USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 Single : A 2 THR OG1 : rot -32:sc= 0.773 USER MOD Single : A 13 HIS : no HD1:sc= -0.0815 K(o=-0.082,f=-2.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.6) USER MOD Single : A 25 ASN : amide:sc= -6.24! C(o=-6.2!,f=-9.8!) USER MOD Single : A 29 TYR OH : rot 30:sc= -0.357 USER MOD Single : A 31 ASN : amide:sc= -4.87! C(o=-4.9!,f=-13!) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.346 (180deg=-0.967) USER MOD Single : A 40 ASN : amide:sc= -3.67! C(o=-3.7!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.559 0.213 -5.766 1.00 1.00 N ATOM 14 CA THR A 2 4.647 1.684 -5.618 1.00 1.00 C ATOM 15 C THR A 2 3.281 2.288 -5.313 1.00 1.00 C ATOM 16 O THR A 2 2.264 1.778 -5.741 1.00 1.00 O ATOM 17 CB THR A 2 5.160 2.272 -6.932 1.00 1.00 C ATOM 18 OG1 THR A 2 5.137 1.195 -7.853 1.00 1.00 O ATOM 19 CG2 THR A 2 6.642 2.652 -6.816 1.00 1.00 C ATOM 0 HA THR A 2 5.320 1.915 -4.793 1.00 1.00 H new ATOM 0 HB THR A 2 4.565 3.142 -7.209 1.00 1.00 H new ATOM 0 HG1 THR A 2 5.312 0.355 -7.379 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.986 3.068 -7.763 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.767 3.393 -6.027 1.00 1.00 H new ATOM 0 HG23 THR A 2 7.227 1.764 -6.576 1.00 1.00 H new ATOM 27 N CYS A 3 3.285 3.364 -4.575 1.00 1.00 N ATOM 28 CA CYS A 3 1.997 4.018 -4.229 1.00 1.00 C ATOM 29 C CYS A 3 1.644 5.089 -5.252 1.00 1.00 C ATOM 30 O CYS A 3 1.098 6.119 -4.907 1.00 1.00 O ATOM 31 CB CYS A 3 2.153 4.690 -2.859 1.00 1.00 C ATOM 32 SG CYS A 3 3.005 3.754 -1.570 1.00 1.00 S ATOM 0 H CYS A 3 4.120 3.814 -4.200 1.00 1.00 H new ATOM 0 HA CYS A 3 1.207 3.267 -4.216 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.687 5.629 -3.003 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.158 4.942 -2.491 1.00 1.00 H new ATOM 160 N HIS A 13 -1.295 5.288 1.319 1.00 1.00 N ATOM 161 CA HIS A 13 -1.697 4.719 2.636 1.00 1.00 C ATOM 162 C HIS A 13 -2.614 3.496 2.475 1.00 1.00 C ATOM 163 O HIS A 13 -2.177 2.450 2.035 1.00 1.00 O ATOM 164 CB HIS A 13 -2.440 5.810 3.422 1.00 1.00 C ATOM 165 CG HIS A 13 -1.431 6.845 3.924 1.00 1.00 C ATOM 166 ND1 HIS A 13 -0.185 6.667 3.993 1.00 1.00 N ATOM 167 CD2 HIS A 13 -1.637 8.129 4.397 1.00 1.00 C ATOM 168 CE1 HIS A 13 0.399 7.698 4.460 1.00 1.00 C ATOM 169 NE2 HIS A 13 -0.452 8.677 4.742 1.00 1.00 N ATOM 0 HA HIS A 13 -0.801 4.391 3.163 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.185 6.289 2.787 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.975 5.369 4.263 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -2.597 8.617 4.478 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.466 7.768 4.610 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -0.260 9.604 5.121 1.00 1.00 H new ATOM 178 N SER A 14 -3.863 3.656 2.846 1.00 1.00 N ATOM 179 CA SER A 14 -4.839 2.526 2.735 1.00 1.00 C ATOM 180 C SER A 14 -4.591 1.659 1.505 1.00 1.00 C ATOM 181 O SER A 14 -4.627 0.447 1.591 1.00 1.00 O ATOM 182 CB SER A 14 -6.248 3.124 2.625 1.00 1.00 C ATOM 183 OG SER A 14 -7.105 1.991 2.628 1.00 1.00 O ATOM 0 H SER A 14 -4.248 4.522 3.222 1.00 1.00 H new ATOM 0 HA SER A 14 -4.725 1.895 3.616 1.00 1.00 H new ATOM 0 HB2 SER A 14 -6.465 3.790 3.460 1.00 1.00 H new ATOM 0 HB3 SER A 14 -6.363 3.709 1.712 1.00 1.00 H new ATOM 0 HG SER A 14 -8.037 2.286 2.561 1.00 1.00 H new ATOM 189 N ALA A 15 -4.358 2.293 0.386 1.00 1.00 N ATOM 190 CA ALA A 15 -4.107 1.521 -0.864 1.00 1.00 C ATOM 191 C ALA A 15 -3.275 0.280 -0.594 1.00 1.00 C ATOM 192 O ALA A 15 -3.593 -0.801 -1.048 1.00 1.00 O ATOM 193 CB ALA A 15 -3.313 2.404 -1.828 1.00 1.00 C ATOM 0 H ALA A 15 -4.331 3.308 0.285 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.070 1.223 -1.278 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.120 1.855 -2.749 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -3.887 3.303 -2.055 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -2.366 2.685 -1.368 1.00 1.00 H new ATOM 199 N CYS A 16 -2.218 0.461 0.145 1.00 1.00 N ATOM 200 CA CYS A 16 -1.349 -0.690 0.453 1.00 1.00 C ATOM 201 C CYS A 16 -2.124 -1.800 1.163 1.00 1.00 C ATOM 202 O CYS A 16 -2.111 -2.939 0.740 1.00 1.00 O ATOM 203 CB CYS A 16 -0.210 -0.207 1.370 1.00 1.00 C ATOM 204 SG CYS A 16 1.356 -1.129 1.348 1.00 1.00 S ATOM 0 H CYS A 16 -1.925 1.353 0.544 1.00 1.00 H new ATOM 0 HA CYS A 16 -0.958 -1.094 -0.481 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.009 0.829 1.112 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.583 -0.208 2.394 1.00 1.00 H new ATOM 209 N ALA A 17 -2.801 -1.442 2.217 1.00 1.00 N ATOM 210 CA ALA A 17 -3.577 -2.461 2.973 1.00 1.00 C ATOM 211 C ALA A 17 -4.595 -3.179 2.108 1.00 1.00 C ATOM 212 O ALA A 17 -5.033 -4.263 2.439 1.00 1.00 O ATOM 213 CB ALA A 17 -4.321 -1.758 4.114 1.00 1.00 C ATOM 0 H ALA A 17 -2.850 -0.492 2.586 1.00 1.00 H new ATOM 0 HA ALA A 17 -2.872 -3.205 3.344 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -4.896 -2.491 4.680 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -3.601 -1.274 4.774 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -4.996 -1.008 3.701 1.00 1.00 H new ATOM 219 N ALA A 18 -4.958 -2.582 1.019 1.00 1.00 N ATOM 220 CA ALA A 18 -5.952 -3.242 0.146 1.00 1.00 C ATOM 221 C ALA A 18 -5.305 -4.313 -0.703 1.00 1.00 C ATOM 222 O ALA A 18 -5.610 -5.488 -0.581 1.00 1.00 O ATOM 223 CB ALA A 18 -6.551 -2.181 -0.781 1.00 1.00 C ATOM 0 H ALA A 18 -4.615 -1.677 0.697 1.00 1.00 H new ATOM 0 HA ALA A 18 -6.717 -3.707 0.768 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.289 -2.645 -1.436 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.032 -1.406 -0.184 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -5.759 -1.736 -1.384 1.00 1.00 H new ATOM 229 N HIS A 19 -4.418 -3.899 -1.545 1.00 1.00 N ATOM 230 CA HIS A 19 -3.751 -4.879 -2.404 1.00 1.00 C ATOM 231 C HIS A 19 -2.973 -5.861 -1.552 1.00 1.00 C ATOM 232 O HIS A 19 -2.776 -6.987 -1.941 1.00 1.00 O ATOM 233 CB HIS A 19 -2.796 -4.144 -3.345 1.00 1.00 C ATOM 234 CG HIS A 19 -1.362 -4.520 -3.002 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.719 -5.483 -3.498 1.00 1.00 N ATOM 236 CD2 HIS A 19 -0.494 -3.917 -2.126 1.00 1.00 C ATOM 237 CE1 HIS A 19 0.460 -5.539 -3.016 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.685 -4.574 -2.132 1.00 1.00 N ATOM 0 H HIS A 19 -4.130 -2.929 -1.672 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.494 -5.425 -2.985 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.015 -4.405 -4.380 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -2.934 -3.067 -3.252 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -0.720 -3.049 -1.524 1.00 1.00 H new ATOM 0 HE1 HIS A 19 1.190 -6.284 -3.294 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.531 -4.379 -1.596 1.00 1.00 H new ATOM 247 N CYS A 20 -2.560 -5.410 -0.387 1.00 1.00 N ATOM 248 CA CYS A 20 -1.797 -6.305 0.512 1.00 1.00 C ATOM 249 C CYS A 20 -2.674 -7.456 0.972 1.00 1.00 C ATOM 250 O CYS A 20 -2.347 -8.610 0.764 1.00 1.00 O ATOM 251 CB CYS A 20 -1.362 -5.493 1.731 1.00 1.00 C ATOM 252 SG CYS A 20 0.030 -4.355 1.514 1.00 1.00 S ATOM 0 H CYS A 20 -2.722 -4.467 -0.033 1.00 1.00 H new ATOM 0 HA CYS A 20 -0.933 -6.709 -0.016 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.220 -4.916 2.076 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.106 -6.191 2.528 1.00 1.00 H new ATOM 257 N LEU A 21 -3.812 -7.131 1.523 1.00 1.00 N ATOM 258 CA LEU A 21 -4.697 -8.209 2.004 1.00 1.00 C ATOM 259 C LEU A 21 -4.911 -9.238 0.903 1.00 1.00 C ATOM 260 O LEU A 21 -4.875 -10.429 1.153 1.00 1.00 O ATOM 261 CB LEU A 21 -6.030 -7.561 2.470 1.00 1.00 C ATOM 262 CG LEU A 21 -7.249 -8.135 1.732 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.431 -9.616 2.088 1.00 1.00 C ATOM 264 CD2 LEU A 21 -8.492 -7.372 2.193 1.00 1.00 C ATOM 0 H LEU A 21 -4.156 -6.180 1.656 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.250 -8.738 2.845 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.151 -7.716 3.542 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -5.984 -6.484 2.307 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.103 -8.036 0.656 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.298 -10.013 1.560 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.541 -10.173 1.795 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -7.584 -9.716 3.163 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -9.370 -7.764 1.681 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.615 -7.494 3.269 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -8.377 -6.314 1.958 1.00 1.00 H new ATOM 276 N LEU A 22 -5.102 -8.767 -0.300 1.00 1.00 N ATOM 277 CA LEU A 22 -5.317 -9.717 -1.427 1.00 1.00 C ATOM 278 C LEU A 22 -4.024 -10.470 -1.730 1.00 1.00 C ATOM 279 O LEU A 22 -4.045 -11.597 -2.188 1.00 1.00 O ATOM 280 CB LEU A 22 -5.795 -8.900 -2.666 1.00 1.00 C ATOM 281 CG LEU A 22 -4.797 -8.984 -3.844 1.00 1.00 C ATOM 282 CD1 LEU A 22 -4.815 -10.395 -4.454 1.00 1.00 C ATOM 283 CD2 LEU A 22 -5.232 -7.985 -4.922 1.00 1.00 C ATOM 0 H LEU A 22 -5.118 -7.778 -0.549 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.074 -10.456 -1.165 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.768 -9.270 -2.990 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -5.930 -7.857 -2.381 1.00 1.00 H new ATOM 0 HG LEU A 22 -3.794 -8.758 -3.483 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -4.108 -10.442 -5.283 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -4.532 -11.124 -3.694 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -5.817 -10.621 -4.818 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -4.538 -8.031 -5.762 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -6.235 -8.235 -5.266 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -5.232 -6.978 -4.506 1.00 1.00 H new ATOM 295 N ARG A 23 -2.924 -9.833 -1.454 1.00 1.00 N ATOM 296 CA ARG A 23 -1.621 -10.462 -1.706 1.00 1.00 C ATOM 297 C ARG A 23 -1.396 -11.595 -0.713 1.00 1.00 C ATOM 298 O ARG A 23 -0.536 -12.433 -0.901 1.00 1.00 O ATOM 299 CB ARG A 23 -0.585 -9.368 -1.477 1.00 1.00 C ATOM 300 CG ARG A 23 0.425 -9.331 -2.623 1.00 1.00 C ATOM 301 CD ARG A 23 1.256 -10.615 -2.627 1.00 1.00 C ATOM 302 NE ARG A 23 2.653 -10.276 -3.018 1.00 1.00 N ATOM 303 CZ ARG A 23 3.421 -11.205 -3.516 1.00 1.00 C ATOM 304 NH1 ARG A 23 4.115 -11.952 -2.702 1.00 1.00 N ATOM 305 NH2 ARG A 23 3.469 -11.347 -4.810 1.00 1.00 N ATOM 0 H ARG A 23 -2.881 -8.893 -1.060 1.00 1.00 H new ATOM 0 HA ARG A 23 -1.559 -10.878 -2.712 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.082 -8.402 -1.393 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.066 -9.543 -0.534 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.095 -9.222 -3.574 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.078 -8.465 -2.516 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.241 -11.078 -1.640 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.833 -11.337 -3.325 1.00 1.00 H new ATOM 0 HE ARG A 23 3.005 -9.326 -2.897 1.00 1.00 H new ATOM 0 HH11 ARG A 23 4.051 -11.804 -1.695 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.721 -12.684 -3.073 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.913 -10.738 -5.411 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.063 -12.067 -5.222 1.00 1.00 H new ATOM 319 N GLY A 24 -2.186 -11.585 0.331 1.00 1.00 N ATOM 320 CA GLY A 24 -2.067 -12.645 1.378 1.00 1.00 C ATOM 321 C GLY A 24 -1.682 -12.021 2.718 1.00 1.00 C ATOM 322 O GLY A 24 -0.930 -12.599 3.479 1.00 1.00 O ATOM 0 H GLY A 24 -2.910 -10.887 0.504 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.013 -13.178 1.475 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -1.317 -13.378 1.081 1.00 1.00 H new ATOM 326 N ASN A 25 -2.206 -10.849 2.977 1.00 1.00 N ATOM 327 CA ASN A 25 -1.898 -10.166 4.234 1.00 1.00 C ATOM 328 C ASN A 25 -3.147 -9.951 5.057 1.00 1.00 C ATOM 329 O ASN A 25 -4.204 -10.464 4.745 1.00 1.00 O ATOM 330 CB ASN A 25 -1.395 -8.807 3.851 1.00 1.00 C ATOM 331 CG ASN A 25 0.015 -8.653 4.320 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.294 -8.122 5.374 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.937 -9.115 3.555 1.00 1.00 N ATOM 0 H ASN A 25 -2.838 -10.345 2.355 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.187 -10.756 4.812 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.447 -8.679 2.770 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -2.024 -8.035 4.294 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.916 -9.037 3.832 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.691 -9.560 2.671 1.00 1.00 H new ATOM 340 N ARG A 26 -2.987 -9.194 6.096 1.00 1.00 N ATOM 341 CA ARG A 26 -4.124 -8.881 6.973 1.00 1.00 C ATOM 342 C ARG A 26 -4.239 -7.370 7.074 1.00 1.00 C ATOM 343 O ARG A 26 -5.171 -6.847 7.652 1.00 1.00 O ATOM 344 CB ARG A 26 -3.849 -9.450 8.362 1.00 1.00 C ATOM 345 CG ARG A 26 -5.166 -9.540 9.132 1.00 1.00 C ATOM 346 CD ARG A 26 -5.734 -10.949 8.980 1.00 1.00 C ATOM 347 NE ARG A 26 -7.187 -10.927 9.300 1.00 1.00 N ATOM 348 CZ ARG A 26 -7.592 -11.336 10.470 1.00 1.00 C ATOM 349 NH1 ARG A 26 -7.061 -12.414 10.980 1.00 1.00 N ATOM 350 NH2 ARG A 26 -8.512 -10.654 11.092 1.00 1.00 N ATOM 0 H ARG A 26 -2.100 -8.775 6.375 1.00 1.00 H new ATOM 0 HA ARG A 26 -5.044 -9.309 6.575 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -3.392 -10.436 8.281 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -3.143 -8.814 8.896 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -5.003 -9.311 10.185 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -5.875 -8.805 8.752 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -5.579 -11.309 7.963 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -5.213 -11.638 9.645 1.00 1.00 H new ATOM 0 HE ARG A 26 -7.861 -10.595 8.610 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -6.342 -12.921 10.464 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -7.365 -12.749 11.894 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -8.903 -9.815 10.663 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -8.841 -10.959 12.008 1.00 1.00 H new ATOM 364 N GLY A 27 -3.274 -6.692 6.493 1.00 1.00 N ATOM 365 CA GLY A 27 -3.298 -5.206 6.537 1.00 1.00 C ATOM 366 C GLY A 27 -2.002 -4.647 5.956 1.00 1.00 C ATOM 367 O GLY A 27 -1.086 -5.383 5.651 1.00 1.00 O ATOM 0 H GLY A 27 -2.483 -7.104 5.998 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -4.151 -4.831 5.972 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.422 -4.866 7.565 1.00 1.00 H new ATOM 371 N GLY A 28 -1.949 -3.354 5.812 1.00 1.00 N ATOM 372 CA GLY A 28 -0.719 -2.741 5.252 1.00 1.00 C ATOM 373 C GLY A 28 -0.886 -1.230 5.122 1.00 1.00 C ATOM 374 O GLY A 28 -1.974 -0.707 5.256 1.00 1.00 O ATOM 0 H GLY A 28 -2.696 -2.703 6.055 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.131 -2.965 5.896 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.502 -3.174 4.276 1.00 1.00 H new ATOM 378 N TYR A 29 0.203 -0.559 4.862 1.00 1.00 N ATOM 379 CA TYR A 29 0.134 0.915 4.717 1.00 1.00 C ATOM 380 C TYR A 29 1.226 1.411 3.778 1.00 1.00 C ATOM 381 O TYR A 29 2.321 0.882 3.759 1.00 1.00 O ATOM 382 CB TYR A 29 0.335 1.548 6.099 1.00 1.00 C ATOM 383 CG TYR A 29 1.759 2.097 6.212 1.00 1.00 C ATOM 384 CD1 TYR A 29 2.808 1.257 6.524 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.008 3.443 6.038 1.00 1.00 C ATOM 386 CE1 TYR A 29 4.086 1.757 6.659 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.286 3.940 6.176 1.00 1.00 C ATOM 388 CZ TYR A 29 4.334 3.102 6.489 1.00 1.00 C ATOM 389 OH TYR A 29 5.614 3.602 6.630 1.00 1.00 O ATOM 0 H TYR A 29 1.130 -0.968 4.745 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.835 1.192 4.302 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.387 2.350 6.251 1.00 1.00 H new ATOM 0 HB3 TYR A 29 0.158 0.807 6.878 1.00 1.00 H new ATOM 0 HD1 TYR A 29 2.627 0.201 6.663 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.196 4.111 5.792 1.00 1.00 H new ATOM 0 HE1 TYR A 29 4.900 1.089 6.900 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.468 4.996 6.038 1.00 1.00 H new ATOM 0 HH TYR A 29 6.264 2.913 6.377 1.00 1.00 H new ATOM 399 N CYS A 30 0.909 2.417 3.010 1.00 1.00 N ATOM 400 CA CYS A 30 1.916 2.962 2.065 1.00 1.00 C ATOM 401 C CYS A 30 2.683 4.123 2.687 1.00 1.00 C ATOM 402 O CYS A 30 2.095 5.010 3.280 1.00 1.00 O ATOM 403 CB CYS A 30 1.181 3.461 0.815 1.00 1.00 C ATOM 404 SG CYS A 30 1.549 2.627 -0.747 1.00 1.00 S ATOM 0 H CYS A 30 0.001 2.881 2.998 1.00 1.00 H new ATOM 0 HA CYS A 30 2.629 2.177 1.815 1.00 1.00 H new ATOM 0 HB2 CYS A 30 0.110 3.379 0.998 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.403 4.521 0.693 1.00 1.00 H new ATOM 409 N ASN A 31 3.983 4.107 2.538 1.00 1.00 N ATOM 410 CA ASN A 31 4.795 5.205 3.118 1.00 1.00 C ATOM 411 C ASN A 31 5.024 6.327 2.108 1.00 1.00 C ATOM 412 O ASN A 31 5.189 6.086 0.922 1.00 1.00 O ATOM 413 CB ASN A 31 6.149 4.650 3.560 1.00 1.00 C ATOM 414 CG ASN A 31 6.283 3.189 3.129 1.00 1.00 C ATOM 415 OD1 ASN A 31 5.416 2.372 3.377 1.00 1.00 O ATOM 416 ND2 ASN A 31 7.357 2.815 2.497 1.00 1.00 N ATOM 0 H ASN A 31 4.508 3.386 2.044 1.00 1.00 H new ATOM 0 HA ASN A 31 4.251 5.615 3.969 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.954 5.242 3.123 1.00 1.00 H new ATOM 0 HB3 ASN A 31 6.247 4.729 4.643 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.468 1.842 2.212 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.087 3.495 2.286 1.00 1.00 H new ATOM 423 N GLY A 32 5.042 7.532 2.614 1.00 1.00 N ATOM 424 CA GLY A 32 5.253 8.721 1.738 1.00 1.00 C ATOM 425 C GLY A 32 6.383 8.502 0.725 1.00 1.00 C ATOM 426 O GLY A 32 6.385 9.101 -0.333 1.00 1.00 O ATOM 0 H GLY A 32 4.919 7.744 3.604 1.00 1.00 H new ATOM 0 HA2 GLY A 32 4.329 8.946 1.206 1.00 1.00 H new ATOM 0 HA3 GLY A 32 5.485 9.589 2.356 1.00 1.00 H new ATOM 430 N LYS A 33 7.320 7.657 1.056 1.00 1.00 N ATOM 431 CA LYS A 33 8.435 7.417 0.108 1.00 1.00 C ATOM 432 C LYS A 33 7.913 6.777 -1.176 1.00 1.00 C ATOM 433 O LYS A 33 8.672 6.446 -2.064 1.00 1.00 O ATOM 434 CB LYS A 33 9.437 6.471 0.782 1.00 1.00 C ATOM 435 CG LYS A 33 10.809 6.628 0.113 1.00 1.00 C ATOM 436 CD LYS A 33 11.792 5.602 0.704 1.00 1.00 C ATOM 437 CE LYS A 33 12.118 5.952 2.165 1.00 1.00 C ATOM 438 NZ LYS A 33 12.271 7.423 2.347 1.00 1.00 N ATOM 0 H LYS A 33 7.360 7.131 1.929 1.00 1.00 H new ATOM 0 HA LYS A 33 8.912 8.363 -0.149 1.00 1.00 H new ATOM 0 HB2 LYS A 33 9.510 6.697 1.846 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.094 5.440 0.698 1.00 1.00 H new ATOM 0 HG2 LYS A 33 10.719 6.482 -0.963 1.00 1.00 H new ATOM 0 HG3 LYS A 33 11.186 7.639 0.267 1.00 1.00 H new ATOM 0 HD2 LYS A 33 11.360 4.603 0.650 1.00 1.00 H new ATOM 0 HD3 LYS A 33 12.708 5.585 0.114 1.00 1.00 H new ATOM 0 HE2 LYS A 33 11.325 5.583 2.815 1.00 1.00 H new ATOM 0 HE3 LYS A 33 13.037 5.448 2.466 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 12.778 7.612 3.235 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 12.811 7.817 1.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.332 7.868 2.383 1.00 1.00 H new ATOM 452 N ALA A 34 6.617 6.624 -1.251 1.00 1.00 N ATOM 453 CA ALA A 34 6.017 6.010 -2.464 1.00 1.00 C ATOM 454 C ALA A 34 6.309 4.513 -2.502 1.00 1.00 C ATOM 455 O ALA A 34 6.646 3.968 -3.532 1.00 1.00 O ATOM 456 CB ALA A 34 6.630 6.675 -3.710 1.00 1.00 C ATOM 0 H ALA A 34 5.953 6.897 -0.526 1.00 1.00 H new ATOM 0 HA ALA A 34 4.937 6.158 -2.445 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.198 6.233 -4.608 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.418 7.744 -3.693 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.709 6.519 -3.712 1.00 1.00 H new ATOM 462 N VAL A 35 6.171 3.877 -1.362 1.00 1.00 N ATOM 463 CA VAL A 35 6.438 2.411 -1.300 1.00 1.00 C ATOM 464 C VAL A 35 5.399 1.704 -0.429 1.00 1.00 C ATOM 465 O VAL A 35 4.919 2.256 0.540 1.00 1.00 O ATOM 466 CB VAL A 35 7.833 2.205 -0.693 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.015 0.734 -0.302 1.00 1.00 C ATOM 468 CG2 VAL A 35 8.886 2.583 -1.733 1.00 1.00 C ATOM 0 H VAL A 35 5.888 4.308 -0.482 1.00 1.00 H new ATOM 0 HA VAL A 35 6.383 1.991 -2.304 1.00 1.00 H new ATOM 0 HB VAL A 35 7.942 2.829 0.194 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.006 0.592 0.128 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.258 0.456 0.431 1.00 1.00 H new ATOM 0 HG13 VAL A 35 7.910 0.107 -1.187 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.881 2.440 -1.312 1.00 1.00 H new ATOM 0 HG22 VAL A 35 8.771 1.951 -2.614 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.759 3.628 -2.017 1.00 1.00 H new ATOM 478 N CYS A 36 5.074 0.493 -0.795 1.00 1.00 N ATOM 479 CA CYS A 36 4.066 -0.272 -0.009 1.00 1.00 C ATOM 480 C CYS A 36 4.724 -1.123 1.078 1.00 1.00 C ATOM 481 O CYS A 36 5.773 -1.702 0.867 1.00 1.00 O ATOM 482 CB CYS A 36 3.329 -1.211 -0.974 1.00 1.00 C ATOM 483 SG CYS A 36 1.617 -1.663 -0.586 1.00 1.00 S ATOM 0 H CYS A 36 5.462 0.003 -1.601 1.00 1.00 H new ATOM 0 HA CYS A 36 3.390 0.435 0.472 1.00 1.00 H new ATOM 0 HB2 CYS A 36 3.336 -0.747 -1.960 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.908 -2.132 -1.050 1.00 1.00 H new ATOM 488 N VAL A 37 4.085 -1.178 2.221 1.00 1.00 N ATOM 489 CA VAL A 37 4.631 -1.984 3.349 1.00 1.00 C ATOM 490 C VAL A 37 3.529 -2.861 3.939 1.00 1.00 C ATOM 491 O VAL A 37 2.849 -2.469 4.866 1.00 1.00 O ATOM 492 CB VAL A 37 5.140 -1.024 4.438 1.00 1.00 C ATOM 493 CG1 VAL A 37 5.619 -1.834 5.647 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.315 -0.213 3.886 1.00 1.00 C ATOM 0 H VAL A 37 3.207 -0.697 2.419 1.00 1.00 H new ATOM 0 HA VAL A 37 5.442 -2.616 2.988 1.00 1.00 H new ATOM 0 HB VAL A 37 4.334 -0.354 4.738 1.00 1.00 H new ATOM 0 HG11 VAL A 37 5.980 -1.155 6.420 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.791 -2.424 6.040 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.427 -2.499 5.342 1.00 1.00 H new ATOM 0 HG21 VAL A 37 6.679 0.469 4.654 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.117 -0.889 3.591 1.00 1.00 H new ATOM 0 HG23 VAL A 37 5.986 0.360 3.019 1.00 1.00 H new ATOM 504 N CYS A 38 3.370 -4.036 3.383 1.00 1.00 N ATOM 505 CA CYS A 38 2.324 -4.947 3.883 1.00 1.00 C ATOM 506 C CYS A 38 2.705 -5.586 5.211 1.00 1.00 C ATOM 507 O CYS A 38 3.864 -5.640 5.569 1.00 1.00 O ATOM 508 CB CYS A 38 2.125 -6.050 2.860 1.00 1.00 C ATOM 509 SG CYS A 38 1.617 -5.562 1.195 1.00 1.00 S ATOM 0 H CYS A 38 3.925 -4.394 2.605 1.00 1.00 H new ATOM 0 HA CYS A 38 1.414 -4.367 4.038 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.060 -6.605 2.777 1.00 1.00 H new ATOM 0 HB3 CYS A 38 1.378 -6.741 3.251 1.00 1.00 H new ATOM 514 N ARG A 39 1.706 -6.078 5.903 1.00 1.00 N ATOM 515 CA ARG A 39 1.942 -6.723 7.212 1.00 1.00 C ATOM 516 C ARG A 39 0.631 -7.186 7.850 1.00 1.00 C ATOM 517 O ARG A 39 -0.444 -7.001 7.296 1.00 1.00 O ATOM 518 CB ARG A 39 2.599 -5.705 8.143 1.00 1.00 C ATOM 519 CG ARG A 39 1.878 -4.365 8.016 1.00 1.00 C ATOM 520 CD ARG A 39 1.950 -3.625 9.354 1.00 1.00 C ATOM 521 NE ARG A 39 1.808 -2.163 9.107 1.00 1.00 N ATOM 522 CZ ARG A 39 0.630 -1.610 9.192 1.00 1.00 C ATOM 523 NH1 ARG A 39 0.162 -1.299 10.369 1.00 1.00 N ATOM 524 NH2 ARG A 39 -0.045 -1.387 8.098 1.00 1.00 N ATOM 0 H ARG A 39 0.731 -6.055 5.605 1.00 1.00 H new ATOM 0 HA ARG A 39 2.580 -7.593 7.059 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.557 -6.057 9.174 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.653 -5.590 7.889 1.00 1.00 H new ATOM 0 HG2 ARG A 39 2.337 -3.765 7.230 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.838 -4.524 7.730 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.160 -3.973 10.020 1.00 1.00 H new ATOM 0 HD3 ARG A 39 2.899 -3.833 9.849 1.00 1.00 H new ATOM 0 HE ARG A 39 2.625 -1.599 8.873 1.00 1.00 H new ATOM 0 HH11 ARG A 39 0.716 -1.489 11.204 1.00 1.00 H new ATOM 0 HH12 ARG A 39 -0.758 -0.866 10.454 1.00 1.00 H new ATOM 0 HH21 ARG A 39 0.350 -1.644 7.194 1.00 1.00 H new ATOM 0 HH22 ARG A 39 -0.968 -0.955 8.147 1.00 1.00 H new ATOM 538 N ASN A 40 0.747 -7.777 9.011 1.00 1.00 N ATOM 539 CA ASN A 40 -0.456 -8.257 9.708 1.00 1.00 C ATOM 540 C ASN A 40 -0.274 -8.193 11.222 1.00 1.00 C ATOM 541 O ASN A 40 0.375 -9.092 11.728 1.00 1.00 O ATOM 542 CB ASN A 40 -0.699 -9.717 9.297 1.00 1.00 C ATOM 543 CG ASN A 40 -1.661 -10.372 10.271 1.00 1.00 C ATOM 544 OD1 ASN A 40 -2.410 -9.718 10.968 1.00 1.00 O ATOM 545 ND2 ASN A 40 -1.669 -11.669 10.345 1.00 1.00 N ATOM 546 OXT ASN A 40 -0.797 -7.245 11.790 1.00 1.00 O ATOM 0 H ASN A 40 1.628 -7.942 9.497 1.00 1.00 H new ATOM 0 HA ASN A 40 -1.301 -7.625 9.436 1.00 1.00 H new ATOM 0 HB2 ASN A 40 -1.106 -9.757 8.287 1.00 1.00 H new ATOM 0 HB3 ASN A 40 0.245 -10.262 9.282 1.00 1.00 H new ATOM 0 HD21 ASN A 40 -2.305 -12.139 10.989 1.00 1.00 H new ATOM 0 HD22 ASN A 40 -1.039 -12.217 9.759 1.00 1.00 H new