD GLU A 16 2.802 4.331 -3.960 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.241 5.353 -3.514 1.00 0.00 O ATOM 190 OE2 GLU A 16 3.323 4.276 -5.094 1.00 0.00 O ATOM 0 H GLU A 16 2.502 3.292 1.093 1.00 0.00 H new ATOM 0 HA GLU A 16 2.087 1.467 -1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.059 4.140 -1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.799 3.934 -1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.745 2.518 -3.325 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.994 2.463 -3.302 1.00 0.00 H new ATOM 197 N GLU A 17 4.637 1.966 0.744 1.00 0.00 N ATOM 198 CA GLU A 17 5.942 1.452 1.143 1.00 0.00 C ATOM 199 C GLU A 17 5.793 0.245 2.064 1.00 0.00 C ATOM 200 O GLU A 17 6.702 -0.579 2.179 1.00 0.00 O ATOM 201 CB GLU A 17 6.753 2.545 1.842 1.00 0.00 C ATOM 202 CG GLU A 17 7.074 3.731 0.949 1.00 0.00 C ATOM 203 CD GLU A 17 7.430 4.976 1.738 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.597 5.095 2.166 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.540 5.833 1.926 1.00 0.00 O ATOM 0 H GLU A 17 4.219 2.618 1.408 1.00 0.00 H new ATOM 0 HA GLU A 17 6.471 1.137 0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.199 2.896 2.712 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.685 2.115 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.904 3.472 0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.216 3.943 0.311 1.00 0.00 H new ATOM 212 N CYS A 18 4.641 0.146 2.719 1.00 0.00 N ATOM 213 CA CYS A 18 4.372 -0.958 3.632 1.00 0.00 C ATOM 214 C CYS A 18 2.994 -1.559 3.367 1.00 0.00 C ATOM 215 O CYS A 18 2.585 -2.515 4.024 1.00 0.00 O ATOM 216 CB CYS A 18 4.462 -0.482 5.083 1.00 0.00 C ATOM 217 SG CYS A 18 3.144 0.679 5.568 1.00 0.00 S ATOM 0 H CYS A 18 3.878 0.818 2.634 1.00 0.00 H new ATOM 0 HA CYS A 18 5.124 -1.728 3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.427 -1.350 5.742 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.429 -0.003 5.238 1.00 0.00 H new ATOM 0 HG CYS A 18 3.126 1.684 4.744 1.00 0.00 H new ATOM 222 N GLY A 19 2.283 -0.990 2.398 1.00 0.00 N ATOM 223 CA GLY A 19 0.960 -1.482 2.062 1.00 0.00 C ATOM 224 C GLY A 19 0.192 -1.958 3.280 1.00 0.00 C ATOM 225 O GLY A 19 -0.015 -3.158 3.463 1.00 0.00 O ATOM 0 H GLY A 19 2.600 -0.197 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.396 -0.691 1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.051 -2.302 1.350 1.00 0.00 H new ATOM 229 N LYS A 20 -0.229 -1.016 4.117 1.00 0.00 N ATOM 230 CA LYS A 20 -0.978 -1.345 5.324 1.00 0.00 C ATOM 231 C LYS A 20 -2.479 -1.213 5.086 1.00 0.00 C ATOM 232 O LYS A 20 -2.919 -0.958 3.965 1.00 0.00 O ATOM 233 CB LYS A 20 -0.552 -0.433 6.477 1.00 0.00 C ATOM 234 CG LYS A 20 0.533 -1.031 7.357 1.00 0.00 C ATOM 235 CD LYS A 20 0.444 -0.511 8.782 1.00 0.00 C ATOM 236 CE LYS A 20 -0.600 -1.269 9.588 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.518 -0.950 11.040 1.00 0.00 N ATOM 0 H LYS A 20 -0.064 -0.019 3.982 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.759 -2.380 5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.196 0.513 6.069 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.423 -0.207 7.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.444 -2.117 7.359 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.512 -0.792 6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.416 -0.604 9.266 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.195 0.550 8.768 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.595 -1.022 9.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.463 -2.341 9.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.245 -1.486 11.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.423 -1.209 11.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.674 0.069 11.181 1.00 0.00 H new ATOM 251 N ARG A 21 -3.259 -1.389 6.148 1.00 0.00 N ATOM 252 CA ARG A 21 -4.711 -1.289 6.054 1.00 0.00 C ATOM 253 C ARG A 21 -5.260 -0.338 7.113 1.00 0.00 C ATOM 254 O ARG A 21 -5.040 -0.530 8.309 1.00 0.00 O ATOM 255 CB ARG A 21 -5.349 -2.670 6.213 1.00 0.00 C ATOM 256 CG ARG A 21 -5.035 -3.622 5.071 1.00 0.00 C ATOM 257 CD ARG A 21 -4.998 -5.067 5.543 1.00 0.00 C ATOM 258 NE ARG A 21 -3.906 -5.308 6.482 1.00 0.00 N ATOM 259 CZ ARG A 21 -3.433 -6.517 6.764 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.953 -7.589 6.182 1.00 0.00 N ATOM 261 NH2 ARG A 21 -2.437 -6.656 7.629 1.00 0.00 N ATOM 0 H ARG A 21 -2.910 -1.601 7.083 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.960 -0.892 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.007 -3.113 7.148 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.430 -2.554 6.291 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.786 -3.513 4.288 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.074 -3.358 4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.947 -5.318 6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.888 -5.727 4.682 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.483 -4.504 6.947 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.718 -7.487 5.516 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.588 -8.516 6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.033 -5.834 8.078 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.075 -7.585 7.845 1.00 0.00 H new ATOM 275 N PHE A 22 -5.975 0.689 6.664 1.00 0.00 N ATOM 276 CA PHE A 22 -6.555 1.671 7.572 1.00 0.00 C ATOM 277 C PHE A 22 -8.044 1.857 7.294 1.00 0.00 C ATOM 278 O PHE A 22 -8.508 1.652 6.172 1.00 0.00 O ATOM 279 CB PHE A 22 -5.828 3.011 7.439 1.00 0.00 C ATOM 280 CG PHE A 22 -4.338 2.903 7.593 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.544 2.525 6.522 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.731 3.179 8.807 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.173 2.424 6.660 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.360 3.080 8.952 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.580 2.703 7.876 1.00 0.00 C ATOM 0 H PHE A 22 -6.166 0.862 5.677 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.438 1.301 8.591 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.054 3.443 6.464 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.214 3.701 8.190 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.002 2.307 5.569 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.336 3.475 9.651 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.565 2.127 5.818 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.900 3.297 9.905 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.508 2.627 7.985 1.00 0.00 H new ATOM 295 N THR A 23 -8.788 2.247 8.324 1.00 0.00 N ATOM 296 CA THR A 23 -10.224 2.459 8.193 1.00 0.00 C ATOM 297 C THR A 23 -10.522 3.713 7.378 1.00 0.00 C ATOM 298 O THR A 23 -11.299 3.673 6.424 1.00 0.00 O ATOM 299 CB THR A 23 -10.902 2.583 9.570 1.00 0.00 C ATOM 300 OG1 THR A 23 -12.309 2.797 9.406 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.300 3.728 10.370 1.00 0.00 C ATOM 0 H THR A 23 -8.419 2.423 9.259 1.00 0.00 H new ATOM 0 HA THR A 23 -10.626 1.588 7.676 1.00 0.00 H new ATOM 0 HB THR A 23 -10.737 1.654 10.116 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.733 2.873 10.286 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.796 3.795 11.339 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.235 3.548 10.519 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.437 4.663 9.827 1.00 0.00 H new ATOM 309 N GLN A 24 -9.900 4.823 7.760 1.00 0.00 N ATOM 310 CA GLN A 24 -10.099 6.088 7.064 1.00 0.00 C ATOM 311 C GLN A 24 -8.830 6.514 6.332 1.00 0.00 C ATOM 312 O GLN A 24 -7.729 6.091 6.683 1.00 0.00 O ATOM 313 CB GLN A 24 -10.522 7.177 8.051 1.00 0.00 C ATOM 314 CG GLN A 24 -11.945 7.016 8.562 1.00 0.00 C ATOM 315 CD GLN A 24 -12.363 8.140 9.490 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.897 9.158 9.049 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.121 7.961 10.783 1.00 0.00 N ATOM 0 H GLN A 24 -9.254 4.872 8.548 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.891 5.947 6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.838 7.173 8.899 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.426 8.150 7.569 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.629 6.977 7.714 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.033 6.065 9.087 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.676 7.101 11.104 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.380 8.683 11.455 1.00 0.00 H new ATOM 326 N ASN A 25 -8.993 7.352 5.314 1.00 0.00 N ATOM 327 CA ASN A 25 -7.859 7.834 4.533 1.00 0.00 C ATOM 328 C ASN A 25 -6.971 8.749 5.370 1.00 0.00 C ATOM 329 O ASN A 25 -5.746 8.625 5.354 1.00 0.00 O ATOM 330 CB ASN A 25 -8.350 8.580 3.290 1.00 0.00 C ATOM 331 CG ASN A 25 -9.230 9.766 3.638 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.197 9.637 4.388 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.897 10.929 3.091 1.00 0.00 N ATOM 0 H ASN A 25 -9.898 7.711 5.010 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.270 6.971 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.492 8.925 2.714 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.906 7.893 2.653 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.452 11.762 3.287 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.086 10.989 2.475 1.00 0.00 H new ATOM 340 N SER A 26 -7.596 9.666 6.102 1.00 0.00 N ATOM 341 CA SER A 26 -6.862 10.603 6.943 1.00 0.00 C ATOM 342 C SER A 26 -5.790 9.881 7.753 1.00 0.00 C ATOM 343 O SER A 26 -4.639 10.317 7.809 1.00 0.00 O ATOM 344 CB SER A 26 -7.821 11.335 7.884 1.00 0.00 C ATOM 345 OG SER A 26 -7.306 12.602 8.253 1.00 0.00 O ATOM 0 H SER A 26 -8.609 9.780 6.129 1.00 0.00 H new ATOM 0 HA SER A 26 -6.374 11.330 6.294 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.788 11.460 7.397 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.989 10.733 8.777 1.00 0.00 H new ATOM 0 HG SER A 26 -7.938 13.050 8.853 1.00 0.00 H new ATOM 351 N HIS A 27 -6.175 8.775 8.381 1.00 0.00 N ATOM 352 CA HIS A 27 -5.248 7.991 9.188 1.00 0.00 C ATOM 353 C HIS A 27 -4.020 7.594 8.373 1.00 0.00 C ATOM 354 O HIS A 27 -2.908 7.530 8.898 1.00 0.00 O ATOM 355 CB HIS A 27 -5.941 6.740 9.730 1.00 0.00 C ATOM 356 CG HIS A 27 -6.594 6.947 11.062 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.579 6.117 11.554 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.397 7.896 12.007 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.961 6.547 12.743 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.259 7.625 13.041 1.00 0.00 N ATOM 0 H HIS A 27 -7.123 8.401 8.346 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.923 8.608 10.026 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.693 6.412 9.013 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.209 5.937 9.814 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.693 8.714 11.957 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.718 6.094 13.365 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.343 8.168 13.900 1.00 0.00 H new ATOM 368 N LEU A 28 -4.230 7.328 7.089 1.00 0.00 N ATOM 369 CA LEU A 28 -3.140 6.936 6.201 1.00 0.00 C ATOM 370 C LEU A 28 -2.270 8.137 5.844 1.00 0.00 C ATOM 371 O LEU A 28 -1.070 8.152 6.121 1.00 0.00 O ATOM 372 CB LEU A 28 -3.698 6.299 4.927 1.00 0.00 C ATOM 373 CG LEU A 28 -2.804 6.381 3.689 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.496 5.644 3.926 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.525 5.817 2.473 1.00 0.00 C ATOM 0 H LEU A 28 -5.144 7.376 6.639 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.522 6.206 6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.907 5.249 5.131 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.651 6.774 4.694 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.576 7.429 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.873 5.713 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.973 6.093 4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.703 4.596 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.874 5.883 1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.783 4.774 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.435 6.390 2.291 1.00 0.00 H new ATOM 387 N HIS A 29 -2.884 9.144 5.230 1.00 0.00 N ATOM 388 CA HIS A 29 -2.165 10.352 4.838 1.00 0.00 C ATOM 389 C HIS A 29 -1.111 10.718 5.877 1.00 0.00 C ATOM 390 O HIS A 29 0.023 11.055 5.534 1.00 0.00 O ATOM 391 CB HIS A 29 -3.142 11.514 4.653 1.00 0.00 C ATOM 392 CG HIS A 29 -3.689 11.621 3.263 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.191 12.794 2.740 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.811 10.692 2.286 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.599 12.582 1.502 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.379 11.315 1.202 1.00 0.00 N ATOM 0 H HIS A 29 -3.876 9.148 4.993 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.662 10.155 3.891 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.970 11.397 5.352 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.638 12.446 4.909 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.517 9.655 2.348 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.038 13.319 0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.596 10.871 0.310 1.00 0.00 H new ATOM 404 N SER A 30 -1.491 10.651 7.149 1.00 0.00 N ATOM 405 CA SER A 30 -0.580 10.981 8.239 1.00 0.00 C ATOM 406 C SER A 30 0.419 9.851 8.471 1.00 0.00 C ATOM 407 O SER A 30 1.600 10.093 8.721 1.00 0.00 O ATOM 408 CB SER A 30 -1.364 11.256 9.523 1.00 0.00 C ATOM 409 OG SER A 30 -0.498 11.635 10.578 1.00 0.00 O ATOM 0 H SER A 30 -2.424 10.371 7.450 1.00 0.00 H new ATOM 0 HA SER A 30 -0.029 11.879 7.960 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.093 12.046 9.345 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.923 10.365 9.809 1.00 0.00 H new ATOM 0 HG SER A 30 -1.024 11.807 11.387 1.00 0.00 H new ATOM 415 N HIS A 31 -0.065 8.616 8.388 1.00 0.00 N ATOM 416 CA HIS A 31 0.785 7.447 8.589 1.00 0.00 C ATOM 417 C HIS A 31 1.963 7.459 7.621 1.00 0.00 C ATOM 418 O HIS A 31 3.070 7.049 7.970 1.00 0.00 O ATOM 419 CB HIS A 31 -0.026 6.164 8.409 1.00 0.00 C ATOM 420 CG HIS A 31 0.808 4.975 8.041 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.251 4.052 8.964 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.277 4.560 6.841 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.959 3.122 8.349 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.989 3.407 7.060 1.00 0.00 N ATOM 0 H HIS A 31 -1.040 8.398 8.183 1.00 0.00 H new ATOM 0 HA HIS A 31 1.174 7.482 9.607 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.562 5.950 9.334 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.777 6.324 7.635 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.120 5.045 5.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.433 2.273 8.820 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.464 2.859 6.343 1.00 0.00 H new ATOM 432 N GLN A 32 1.717 7.931 6.403 1.00 0.00 N ATOM 433 CA GLN A 32 2.758 7.994 5.384 1.00 0.00 C ATOM 434 C GLN A 32 4.030 8.622 5.943 1.00 0.00 C ATOM 435 O GLN A 32 5.123 8.407 5.419 1.00 0.00 O ATOM 436 CB GLN A 32 2.270 8.794 4.175 1.00 0.00 C ATOM 437 CG GLN A 32 1.576 7.944 3.123 1.00 0.00 C ATOM 438 CD GLN A 32 1.071 8.762 1.951 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.842 9.452 1.283 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.230 8.689 1.694 1.00 0.00 N ATOM 0 H GLN A 32 0.807 8.275 6.098 1.00 0.00 H new ATOM 0 HA GLN A 32 2.985 6.975 5.070 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.583 9.568 4.516 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.120 9.301 3.718 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.269 7.185 2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.739 7.418 3.581 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.832 8.104 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.627 9.217 0.917 1.00 0.00 H new ATOM 449 N ARG A 33 3.880 9.400 7.010 1.00 0.00 N ATOM 450 CA ARG A 33 5.017 10.061 7.640 1.00 0.00 C ATOM 451 C ARG A 33 6.014 9.036 8.174 1.00 0.00 C ATOM 452 O ARG A 33 7.227 9.233 8.091 1.00 0.00 O ATOM 453 CB ARG A 33 4.542 10.966 8.778 1.00 0.00 C ATOM 454 CG ARG A 33 4.037 12.321 8.308 1.00 0.00 C ATOM 455 CD ARG A 33 4.257 13.394 9.363 1.00 0.00 C ATOM 456 NE ARG A 33 5.675 13.597 9.649 1.00 0.00 N ATOM 457 CZ ARG A 33 6.516 14.193 8.810 1.00 0.00 C ATOM 458 NH1 ARG A 33 6.084 14.641 7.640 1.00 0.00 N ATOM 459 NH2 ARG A 33 7.792 14.341 9.142 1.00 0.00 N ATOM 0 H ARG A 33 2.982 9.588 7.456 1.00 0.00 H new ATOM 0 HA ARG A 33 5.515 10.669 6.885 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.746 10.461 9.325 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.364 11.117 9.478 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.550 12.603 7.388 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.975 12.253 8.073 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.818 14.332 9.023 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.739 13.113 10.280 1.00 0.00 H new ATOM 0 HE ARG A 33 6.040 13.263 10.541 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.104 14.529 7.381 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.732 15.098 6.998 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.128 13.997 10.042 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.437 14.798 8.498 1.00 0.00 H new ATOM 473 N VAL A 34 5.495 7.942 8.721 1.00 0.00 N ATOM 474 CA VAL A 34 6.339 6.886 9.268 1.00 0.00 C ATOM 475 C VAL A 34 7.505 6.577 8.335 1.00 0.00 C ATOM 476 O VAL A 34 8.529 6.042 8.761 1.00 0.00 O ATOM 477 CB VAL A 34 5.535 5.595 9.512 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.417 5.844 10.513 1.00 0.00 C ATOM 479 CG2 VAL A 34 4.980 5.058 8.202 1.00 0.00 C ATOM 0 H VAL A 34 4.494 7.763 8.797 1.00 0.00 H new ATOM 0 HA VAL A 34 6.725 7.250 10.220 1.00 0.00 H new ATOM 0 HB VAL A 34 6.204 4.844 9.931 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.860 4.921 10.673 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.843 6.179 11.459 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.746 6.611 10.126 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.415 4.146 8.393 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.324 5.803 7.752 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.802 4.839 7.521 1.00 0.00 H new ATOM 489 N HIS A 35 7.343 6.917 7.061 1.00 0.00 N ATOM 490 CA HIS A 35 8.383 6.677 6.067 1.00 0.00 C ATOM 491 C HIS A 35 8.933 7.993 5.527 1.00 0.00 C ATOM 492 O HIS A 35 10.051 8.048 5.013 1.00 0.00 O ATOM 493 CB HIS A 35 7.834 5.830 4.918 1.00 0.00 C ATOM 494 CG HIS A 35 6.936 4.719 5.368 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.395 3.603 6.035 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.598 4.559 5.246 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.379 2.803 6.301 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.276 3.360 5.834 1.00 0.00 N ATOM 0 H HIS A 35 6.501 7.360 6.692 1.00 0.00 H new ATOM 0 HA HIS A 35 9.196 6.136 6.551 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.284 6.475 4.233 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.668 5.407 4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.911 5.246 4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.439 1.854 6.813 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.338 2.964 5.899 1.00 0.00 H new