USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 100:sc= -0.342 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.0491 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -132:sc= 0.19 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.44 X(o=-6.9,f=-6.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.26! K(o=-6.9!,f=-7.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -3.13! C(o=-3.1!,f=-3.7!) USER MOD Single : A 30 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.754) USER MOD Single : A 32 GLN : amide:sc= -0.0363 K(o=-0.036,f=-1.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -66:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -10.132 -0.907 -6.001 1.00 0.00 N ATOM 125 CA PRO A 12 -10.152 -0.240 -7.306 1.00 0.00 C ATOM 126 C PRO A 12 -8.885 0.569 -7.564 1.00 0.00 C ATOM 127 O PRO A 12 -8.690 1.104 -8.655 1.00 0.00 O ATOM 128 CB PRO A 12 -11.368 0.686 -7.213 1.00 0.00 C ATOM 129 CG PRO A 12 -11.537 0.943 -5.755 1.00 0.00 C ATOM 130 CD PRO A 12 -11.097 -0.315 -5.059 1.00 0.00 C ATOM 0 HA PRO A 12 -10.205 -0.954 -8.127 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.203 1.613 -7.762 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.256 0.218 -7.638 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.937 1.795 -5.437 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.575 1.178 -5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.637 -0.101 -4.094 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.936 -0.984 -4.870 1.00 0.00 H new ATOM 138 N TYR A 13 -8.028 0.654 -6.553 1.00 0.00 N ATOM 139 CA TYR A 13 -6.780 1.399 -6.670 1.00 0.00 C ATOM 140 C TYR A 13 -5.599 0.565 -6.183 1.00 0.00 C ATOM 141 O TYR A 13 -5.653 -0.043 -5.114 1.00 0.00 O ATOM 142 CB TYR A 13 -6.862 2.701 -5.870 1.00 0.00 C ATOM 143 CG TYR A 13 -8.173 3.435 -6.041 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.490 4.061 -7.240 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.096 3.501 -5.004 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.687 4.733 -7.401 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.295 4.169 -5.156 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.585 4.784 -6.356 1.00 0.00 C ATOM 149 OH TYR A 13 -11.779 5.452 -6.512 1.00 0.00 O ATOM 0 H TYR A 13 -8.174 0.216 -5.643 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.625 1.635 -7.723 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.715 2.478 -4.813 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.046 3.356 -6.174 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.789 4.022 -8.061 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.872 3.021 -4.063 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.917 5.215 -8.340 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.001 4.210 -4.340 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.298 5.393 -5.683 1.00 0.00 H new ATOM 159 N ILE A 14 -4.533 0.541 -6.976 1.00 0.00 N ATOM 160 CA ILE A 14 -3.339 -0.217 -6.627 1.00 0.00 C ATOM 161 C ILE A 14 -2.075 0.514 -7.070 1.00 0.00 C ATOM 162 O ILE A 14 -1.784 0.606 -8.263 1.00 0.00 O ATOM 163 CB ILE A 14 -3.356 -1.620 -7.262 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.532 -2.434 -6.720 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.041 -2.338 -6.997 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.833 -2.175 -7.447 1.00 0.00 C ATOM 0 H ILE A 14 -4.472 1.038 -7.865 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.336 -0.319 -5.542 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.478 -1.513 -8.340 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.292 -3.495 -6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.665 -2.206 -5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.069 -3.328 -7.452 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.220 -1.764 -7.427 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.891 -2.437 -5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.622 -2.786 -7.009 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.097 -1.121 -7.356 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.718 -2.431 -8.500 1.00 0.00 H new ATOM 178 N CYS A 15 -1.327 1.030 -6.101 1.00 0.00 N ATOM 179 CA CYS A 15 -0.093 1.751 -6.389 1.00 0.00 C ATOM 180 C CYS A 15 0.866 0.886 -7.202 1.00 0.00 C ATOM 181 O CYS A 15 1.383 -0.116 -6.710 1.00 0.00 O ATOM 182 CB CYS A 15 0.580 2.193 -5.088 1.00 0.00 C ATOM 183 SG CYS A 15 2.026 3.275 -5.329 1.00 0.00 S ATOM 0 H CYS A 15 -1.554 0.962 -5.109 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.346 2.633 -6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.152 2.715 -4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.891 1.308 -4.533 1.00 0.00 H new ATOM 0 HG CYS A 15 1.679 4.513 -5.135 1.00 0.00 H new ATOM 188 N ALA A 16 1.098 1.282 -8.449 1.00 0.00 N ATOM 189 CA ALA A 16 1.996 0.545 -9.330 1.00 0.00 C ATOM 190 C ALA A 16 3.453 0.770 -8.941 1.00 0.00 C ATOM 191 O ALA A 16 4.267 -0.151 -8.993 1.00 0.00 O ATOM 192 CB ALA A 16 1.765 0.950 -10.778 1.00 0.00 C ATOM 0 H ALA A 16 0.677 2.109 -8.872 1.00 0.00 H new ATOM 0 HA ALA A 16 1.779 -0.518 -9.223 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.442 0.392 -11.424 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.734 0.731 -11.057 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.953 2.018 -10.892 1.00 0.00 H new ATOM 198 N GLU A 17 3.774 2.000 -8.553 1.00 0.00 N ATOM 199 CA GLU A 17 5.134 2.345 -8.158 1.00 0.00 C ATOM 200 C GLU A 17 5.766 1.219 -7.344 1.00 0.00 C ATOM 201 O GLU A 17 6.859 0.747 -7.659 1.00 0.00 O ATOM 202 CB GLU A 17 5.140 3.641 -7.345 1.00 0.00 C ATOM 203 CG GLU A 17 4.956 4.890 -8.191 1.00 0.00 C ATOM 204 CD GLU A 17 6.243 5.340 -8.855 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.019 4.466 -9.296 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.475 6.564 -8.934 1.00 0.00 O ATOM 0 H GLU A 17 3.111 2.774 -8.504 1.00 0.00 H new ATOM 0 HA GLU A 17 5.722 2.490 -9.064 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.346 3.597 -6.600 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.082 3.715 -6.802 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.204 4.698 -8.957 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.574 5.696 -7.564 1.00 0.00 H new ATOM 213 N CYS A 18 5.071 0.794 -6.295 1.00 0.00 N ATOM 214 CA CYS A 18 5.563 -0.276 -5.434 1.00 0.00 C ATOM 215 C CYS A 18 4.701 -1.527 -5.575 1.00 0.00 C ATOM 216 O CYS A 18 5.216 -2.638 -5.693 1.00 0.00 O ATOM 217 CB CYS A 18 5.579 0.183 -3.974 1.00 0.00 C ATOM 218 SG CYS A 18 3.954 0.710 -3.342 1.00 0.00 S ATOM 0 H CYS A 18 4.165 1.174 -6.020 1.00 0.00 H new ATOM 0 HA CYS A 18 6.579 -0.519 -5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.952 -0.631 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.282 1.010 -3.872 1.00 0.00 H new ATOM 0 HG CYS A 18 3.449 1.607 -4.136 1.00 0.00 H new ATOM 223 N GLY A 19 3.385 -1.338 -5.563 1.00 0.00 N ATOM 224 CA GLY A 19 2.473 -2.459 -5.691 1.00 0.00 C ATOM 225 C GLY A 19 1.616 -2.653 -4.456 1.00 0.00 C ATOM 226 O GLY A 19 1.487 -3.767 -3.947 1.00 0.00 O ATOM 0 H GLY A 19 2.934 -0.428 -5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.828 -2.302 -6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.044 -3.368 -5.880 1.00 0.00 H new ATOM 230 N LYS A 20 1.027 -1.565 -3.969 1.00 0.00 N ATOM 231 CA LYS A 20 0.177 -1.619 -2.786 1.00 0.00 C ATOM 232 C LYS A 20 -1.264 -1.262 -3.134 1.00 0.00 C ATOM 233 O LYS A 20 -1.521 -0.566 -4.116 1.00 0.00 O ATOM 234 CB LYS A 20 0.704 -0.665 -1.711 1.00 0.00 C ATOM 235 CG LYS A 20 0.364 -1.097 -0.295 1.00 0.00 C ATOM 236 CD LYS A 20 0.913 -0.122 0.733 1.00 0.00 C ATOM 237 CE LYS A 20 -0.087 0.980 1.046 1.00 0.00 C ATOM 238 NZ LYS A 20 0.529 2.078 1.841 1.00 0.00 N ATOM 0 H LYS A 20 1.123 -0.635 -4.376 1.00 0.00 H new ATOM 0 HA LYS A 20 0.197 -2.639 -2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.787 -0.585 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.294 0.329 -1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.718 -1.171 -0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.772 -2.091 -0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.163 -0.659 1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.837 0.319 0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.485 1.385 0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.929 0.561 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.086 2.310 2.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.460 1.773 2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.644 2.919 1.240 1.00 0.00 H new ATOM 252 N ALA A 21 -2.201 -1.742 -2.323 1.00 0.00 N ATOM 253 CA ALA A 21 -3.615 -1.471 -2.544 1.00 0.00 C ATOM 254 C ALA A 21 -4.093 -0.310 -1.678 1.00 0.00 C ATOM 255 O ALA A 21 -3.580 -0.087 -0.582 1.00 0.00 O ATOM 256 CB ALA A 21 -4.442 -2.716 -2.263 1.00 0.00 C ATOM 0 H ALA A 21 -2.005 -2.321 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.746 -1.190 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.497 -2.498 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.126 -3.520 -2.928 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.297 -3.023 -1.227 1.00 0.00 H new ATOM 262 N PHE A 22 -5.080 0.428 -2.178 1.00 0.00 N ATOM 263 CA PHE A 22 -5.626 1.568 -1.450 1.00 0.00 C ATOM 264 C PHE A 22 -7.144 1.627 -1.592 1.00 0.00 C ATOM 265 O PHE A 22 -7.714 1.065 -2.529 1.00 0.00 O ATOM 266 CB PHE A 22 -5.003 2.870 -1.958 1.00 0.00 C ATOM 267 CG PHE A 22 -3.503 2.882 -1.895 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.757 2.007 -2.668 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.838 3.768 -1.063 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.376 2.015 -2.611 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.457 3.781 -1.002 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.725 2.904 -1.778 1.00 0.00 C ATOM 0 H PHE A 22 -5.517 0.257 -3.083 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.382 1.445 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.317 3.035 -2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.390 3.702 -1.370 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.260 1.311 -3.323 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.405 4.457 -0.455 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.806 1.327 -3.217 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.951 4.476 -0.348 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.354 2.913 -1.734 1.00 0.00 H new ATOM 282 N THR A 23 -7.794 2.311 -0.656 1.00 0.00 N ATOM 283 CA THR A 23 -9.245 2.443 -0.675 1.00 0.00 C ATOM 284 C THR A 23 -9.667 3.798 -1.230 1.00 0.00 C ATOM 285 O THR A 23 -10.470 3.876 -2.161 1.00 0.00 O ATOM 286 CB THR A 23 -9.843 2.269 0.734 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.250 3.209 1.637 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.620 0.855 1.246 1.00 0.00 C ATOM 0 H THR A 23 -7.338 2.782 0.125 1.00 0.00 H new ATOM 0 HA THR A 23 -9.626 1.654 -1.323 1.00 0.00 H new ATOM 0 HB THR A 23 -10.916 2.451 0.674 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.637 3.093 2.530 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.051 0.757 2.242 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.098 0.144 0.572 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.551 0.649 1.291 1.00 0.00 H new ATOM 296 N ILE A 24 -9.121 4.864 -0.655 1.00 0.00 N ATOM 297 CA ILE A 24 -9.440 6.217 -1.094 1.00 0.00 C ATOM 298 C ILE A 24 -8.535 6.649 -2.243 1.00 0.00 C ATOM 299 O ILE A 24 -7.311 6.657 -2.114 1.00 0.00 O ATOM 300 CB ILE A 24 -9.306 7.229 0.058 1.00 0.00 C ATOM 301 CG1 ILE A 24 -9.990 6.694 1.318 1.00 0.00 C ATOM 302 CG2 ILE A 24 -9.900 8.571 -0.344 1.00 0.00 C ATOM 303 CD1 ILE A 24 -9.573 7.412 2.583 1.00 0.00 C ATOM 0 H ILE A 24 -8.455 4.817 0.116 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.475 6.202 -1.435 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.247 7.372 0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.070 6.781 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.765 5.633 1.421 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.798 9.276 0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.373 8.955 -1.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.956 8.444 -0.584 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.097 6.981 3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.498 7.304 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.823 8.470 2.500 1.00 0.00 H new ATOM 315 N ARG A 25 -9.146 7.010 -3.367 1.00 0.00 N ATOM 316 CA ARG A 25 -8.396 7.444 -4.539 1.00 0.00 C ATOM 317 C ARG A 25 -7.284 8.411 -4.145 1.00 0.00 C ATOM 318 O ARG A 25 -6.197 8.392 -4.723 1.00 0.00 O ATOM 319 CB ARG A 25 -9.331 8.110 -5.551 1.00 0.00 C ATOM 320 CG ARG A 25 -8.617 8.635 -6.786 1.00 0.00 C ATOM 321 CD ARG A 25 -9.576 8.809 -7.952 1.00 0.00 C ATOM 322 NE ARG A 25 -10.311 10.069 -7.874 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.828 11.229 -8.302 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.616 11.290 -8.837 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.557 12.333 -8.197 1.00 0.00 N ATOM 0 H ARG A 25 -10.159 7.010 -3.490 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.944 6.564 -4.997 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.091 7.391 -5.859 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.851 8.935 -5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.145 9.590 -6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.821 7.946 -7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.019 8.772 -8.888 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.282 7.978 -7.968 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.247 10.057 -7.468 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.052 10.444 -8.921 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.248 12.183 -9.165 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.490 12.291 -7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.184 13.224 -8.526 1.00 0.00 H new ATOM 339 N SER A 26 -7.563 9.256 -3.157 1.00 0.00 N ATOM 340 CA SER A 26 -6.588 10.234 -2.689 1.00 0.00 C ATOM 341 C SER A 26 -5.472 9.553 -1.902 1.00 0.00 C ATOM 342 O SER A 26 -4.295 9.684 -2.235 1.00 0.00 O ATOM 343 CB SER A 26 -7.271 11.289 -1.817 1.00 0.00 C ATOM 344 OG SER A 26 -6.506 12.481 -1.766 1.00 0.00 O ATOM 0 H SER A 26 -8.456 9.283 -2.665 1.00 0.00 H new ATOM 0 HA SER A 26 -6.151 10.721 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.263 11.506 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.409 10.898 -0.809 1.00 0.00 H new ATOM 0 HG SER A 26 -6.964 13.140 -1.204 1.00 0.00 H new ATOM 350 N ASN A 27 -5.852 8.827 -0.856 1.00 0.00 N ATOM 351 CA ASN A 27 -4.884 8.126 -0.020 1.00 0.00 C ATOM 352 C ASN A 27 -3.757 7.541 -0.867 1.00 0.00 C ATOM 353 O ASN A 27 -2.605 7.486 -0.434 1.00 0.00 O ATOM 354 CB ASN A 27 -5.573 7.012 0.770 1.00 0.00 C ATOM 355 CG ASN A 27 -6.224 7.522 2.041 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.626 8.683 2.123 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.329 6.655 3.041 1.00 0.00 N ATOM 0 H ASN A 27 -6.823 8.709 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.455 8.846 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.329 6.539 0.143 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.842 6.244 1.022 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.757 6.941 3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.982 5.702 2.929 1.00 0.00 H new ATOM 364 N LEU A 28 -4.097 7.107 -2.075 1.00 0.00 N ATOM 365 CA LEU A 28 -3.114 6.526 -2.984 1.00 0.00 C ATOM 366 C LEU A 28 -2.209 7.606 -3.569 1.00 0.00 C ATOM 367 O LEU A 28 -0.986 7.465 -3.581 1.00 0.00 O ATOM 368 CB LEU A 28 -3.817 5.768 -4.111 1.00 0.00 C ATOM 369 CG LEU A 28 -2.948 5.391 -5.311 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.859 4.414 -4.894 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.801 4.798 -6.423 1.00 0.00 C ATOM 0 H LEU A 28 -5.045 7.146 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.498 5.829 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.244 4.855 -3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.649 6.376 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.472 6.296 -5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.250 4.156 -5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.230 4.874 -4.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.316 3.511 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.165 4.536 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.305 3.904 -6.057 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.544 5.529 -6.741 1.00 0.00 H new ATOM 383 N ILE A 29 -2.819 8.684 -4.051 1.00 0.00 N ATOM 384 CA ILE A 29 -2.068 9.789 -4.635 1.00 0.00 C ATOM 385 C ILE A 29 -1.067 10.360 -3.637 1.00 0.00 C ATOM 386 O ILE A 29 0.111 10.530 -3.951 1.00 0.00 O ATOM 387 CB ILE A 29 -3.004 10.916 -5.109 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.008 10.380 -6.131 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.196 12.060 -5.703 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.180 11.306 -6.371 1.00 0.00 C ATOM 0 H ILE A 29 -3.830 8.816 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.531 9.388 -5.495 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.557 11.294 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.494 10.206 -7.076 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.382 9.415 -5.789 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.871 12.849 -6.034 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.517 12.456 -4.948 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.620 11.695 -6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.850 10.861 -7.107 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.719 11.461 -5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.817 12.264 -6.743 1.00 0.00 H new ATOM 402 N LYS A 30 -1.543 10.655 -2.432 1.00 0.00 N ATOM 403 CA LYS A 30 -0.690 11.204 -1.385 1.00 0.00 C ATOM 404 C LYS A 30 0.370 10.194 -0.960 1.00 0.00 C ATOM 405 O LYS A 30 1.455 10.568 -0.514 1.00 0.00 O ATOM 406 CB LYS A 30 -1.533 11.614 -0.175 1.00 0.00 C ATOM 407 CG LYS A 30 -2.313 10.465 0.440 1.00 0.00 C ATOM 408 CD LYS A 30 -2.887 10.843 1.795 1.00 0.00 C ATOM 409 CE LYS A 30 -4.156 11.670 1.652 1.00 0.00 C ATOM 410 NZ LYS A 30 -3.863 13.128 1.579 1.00 0.00 N ATOM 0 H LYS A 30 -2.516 10.523 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.187 12.084 -1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.879 12.045 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.231 12.395 -0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.122 10.173 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.661 9.598 0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.103 9.939 2.365 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.146 11.407 2.361 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.691 11.362 0.754 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.814 11.474 2.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.375 13.623 2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.841 13.283 1.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.168 13.498 0.656 1.00 0.00 H new ATOM 424 N HIS A 31 0.051 8.911 -1.104 1.00 0.00 N ATOM 425 CA HIS A 31 0.978 7.847 -0.737 1.00 0.00 C ATOM 426 C HIS A 31 2.207 7.862 -1.640 1.00 0.00 C ATOM 427 O HIS A 31 3.340 7.815 -1.161 1.00 0.00 O ATOM 428 CB HIS A 31 0.285 6.486 -0.823 1.00 0.00 C ATOM 429 CG HIS A 31 1.230 5.346 -1.043 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.702 4.551 -0.019 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.790 4.866 -2.178 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.512 3.634 -0.515 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.582 3.802 -1.823 1.00 0.00 N ATOM 0 H HIS A 31 -0.842 8.584 -1.472 1.00 0.00 H new ATOM 0 HA HIS A 31 1.301 8.018 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.273 6.313 0.097 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.441 6.508 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.641 5.249 -3.177 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.030 2.875 0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.135 3.234 -2.465 1.00 0.00 H new ATOM 441 N GLN A 32 1.975 7.927 -2.947 1.00 0.00 N ATOM 442 CA GLN A 32 3.065 7.947 -3.916 1.00 0.00 C ATOM 443 C GLN A 32 4.179 8.885 -3.463 1.00 0.00 C ATOM 444 O GLN A 32 5.328 8.751 -3.885 1.00 0.00 O ATOM 445 CB GLN A 32 2.547 8.378 -5.289 1.00 0.00 C ATOM 446 CG GLN A 32 1.962 7.236 -6.105 1.00 0.00 C ATOM 447 CD GLN A 32 1.862 7.564 -7.581 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.368 8.591 -8.036 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.208 6.692 -8.339 1.00 0.00 N ATOM 0 H GLN A 32 1.043 7.967 -3.359 1.00 0.00 H new ATOM 0 HA GLN A 32 3.471 6.938 -3.989 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.785 9.146 -5.156 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.364 8.833 -5.850 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.581 6.348 -5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.971 6.992 -5.723 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.805 5.854 -7.920 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.109 6.860 -9.340 1.00 0.00 H new ATOM 458 N LYS A 33 3.832 9.835 -2.601 1.00 0.00 N ATOM 459 CA LYS A 33 4.803 10.795 -2.089 1.00 0.00 C ATOM 460 C LYS A 33 6.033 10.083 -1.536 1.00 0.00 C ATOM 461 O LYS A 33 7.163 10.526 -1.743 1.00 0.00 O ATOM 462 CB LYS A 33 4.168 11.661 -0.999 1.00 0.00 C ATOM 463 CG LYS A 33 3.175 12.680 -1.532 1.00 0.00 C ATOM 464 CD LYS A 33 2.634 13.565 -0.422 1.00 0.00 C ATOM 465 CE LYS A 33 3.577 14.720 -0.120 1.00 0.00 C ATOM 466 NZ LYS A 33 3.006 15.653 0.891 1.00 0.00 N ATOM 0 H LYS A 33 2.885 9.961 -2.242 1.00 0.00 H new ATOM 0 HA LYS A 33 5.116 11.433 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.662 11.014 -0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.956 12.184 -0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.658 13.298 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.349 12.163 -2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.658 13.956 -0.710 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.485 12.970 0.479 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.527 14.328 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.789 15.266 -1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.679 16.426 1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.112 16.047 0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.828 15.138 1.777 1.00 0.00 H new ATOM 480 N ILE A 34 5.805 8.978 -0.833 1.00 0.00 N ATOM 481 CA ILE A 34 6.896 8.205 -0.253 1.00 0.00 C ATOM 482 C ILE A 34 7.901 7.785 -1.321 1.00 0.00 C ATOM 483 O ILE A 34 9.054 7.477 -1.016 1.00 0.00 O ATOM 484 CB ILE A 34 6.373 6.947 0.467 1.00 0.00 C ATOM 485 CG1 ILE A 34 5.790 5.959 -0.546 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.329 7.327 1.506 1.00 0.00 C ATOM 487 CD1 ILE A 34 5.891 4.515 -0.107 1.00 0.00 C ATOM 0 H ILE A 34 4.876 8.599 -0.652 1.00 0.00 H new ATOM 0 HA ILE A 34 7.390 8.851 0.473 1.00 0.00 H new ATOM 0 HB ILE A 34 7.207 6.465 0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.743 6.205 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.308 6.078 -1.498 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.969 6.428 2.006 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.774 7.997 2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.494 7.829 1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.459 3.871 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.939 4.252 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.349 4.380 0.829 1.00 0.00 H new ATOM 499 N HIS A 35 7.457 7.777 -2.573 1.00 0.00 N ATOM 500 CA HIS A 35 8.318 7.397 -3.687 1.00 0.00 C ATOM 501 C HIS A 35 9.143 8.588 -4.167 1.00 0.00 C ATOM 502 O HIS A 35 10.310 8.443 -4.530 1.00 0.00 O ATOM 503 CB HIS A 35 7.481 6.844 -4.841 1.00 0.00 C ATOM 504 CG HIS A 35 6.690 5.626 -4.477 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.171 4.637 -3.644 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.443 5.239 -4.836 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.255 3.695 -3.508 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.197 4.037 -4.221 1.00 0.00 N ATOM 0 H HIS A 35 6.506 8.029 -2.842 1.00 0.00 H new ATOM 0 HA HIS A 35 9.000 6.621 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.799 7.620 -5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.141 6.603 -5.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.768 5.776 -5.485 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.354 2.798 -2.915 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.336 3.495 -4.301 1.00 0.00 H new ATOM 516 N THR A 36 8.527 9.767 -4.166 1.00 0.00 N ATOM 517 CA THR A 36 9.203 10.982 -4.602 1.00 0.00 C ATOM 518 C THR A 36 10.480 11.218 -3.804 1.00 0.00 C ATOM 519 O THR A 36 11.453 11.769 -4.318 1.00 0.00 O ATOM 520 CB THR A 36 8.289 12.214 -4.462 1.00 0.00 C ATOM 521 OG1 THR A 36 8.003 12.458 -3.081 1.00 0.00 O ATOM 522 CG2 THR A 36 6.989 12.013 -5.227 1.00 0.00 C ATOM 0 H THR A 36 7.561 9.905 -3.868 1.00 0.00 H new ATOM 0 HA THR A 36 9.456 10.843 -5.653 1.00 0.00 H new ATOM 0 HB THR A 36 8.810 13.075 -4.882 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.466 11.721 -2.723 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.360 12.896 -5.113 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.209 11.857 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.466 11.142 -4.833 1.00 0.00 H new