USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 171:sc= -1.97! USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= -0.119 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.712 K(o=-10,f=-15) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.26! C(o=-10!,f=-15!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0105 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -4.24! C(o=-4.2!,f=-6.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.822 -1.020 -5.824 1.00 0.00 N ATOM 125 CA PRO A 12 -10.099 -0.142 -6.965 1.00 0.00 C ATOM 126 C PRO A 12 -8.875 0.664 -7.387 1.00 0.00 C ATOM 127 O PRO A 12 -8.870 1.295 -8.444 1.00 0.00 O ATOM 128 CB PRO A 12 -11.196 0.788 -6.438 1.00 0.00 C ATOM 129 CG PRO A 12 -11.006 0.799 -4.961 1.00 0.00 C ATOM 130 CD PRO A 12 -10.501 -0.570 -4.597 1.00 0.00 C ATOM 0 HA PRO A 12 -10.388 -0.705 -7.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.101 1.790 -6.857 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.187 0.423 -6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.293 1.569 -4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.943 1.018 -4.449 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.817 -0.534 -3.749 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.316 -1.239 -4.320 1.00 0.00 H new ATOM 138 N TYR A 13 -7.840 0.638 -6.555 1.00 0.00 N ATOM 139 CA TYR A 13 -6.611 1.369 -6.842 1.00 0.00 C ATOM 140 C TYR A 13 -5.396 0.628 -6.290 1.00 0.00 C ATOM 141 O TYR A 13 -5.396 0.182 -5.142 1.00 0.00 O ATOM 142 CB TYR A 13 -6.678 2.776 -6.246 1.00 0.00 C ATOM 143 CG TYR A 13 -7.988 3.484 -6.512 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.366 3.826 -7.804 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.847 3.810 -5.470 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.561 4.473 -8.051 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.045 4.456 -5.707 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.397 4.786 -6.999 1.00 0.00 C ATOM 149 OH TYR A 13 -11.589 5.430 -7.241 1.00 0.00 O ATOM 0 H TYR A 13 -7.827 0.119 -5.677 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.508 1.445 -7.924 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.520 2.713 -5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.862 3.373 -6.653 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.714 3.582 -8.630 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.574 3.554 -4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.839 4.732 -9.062 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.702 4.701 -4.886 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.060 5.576 -6.394 1.00 0.00 H new ATOM 159 N ILE A 14 -4.363 0.502 -7.116 1.00 0.00 N ATOM 160 CA ILE A 14 -3.141 -0.182 -6.711 1.00 0.00 C ATOM 161 C ILE A 14 -1.908 0.517 -7.273 1.00 0.00 C ATOM 162 O ILE A 14 -1.763 0.665 -8.487 1.00 0.00 O ATOM 163 CB ILE A 14 -3.140 -1.651 -7.173 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.224 -2.441 -6.437 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.772 -2.277 -6.941 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.566 -2.419 -7.136 1.00 0.00 C ATOM 0 H ILE A 14 -4.348 0.864 -8.069 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.108 -0.152 -5.622 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.357 -1.681 -8.241 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.897 -3.475 -6.327 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.340 -2.035 -5.432 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.786 -3.315 -7.272 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.019 -1.726 -7.505 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.529 -2.238 -5.879 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.286 -2.999 -6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.914 -1.390 -7.222 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.465 -2.853 -8.131 1.00 0.00 H new ATOM 178 N CYS A 15 -1.020 0.945 -6.382 1.00 0.00 N ATOM 179 CA CYS A 15 0.203 1.627 -6.788 1.00 0.00 C ATOM 180 C CYS A 15 1.050 0.735 -7.691 1.00 0.00 C ATOM 181 O CYS A 15 0.891 -0.485 -7.701 1.00 0.00 O ATOM 182 CB CYS A 15 1.013 2.041 -5.557 1.00 0.00 C ATOM 183 SG CYS A 15 2.741 2.488 -5.920 1.00 0.00 S ATOM 0 H CYS A 15 -1.125 0.832 -5.374 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.077 2.519 -7.348 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.522 2.890 -5.081 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.004 1.222 -4.837 1.00 0.00 H new ATOM 0 HG CYS A 15 3.288 3.005 -4.860 1.00 0.00 H new ATOM 188 N ALA A 16 1.951 1.354 -8.447 1.00 0.00 N ATOM 189 CA ALA A 16 2.824 0.617 -9.352 1.00 0.00 C ATOM 190 C ALA A 16 4.276 0.687 -8.892 1.00 0.00 C ATOM 191 O ALA A 16 5.052 -0.242 -9.112 1.00 0.00 O ATOM 192 CB ALA A 16 2.691 1.155 -10.769 1.00 0.00 C ATOM 0 H ALA A 16 2.095 2.364 -8.451 1.00 0.00 H new ATOM 0 HA ALA A 16 2.517 -0.429 -9.342 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.349 0.595 -11.434 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.659 1.047 -11.104 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.970 2.209 -10.786 1.00 0.00 H new ATOM 198 N GLU A 17 4.637 1.796 -8.253 1.00 0.00 N ATOM 199 CA GLU A 17 5.997 1.986 -7.763 1.00 0.00 C ATOM 200 C GLU A 17 6.440 0.800 -6.911 1.00 0.00 C ATOM 201 O GLU A 17 7.576 0.337 -7.014 1.00 0.00 O ATOM 202 CB GLU A 17 6.093 3.278 -6.948 1.00 0.00 C ATOM 203 CG GLU A 17 6.374 4.510 -7.792 1.00 0.00 C ATOM 204 CD GLU A 17 7.836 4.635 -8.174 1.00 0.00 C ATOM 205 OE1 GLU A 17 8.686 4.052 -7.469 1.00 0.00 O ATOM 206 OE2 GLU A 17 8.130 5.315 -9.179 1.00 0.00 O ATOM 0 H GLU A 17 4.007 2.575 -8.063 1.00 0.00 H new ATOM 0 HA GLU A 17 6.660 2.058 -8.625 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.160 3.425 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.882 3.170 -6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.768 4.472 -8.697 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.069 5.400 -7.242 1.00 0.00 H new ATOM 213 N CYS A 18 5.535 0.314 -6.068 1.00 0.00 N ATOM 214 CA CYS A 18 5.830 -0.817 -5.197 1.00 0.00 C ATOM 215 C CYS A 18 4.792 -1.922 -5.370 1.00 0.00 C ATOM 216 O CYS A 18 5.134 -3.100 -5.464 1.00 0.00 O ATOM 217 CB CYS A 18 5.871 -0.364 -3.736 1.00 0.00 C ATOM 218 SG CYS A 18 4.322 0.393 -3.148 1.00 0.00 S ATOM 0 H CYS A 18 4.590 0.686 -5.970 1.00 0.00 H new ATOM 0 HA CYS A 18 6.806 -1.214 -5.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.105 -1.223 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.683 0.352 -3.612 1.00 0.00 H new ATOM 0 HG CYS A 18 3.797 1.104 -4.102 1.00 0.00 H new ATOM 223 N GLY A 19 3.522 -1.533 -5.410 1.00 0.00 N ATOM 224 CA GLY A 19 2.453 -2.502 -5.571 1.00 0.00 C ATOM 225 C GLY A 19 1.551 -2.578 -4.356 1.00 0.00 C ATOM 226 O GLY A 19 1.250 -3.666 -3.864 1.00 0.00 O ATOM 0 H GLY A 19 3.214 -0.564 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.858 -2.240 -6.446 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.884 -3.485 -5.762 1.00 0.00 H new ATOM 230 N LYS A 20 1.120 -1.420 -3.867 1.00 0.00 N ATOM 231 CA LYS A 20 0.247 -1.359 -2.701 1.00 0.00 C ATOM 232 C LYS A 20 -1.212 -1.215 -3.120 1.00 0.00 C ATOM 233 O LYS A 20 -1.514 -1.040 -4.300 1.00 0.00 O ATOM 234 CB LYS A 20 0.648 -0.189 -1.799 1.00 0.00 C ATOM 235 CG LYS A 20 1.775 -0.521 -0.836 1.00 0.00 C ATOM 236 CD LYS A 20 2.239 0.710 -0.076 1.00 0.00 C ATOM 237 CE LYS A 20 3.076 0.333 1.137 1.00 0.00 C ATOM 238 NZ LYS A 20 4.467 -0.040 0.756 1.00 0.00 N ATOM 0 H LYS A 20 1.361 -0.511 -4.261 1.00 0.00 H new ATOM 0 HA LYS A 20 0.357 -2.291 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.950 0.652 -2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.223 0.134 -1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.440 -1.281 -0.130 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.613 -0.946 -1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.823 1.349 -0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.373 1.289 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.102 1.170 1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.606 -0.501 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.006 -0.290 1.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.443 -0.855 0.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.925 0.764 0.282 1.00 0.00 H new ATOM 252 N ALA A 21 -2.113 -1.289 -2.146 1.00 0.00 N ATOM 253 CA ALA A 21 -3.540 -1.163 -2.414 1.00 0.00 C ATOM 254 C ALA A 21 -4.167 -0.075 -1.549 1.00 0.00 C ATOM 255 O ALA A 21 -3.694 0.206 -0.448 1.00 0.00 O ATOM 256 CB ALA A 21 -4.240 -2.494 -2.182 1.00 0.00 C ATOM 0 H ALA A 21 -1.880 -1.436 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.665 -0.877 -3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.305 -2.385 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.818 -3.248 -2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.099 -2.804 -1.147 1.00 0.00 H new ATOM 262 N PHE A 22 -5.235 0.535 -2.054 1.00 0.00 N ATOM 263 CA PHE A 22 -5.926 1.593 -1.328 1.00 0.00 C ATOM 264 C PHE A 22 -7.414 1.603 -1.667 1.00 0.00 C ATOM 265 O PHE A 22 -7.858 0.917 -2.587 1.00 0.00 O ATOM 266 CB PHE A 22 -5.307 2.954 -1.657 1.00 0.00 C ATOM 267 CG PHE A 22 -3.908 3.117 -1.137 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.680 3.636 0.128 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.819 2.753 -1.913 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.393 3.787 0.609 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.530 2.901 -1.437 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.317 3.420 -0.175 1.00 0.00 C ATOM 0 H PHE A 22 -5.640 0.314 -2.964 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.816 1.400 -0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.302 3.090 -2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.935 3.741 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.518 3.926 0.745 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.980 2.349 -2.902 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.229 4.192 1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.690 2.611 -2.051 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.310 3.539 0.198 1.00 0.00 H new ATOM 282 N THR A 23 -8.180 2.388 -0.915 1.00 0.00 N ATOM 283 CA THR A 23 -9.618 2.487 -1.133 1.00 0.00 C ATOM 284 C THR A 23 -10.005 3.876 -1.627 1.00 0.00 C ATOM 285 O THR A 23 -10.793 4.015 -2.563 1.00 0.00 O ATOM 286 CB THR A 23 -10.404 2.175 0.154 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.906 2.969 1.237 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.297 0.700 0.510 1.00 0.00 C ATOM 0 H THR A 23 -7.828 2.964 -0.150 1.00 0.00 H new ATOM 0 HA THR A 23 -9.874 1.750 -1.894 1.00 0.00 H new ATOM 0 HB THR A 23 -11.453 2.415 -0.020 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.412 2.766 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.860 0.504 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.704 0.099 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.250 0.438 0.666 1.00 0.00 H new ATOM 296 N ILE A 24 -9.445 4.901 -0.994 1.00 0.00 N ATOM 297 CA ILE A 24 -9.730 6.280 -1.372 1.00 0.00 C ATOM 298 C ILE A 24 -8.715 6.793 -2.387 1.00 0.00 C ATOM 299 O ILE A 24 -7.515 6.830 -2.116 1.00 0.00 O ATOM 300 CB ILE A 24 -9.729 7.211 -0.145 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.427 6.535 1.037 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.406 8.531 -0.482 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.142 7.198 2.366 1.00 0.00 C ATOM 0 H ILE A 24 -8.791 4.803 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.723 6.286 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.696 7.416 0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.503 6.537 0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.114 5.492 1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.398 9.178 0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.870 9.017 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.436 8.345 -0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.669 6.666 3.158 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.070 7.173 2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.481 8.233 2.336 1.00 0.00 H new ATOM 315 N ARG A 25 -9.205 7.191 -3.557 1.00 0.00 N ATOM 316 CA ARG A 25 -8.341 7.703 -4.613 1.00 0.00 C ATOM 317 C ARG A 25 -7.255 8.606 -4.036 1.00 0.00 C ATOM 318 O ARG A 25 -6.098 8.548 -4.455 1.00 0.00 O ATOM 319 CB ARG A 25 -9.165 8.474 -5.646 1.00 0.00 C ATOM 320 CG ARG A 25 -8.332 9.059 -6.775 1.00 0.00 C ATOM 321 CD ARG A 25 -7.928 7.991 -7.780 1.00 0.00 C ATOM 322 NE ARG A 25 -9.023 7.650 -8.685 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.505 8.482 -9.601 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.993 9.698 -9.734 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.503 8.098 -10.388 1.00 0.00 N ATOM 0 H ARG A 25 -10.196 7.168 -3.797 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.862 6.854 -5.101 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.918 7.808 -6.068 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.699 9.281 -5.144 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.900 9.840 -7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.439 9.530 -6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.075 8.343 -8.360 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.605 7.096 -7.248 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.440 6.722 -8.609 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.226 9.997 -9.132 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.366 10.334 -10.439 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.900 7.164 -10.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.873 8.737 -11.091 1.00 0.00 H new ATOM 339 N SER A 26 -7.635 9.440 -3.073 1.00 0.00 N ATOM 340 CA SER A 26 -6.695 10.359 -2.442 1.00 0.00 C ATOM 341 C SER A 26 -5.672 9.598 -1.603 1.00 0.00 C ATOM 342 O SER A 26 -4.466 9.785 -1.755 1.00 0.00 O ATOM 343 CB SER A 26 -7.443 11.365 -1.566 1.00 0.00 C ATOM 344 OG SER A 26 -6.685 12.550 -1.390 1.00 0.00 O ATOM 0 H SER A 26 -8.588 9.498 -2.713 1.00 0.00 H new ATOM 0 HA SER A 26 -6.166 10.896 -3.229 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.402 11.608 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.657 10.918 -0.595 1.00 0.00 H new ATOM 0 HG SER A 26 -7.185 13.178 -0.828 1.00 0.00 H new ATOM 350 N ASN A 27 -6.165 8.739 -0.717 1.00 0.00 N ATOM 351 CA ASN A 27 -5.296 7.950 0.148 1.00 0.00 C ATOM 352 C ASN A 27 -4.113 7.390 -0.636 1.00 0.00 C ATOM 353 O ASN A 27 -3.007 7.263 -0.107 1.00 0.00 O ATOM 354 CB ASN A 27 -6.083 6.806 0.791 1.00 0.00 C ATOM 355 CG ASN A 27 -6.713 7.208 2.111 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.499 8.153 2.174 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.368 6.490 3.173 1.00 0.00 N ATOM 0 H ASN A 27 -7.162 8.572 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.914 8.604 0.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.863 6.475 0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.419 5.957 0.952 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.758 6.713 4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.712 5.715 3.074 1.00 0.00 H new ATOM 364 N LEU A 28 -4.351 7.057 -1.899 1.00 0.00 N ATOM 365 CA LEU A 28 -3.306 6.511 -2.758 1.00 0.00 C ATOM 366 C LEU A 28 -2.326 7.600 -3.182 1.00 0.00 C ATOM 367 O LEU A 28 -1.110 7.424 -3.093 1.00 0.00 O ATOM 368 CB LEU A 28 -3.924 5.855 -3.994 1.00 0.00 C ATOM 369 CG LEU A 28 -2.997 5.686 -5.198 1.00 0.00 C ATOM 370 CD1 LEU A 28 -2.028 4.537 -4.970 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.807 5.460 -6.466 1.00 0.00 C ATOM 0 H LEU A 28 -5.260 7.156 -2.352 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.760 5.758 -2.190 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.300 4.872 -3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.784 6.448 -4.304 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.419 6.602 -5.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.377 4.433 -5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.424 4.740 -4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.587 3.613 -4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.131 5.342 -7.313 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.412 4.560 -6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.459 6.316 -6.639 1.00 0.00 H new ATOM 383 N ILE A 29 -2.863 8.725 -3.642 1.00 0.00 N ATOM 384 CA ILE A 29 -2.036 9.843 -4.077 1.00 0.00 C ATOM 385 C ILE A 29 -0.975 10.181 -3.035 1.00 0.00 C ATOM 386 O ILE A 29 0.214 10.255 -3.344 1.00 0.00 O ATOM 387 CB ILE A 29 -2.886 11.098 -4.354 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.831 10.851 -5.531 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.988 12.295 -4.630 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.038 11.763 -5.539 1.00 0.00 C ATOM 0 H ILE A 29 -3.867 8.886 -3.723 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.548 9.533 -5.001 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.486 11.315 -3.470 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.280 10.983 -6.462 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.169 9.815 -5.504 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.603 13.174 -4.824 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.353 12.480 -3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.365 12.089 -5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.663 11.531 -6.401 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.612 11.615 -4.624 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.710 12.801 -5.597 1.00 0.00 H new ATOM 402 N LYS A 30 -1.414 10.383 -1.797 1.00 0.00 N ATOM 403 CA LYS A 30 -0.503 10.710 -0.706 1.00 0.00 C ATOM 404 C LYS A 30 0.696 9.768 -0.698 1.00 0.00 C ATOM 405 O LYS A 30 1.841 10.205 -0.580 1.00 0.00 O ATOM 406 CB LYS A 30 -1.234 10.634 0.636 1.00 0.00 C ATOM 407 CG LYS A 30 -2.418 11.580 0.738 1.00 0.00 C ATOM 408 CD LYS A 30 -1.967 13.019 0.922 1.00 0.00 C ATOM 409 CE LYS A 30 -1.381 13.247 2.308 1.00 0.00 C ATOM 410 NZ LYS A 30 -1.577 14.649 2.769 1.00 0.00 N ATOM 0 H LYS A 30 -2.395 10.326 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.142 11.727 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.581 9.613 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.530 10.859 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.027 11.501 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.049 11.285 1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.223 13.268 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.813 13.689 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.848 12.563 3.017 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.316 13.014 2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.164 14.764 3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.110 15.301 2.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.594 14.863 2.806 1.00 0.00 H new ATOM 424 N HIS A 31 0.426 8.472 -0.825 1.00 0.00 N ATOM 425 CA HIS A 31 1.484 7.468 -0.835 1.00 0.00 C ATOM 426 C HIS A 31 2.497 7.756 -1.939 1.00 0.00 C ATOM 427 O HIS A 31 3.694 7.869 -1.681 1.00 0.00 O ATOM 428 CB HIS A 31 0.889 6.072 -1.023 1.00 0.00 C ATOM 429 CG HIS A 31 1.876 5.064 -1.525 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.009 4.706 -0.825 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.895 4.334 -2.665 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.682 3.801 -1.513 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.027 3.558 -2.634 1.00 0.00 N ATOM 0 H HIS A 31 -0.516 8.093 -0.922 1.00 0.00 H new ATOM 0 HA HIS A 31 1.999 7.509 0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.482 5.728 -0.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.056 6.132 -1.723 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.284 5.081 0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.157 4.358 -3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.610 3.339 -1.210 1.00 0.00 H new ATOM 441 N GLN A 32 2.007 7.873 -3.169 1.00 0.00 N ATOM 442 CA GLN A 32 2.870 8.146 -4.312 1.00 0.00 C ATOM 443 C GLN A 32 3.981 9.120 -3.935 1.00 0.00 C ATOM 444 O GLN A 32 5.062 9.103 -4.523 1.00 0.00 O ATOM 445 CB GLN A 32 2.050 8.713 -5.473 1.00 0.00 C ATOM 446 CG GLN A 32 1.055 7.723 -6.056 1.00 0.00 C ATOM 447 CD GLN A 32 0.321 8.275 -7.262 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.714 9.295 -7.829 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.751 7.602 -7.662 1.00 0.00 N ATOM 0 H GLN A 32 1.017 7.783 -3.399 1.00 0.00 H new ATOM 0 HA GLN A 32 3.326 7.206 -4.624 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.512 9.596 -5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.729 9.040 -6.261 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.580 6.811 -6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.331 7.447 -5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.041 6.761 -7.163 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.285 7.926 -8.469 1.00 0.00 H new ATOM 458 N LYS A 33 3.707 9.969 -2.950 1.00 0.00 N ATOM 459 CA LYS A 33 4.683 10.951 -2.493 1.00 0.00 C ATOM 460 C LYS A 33 5.965 10.267 -2.026 1.00 0.00 C ATOM 461 O LYS A 33 7.066 10.664 -2.409 1.00 0.00 O ATOM 462 CB LYS A 33 4.098 11.791 -1.356 1.00 0.00 C ATOM 463 CG LYS A 33 2.856 12.571 -1.753 1.00 0.00 C ATOM 464 CD LYS A 33 3.208 13.792 -2.587 1.00 0.00 C ATOM 465 CE LYS A 33 1.974 14.620 -2.911 1.00 0.00 C ATOM 466 NZ LYS A 33 1.248 14.091 -4.099 1.00 0.00 N ATOM 0 H LYS A 33 2.817 9.997 -2.453 1.00 0.00 H new ATOM 0 HA LYS A 33 4.925 11.604 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.854 11.136 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.857 12.489 -1.003 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.184 11.925 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.319 12.883 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.929 14.407 -2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.688 13.475 -3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.305 14.628 -2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.268 15.653 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.413 14.682 -4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.878 14.107 -4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.945 13.113 -3.914 1.00 0.00 H new ATOM 480 N ILE A 34 5.813 9.239 -1.198 1.00 0.00 N ATOM 481 CA ILE A 34 6.959 8.500 -0.682 1.00 0.00 C ATOM 482 C ILE A 34 7.793 7.916 -1.817 1.00 0.00 C ATOM 483 O ILE A 34 8.912 7.448 -1.603 1.00 0.00 O ATOM 484 CB ILE A 34 6.517 7.359 0.254 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.937 6.199 -0.557 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.499 7.867 1.264 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.973 5.181 -0.980 1.00 0.00 C ATOM 0 H ILE A 34 4.909 8.899 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 34 7.564 9.210 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 34 7.390 6.997 0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.170 5.700 0.035 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.446 6.597 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.196 7.049 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.944 8.663 1.861 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.626 8.253 0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.491 4.387 -1.551 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.728 5.666 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.447 4.755 -0.096 1.00 0.00 H new ATOM 499 N HIS A 35 7.242 7.949 -3.026 1.00 0.00 N ATOM 500 CA HIS A 35 7.937 7.425 -4.197 1.00 0.00 C ATOM 501 C HIS A 35 8.594 8.552 -4.988 1.00 0.00 C ATOM 502 O HIS A 35 9.039 8.354 -6.119 1.00 0.00 O ATOM 503 CB HIS A 35 6.964 6.657 -5.093 1.00 0.00 C ATOM 504 CG HIS A 35 6.650 5.280 -4.593 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.621 4.364 -4.250 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.463 4.666 -4.379 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.046 3.245 -3.847 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.736 3.402 -3.916 1.00 0.00 N ATOM 0 H HIS A 35 6.317 8.333 -3.221 1.00 0.00 H new ATOM 0 HA HIS A 35 8.716 6.745 -3.852 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.037 7.224 -5.179 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.386 6.583 -6.095 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.484 5.091 -4.542 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.559 2.354 -3.517 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.041 2.699 -3.666 1.00 0.00 H new ATOM 516 N THR A 36 8.650 9.736 -4.387 1.00 0.00 N ATOM 517 CA THR A 36 9.250 10.895 -5.036 1.00 0.00 C ATOM 518 C THR A 36 10.401 11.454 -4.207 1.00 0.00 C ATOM 519 O THR A 36 10.233 12.422 -3.465 1.00 0.00 O ATOM 520 CB THR A 36 8.212 12.009 -5.268 1.00 0.00 C ATOM 521 OG1 THR A 36 7.078 11.483 -5.968 1.00 0.00 O ATOM 522 CG2 THR A 36 8.818 13.156 -6.063 1.00 0.00 C ATOM 0 H THR A 36 8.287 9.918 -3.451 1.00 0.00 H new ATOM 0 HA THR A 36 9.630 10.556 -6.000 1.00 0.00 H new ATOM 0 HB THR A 36 7.895 12.389 -4.297 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.422 12.197 -6.110 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.066 13.931 -6.214 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.663 13.572 -5.515 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.159 12.788 -7.030 1.00 0.00 H new