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 68:sc= 0.116 USER MOD Single : A 13 HIS : no HD1:sc=-0.00717 X(o=-0.0072,f=-0.078) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0593 USER MOD Single : A 19 HIS : no HD1:sc= -0.609 K(o=-0.61,f=-1.6!) USER MOD Single : A 25 ASN : amide:sc= -8.2! C(o=-8.2!,f=-18!) USER MOD Single : A 29 TYR OH : rot 180:sc=-0.00169 USER MOD Single : A 31 ASN :FLIP amide:sc= -1.78! C(o=-2.5!,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -2.4 X(o=-2.4,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 4.134 0.154 -4.921 1.00 1.00 N ATOM 14 CA THR A 2 4.583 1.534 -4.602 1.00 1.00 C ATOM 15 C THR A 2 3.458 2.534 -4.844 1.00 1.00 C ATOM 16 O THR A 2 2.688 2.398 -5.774 1.00 1.00 O ATOM 17 CB THR A 2 5.762 1.887 -5.515 1.00 1.00 C ATOM 18 OG1 THR A 2 5.770 3.299 -5.588 1.00 1.00 O ATOM 19 CG2 THR A 2 5.498 1.428 -6.954 1.00 1.00 C ATOM 0 HA THR A 2 4.876 1.580 -3.553 1.00 1.00 H new ATOM 0 HB THR A 2 6.674 1.430 -5.131 1.00 1.00 H new ATOM 0 HG1 THR A 2 6.018 3.670 -4.716 1.00 1.00 H new ATOM 0 HG21 THR A 2 6.350 1.690 -7.582 1.00 1.00 H new ATOM 0 HG22 THR A 2 5.354 0.348 -6.971 1.00 1.00 H new ATOM 0 HG23 THR A 2 4.602 1.919 -7.334 1.00 1.00 H new ATOM 27 N CYS A 3 3.384 3.523 -3.998 1.00 1.00 N ATOM 28 CA CYS A 3 2.319 4.544 -4.155 1.00 1.00 C ATOM 29 C CYS A 3 2.689 5.562 -5.230 1.00 1.00 C ATOM 30 O CYS A 3 3.763 5.507 -5.798 1.00 1.00 O ATOM 31 CB CYS A 3 2.166 5.276 -2.817 1.00 1.00 C ATOM 32 SG CYS A 3 3.332 4.846 -1.505 1.00 1.00 S ATOM 0 H CYS A 3 4.014 3.666 -3.208 1.00 1.00 H new ATOM 0 HA CYS A 3 1.392 4.052 -4.450 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.249 6.346 -3.006 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.157 5.095 -2.446 1.00 1.00 H new ATOM 160 N HIS A 13 -3.931 5.307 -0.502 1.00 1.00 N ATOM 161 CA HIS A 13 -3.894 4.936 0.942 1.00 1.00 C ATOM 162 C HIS A 13 -4.504 3.554 1.166 1.00 1.00 C ATOM 163 O HIS A 13 -3.829 2.634 1.587 1.00 1.00 O ATOM 164 CB HIS A 13 -4.714 5.974 1.727 1.00 1.00 C ATOM 165 CG HIS A 13 -4.005 6.283 3.050 1.00 1.00 C ATOM 166 ND1 HIS A 13 -3.471 5.425 3.803 1.00 1.00 N ATOM 167 CD2 HIS A 13 -3.800 7.496 3.684 1.00 1.00 C ATOM 168 CE1 HIS A 13 -2.962 5.974 4.834 1.00 1.00 C ATOM 169 NE2 HIS A 13 -3.126 7.293 4.836 1.00 1.00 N ATOM 0 HA HIS A 13 -2.858 4.916 1.279 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -4.826 6.885 1.140 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -5.717 5.593 1.919 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -4.128 8.456 3.314 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -2.455 5.430 5.617 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -2.821 7.976 5.529 1.00 1.00 H new ATOM 178 N SER A 14 -5.769 3.435 0.878 1.00 1.00 N ATOM 179 CA SER A 14 -6.449 2.134 1.063 1.00 1.00 C ATOM 180 C SER A 14 -5.946 1.093 0.063 1.00 1.00 C ATOM 181 O SER A 14 -5.761 -0.055 0.410 1.00 1.00 O ATOM 182 CB SER A 14 -7.953 2.341 0.838 1.00 1.00 C ATOM 183 OG SER A 14 -8.019 3.149 -0.324 1.00 1.00 O ATOM 0 H SER A 14 -6.359 4.187 0.522 1.00 1.00 H new ATOM 0 HA SER A 14 -6.241 1.772 2.070 1.00 1.00 H new ATOM 0 HB2 SER A 14 -8.469 1.392 0.694 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.420 2.831 1.692 1.00 1.00 H new ATOM 0 HG SER A 14 -8.957 3.331 -0.543 1.00 1.00 H new ATOM 189 N ALA A 15 -5.747 1.513 -1.161 1.00 1.00 N ATOM 190 CA ALA A 15 -5.256 0.557 -2.195 1.00 1.00 C ATOM 191 C ALA A 15 -4.171 -0.342 -1.627 1.00 1.00 C ATOM 192 O ALA A 15 -4.100 -1.513 -1.936 1.00 1.00 O ATOM 193 CB ALA A 15 -4.656 1.355 -3.353 1.00 1.00 C ATOM 0 H ALA A 15 -5.902 2.468 -1.485 1.00 1.00 H new ATOM 0 HA ALA A 15 -6.092 -0.057 -2.528 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -4.292 0.669 -4.118 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -5.419 2.004 -3.782 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.828 1.962 -2.986 1.00 1.00 H new ATOM 199 N CYS A 16 -3.340 0.228 -0.811 1.00 1.00 N ATOM 200 CA CYS A 16 -2.253 -0.574 -0.215 1.00 1.00 C ATOM 201 C CYS A 16 -2.824 -1.715 0.613 1.00 1.00 C ATOM 202 O CYS A 16 -2.724 -2.864 0.237 1.00 1.00 O ATOM 203 CB CYS A 16 -1.427 0.341 0.695 1.00 1.00 C ATOM 204 SG CYS A 16 0.054 1.097 -0.014 1.00 1.00 S ATOM 0 H CYS A 16 -3.367 1.209 -0.533 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.635 -0.995 -1.008 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.077 1.141 1.049 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.126 -0.236 1.569 1.00 1.00 H new ATOM 209 N ALA A 17 -3.433 -1.379 1.718 1.00 1.00 N ATOM 210 CA ALA A 17 -4.014 -2.438 2.584 1.00 1.00 C ATOM 211 C ALA A 17 -5.000 -3.313 1.814 1.00 1.00 C ATOM 212 O ALA A 17 -5.333 -4.397 2.250 1.00 1.00 O ATOM 213 CB ALA A 17 -4.756 -1.762 3.746 1.00 1.00 C ATOM 0 H ALA A 17 -3.552 -0.423 2.055 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.205 -3.073 2.946 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -5.190 -2.524 4.393 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -4.057 -1.154 4.320 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.549 -1.127 3.351 1.00 1.00 H new ATOM 219 N ALA A 18 -5.450 -2.837 0.683 1.00 1.00 N ATOM 220 CA ALA A 18 -6.409 -3.651 -0.102 1.00 1.00 C ATOM 221 C ALA A 18 -5.686 -4.787 -0.792 1.00 1.00 C ATOM 222 O ALA A 18 -5.948 -5.945 -0.529 1.00 1.00 O ATOM 223 CB ALA A 18 -7.056 -2.757 -1.170 1.00 1.00 C ATOM 0 H ALA A 18 -5.198 -1.935 0.278 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.166 -4.060 0.567 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.764 -3.344 -1.755 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.580 -1.933 -0.686 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.284 -2.359 -1.828 1.00 1.00 H new ATOM 229 N HIS A 19 -4.788 -4.442 -1.666 1.00 1.00 N ATOM 230 CA HIS A 19 -4.042 -5.498 -2.371 1.00 1.00 C ATOM 231 C HIS A 19 -3.307 -6.350 -1.356 1.00 1.00 C ATOM 232 O HIS A 19 -3.089 -7.519 -1.573 1.00 1.00 O ATOM 233 CB HIS A 19 -3.022 -4.848 -3.312 1.00 1.00 C ATOM 234 CG HIS A 19 -1.621 -5.026 -2.733 1.00 1.00 C ATOM 235 ND1 HIS A 19 -0.898 -6.051 -2.865 1.00 1.00 N ATOM 236 CD2 HIS A 19 -0.868 -4.152 -1.983 1.00 1.00 C ATOM 237 CE1 HIS A 19 0.222 -5.899 -2.275 1.00 1.00 C ATOM 238 NE2 HIS A 19 0.323 -4.715 -1.687 1.00 1.00 N ATOM 0 H HIS A 19 -4.544 -3.484 -1.917 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.732 -6.118 -2.943 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -3.080 -5.303 -4.301 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.246 -3.788 -3.435 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.182 -3.165 -1.677 1.00 1.00 H new ATOM 0 HE1 HIS A 19 0.999 -6.649 -2.256 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.100 -4.329 -1.150 1.00 1.00 H new ATOM 247 N CYS A 20 -2.950 -5.734 -0.257 1.00 1.00 N ATOM 248 CA CYS A 20 -2.231 -6.475 0.810 1.00 1.00 C ATOM 249 C CYS A 20 -3.144 -7.537 1.407 1.00 1.00 C ATOM 250 O CYS A 20 -2.856 -8.719 1.364 1.00 1.00 O ATOM 251 CB CYS A 20 -1.845 -5.476 1.911 1.00 1.00 C ATOM 252 SG CYS A 20 -0.429 -5.881 2.958 1.00 1.00 S ATOM 0 H CYS A 20 -3.128 -4.750 -0.058 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.345 -6.956 0.395 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -1.647 -4.515 1.437 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -2.712 -5.339 2.558 1.00 1.00 H new ATOM 257 N LEU A 21 -4.262 -7.104 1.904 1.00 1.00 N ATOM 258 CA LEU A 21 -5.197 -8.075 2.513 1.00 1.00 C ATOM 259 C LEU A 21 -5.381 -9.259 1.584 1.00 1.00 C ATOM 260 O LEU A 21 -5.172 -10.396 1.968 1.00 1.00 O ATOM 261 CB LEU A 21 -6.555 -7.382 2.715 1.00 1.00 C ATOM 262 CG LEU A 21 -6.706 -6.959 4.182 1.00 1.00 C ATOM 263 CD1 LEU A 21 -7.719 -5.815 4.272 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.215 -8.148 4.999 1.00 1.00 C ATOM 0 H LEU A 21 -4.566 -6.130 1.915 1.00 1.00 H new ATOM 0 HA LEU A 21 -4.800 -8.423 3.466 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.629 -6.510 2.065 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.364 -8.057 2.436 1.00 1.00 H new ATOM 0 HG LEU A 21 -5.743 -6.631 4.573 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.831 -5.509 5.312 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -7.366 -4.969 3.681 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.682 -6.150 3.887 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.324 -7.852 6.042 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.181 -8.470 4.610 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.503 -8.970 4.927 1.00 1.00 H new ATOM 276 N LEU A 22 -5.725 -8.955 0.362 1.00 1.00 N ATOM 277 CA LEU A 22 -5.941 -10.032 -0.644 1.00 1.00 C ATOM 278 C LEU A 22 -4.677 -10.861 -0.858 1.00 1.00 C ATOM 279 O LEU A 22 -4.749 -12.047 -1.111 1.00 1.00 O ATOM 280 CB LEU A 22 -6.333 -9.378 -1.973 1.00 1.00 C ATOM 281 CG LEU A 22 -7.838 -9.555 -2.191 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.287 -8.660 -3.348 1.00 1.00 C ATOM 283 CD2 LEU A 22 -8.133 -11.017 -2.540 1.00 1.00 C ATOM 0 H LEU A 22 -5.866 -8.005 0.017 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.725 -10.696 -0.281 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.076 -8.319 -1.961 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -5.778 -9.832 -2.794 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.374 -9.281 -1.283 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.358 -8.782 -3.508 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -8.072 -7.619 -3.107 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -7.751 -8.941 -4.254 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -9.204 -11.145 -2.696 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -7.599 -11.289 -3.451 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.806 -11.659 -1.722 1.00 1.00 H new ATOM 295 N ARG A 23 -3.544 -10.228 -0.754 1.00 1.00 N ATOM 296 CA ARG A 23 -2.290 -10.948 -0.941 1.00 1.00 C ATOM 297 C ARG A 23 -2.121 -11.940 0.199 1.00 1.00 C ATOM 298 O ARG A 23 -1.304 -12.838 0.144 1.00 1.00 O ATOM 299 CB ARG A 23 -1.199 -9.893 -0.857 1.00 1.00 C ATOM 300 CG ARG A 23 -0.509 -9.698 -2.215 1.00 1.00 C ATOM 301 CD ARG A 23 0.493 -10.831 -2.472 1.00 1.00 C ATOM 302 NE ARG A 23 1.423 -10.411 -3.559 1.00 1.00 N ATOM 303 CZ ARG A 23 1.008 -10.404 -4.797 1.00 1.00 C ATOM 304 NH1 ARG A 23 0.182 -9.468 -5.181 1.00 1.00 N ATOM 305 NH2 ARG A 23 1.433 -11.330 -5.608 1.00 1.00 N ATOM 0 H ARG A 23 -3.448 -9.234 -0.545 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.258 -11.490 -1.886 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.628 -8.948 -0.525 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.461 -10.187 -0.110 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.255 -9.676 -3.010 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.006 -8.737 -2.234 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.051 -11.055 -1.563 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.033 -11.743 -2.756 1.00 1.00 H new ATOM 0 HE ARG A 23 2.378 -10.131 -3.337 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.128 -8.758 -4.518 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -0.153 -9.447 -6.144 1.00 1.00 H new ATOM 0 HH21 ARG A 23 2.079 -12.044 -5.273 1.00 1.00 H new ATOM 0 HH22 ARG A 23 1.120 -11.341 -6.579 1.00 1.00 H new ATOM 319 N GLY A 24 -2.914 -11.741 1.220 1.00 1.00 N ATOM 320 CA GLY A 24 -2.849 -12.639 2.404 1.00 1.00 C ATOM 321 C GLY A 24 -2.060 -11.941 3.500 1.00 1.00 C ATOM 322 O GLY A 24 -1.253 -12.548 4.178 1.00 1.00 O ATOM 0 H GLY A 24 -3.604 -10.993 1.282 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.854 -12.877 2.754 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.373 -13.583 2.137 1.00 1.00 H new ATOM 326 N ASN A 25 -2.323 -10.669 3.653 1.00 1.00 N ATOM 327 CA ASN A 25 -1.612 -9.884 4.677 1.00 1.00 C ATOM 328 C ASN A 25 -2.534 -9.468 5.808 1.00 1.00 C ATOM 329 O ASN A 25 -3.636 -9.961 5.940 1.00 1.00 O ATOM 330 CB ASN A 25 -1.163 -8.617 3.992 1.00 1.00 C ATOM 331 CG ASN A 25 0.303 -8.406 4.224 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.710 -7.607 5.030 1.00 1.00 O ATOM 333 ND2 ASN A 25 1.126 -9.095 3.514 1.00 1.00 N ATOM 0 H ASN A 25 -3.006 -10.147 3.104 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.799 -10.480 5.091 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.366 -8.679 2.923 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.727 -7.766 4.375 1.00 1.00 H new ATOM 0 HD21 ASN A 25 2.131 -8.967 3.631 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.773 -9.769 2.834 1.00 1.00 H new ATOM 340 N ARG A 26 -2.039 -8.560 6.596 1.00 1.00 N ATOM 341 CA ARG A 26 -2.827 -8.037 7.731 1.00 1.00 C ATOM 342 C ARG A 26 -3.019 -6.546 7.503 1.00 1.00 C ATOM 343 O ARG A 26 -3.815 -5.901 8.157 1.00 1.00 O ATOM 344 CB ARG A 26 -2.042 -8.265 9.033 1.00 1.00 C ATOM 345 CG ARG A 26 -2.945 -7.999 10.237 1.00 1.00 C ATOM 346 CD ARG A 26 -3.512 -9.321 10.748 1.00 1.00 C ATOM 347 NE ARG A 26 -4.396 -9.041 11.910 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.082 -9.511 13.082 1.00 1.00 C ATOM 349 NH1 ARG A 26 -2.824 -9.576 13.421 1.00 1.00 N ATOM 350 NH2 ARG A 26 -5.038 -9.896 13.881 1.00 1.00 N ATOM 0 H ARG A 26 -1.108 -8.155 6.497 1.00 1.00 H new ATOM 0 HA ARG A 26 -3.791 -8.540 7.806 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.667 -9.288 9.068 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.174 -7.606 9.065 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -2.380 -7.504 11.027 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -3.756 -7.327 9.956 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.072 -9.822 9.959 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.704 -9.991 11.041 1.00 1.00 H new ATOM 0 HE ARG A 26 -5.242 -8.485 11.789 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -2.104 -9.261 12.771 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -2.561 -9.942 14.336 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -6.011 -9.826 13.583 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -4.813 -10.267 14.804 1.00 1.00 H new ATOM 364 N GLY A 27 -2.279 -6.022 6.550 1.00 1.00 N ATOM 365 CA GLY A 27 -2.406 -4.564 6.254 1.00 1.00 C ATOM 366 C GLY A 27 -1.153 -4.027 5.551 1.00 1.00 C ATOM 367 O GLY A 27 -0.175 -4.728 5.391 1.00 1.00 O ATOM 0 H GLY A 27 -1.607 -6.532 5.977 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.280 -4.393 5.625 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -2.569 -4.015 7.182 1.00 1.00 H new ATOM 371 N GLY A 28 -1.226 -2.787 5.144 1.00 1.00 N ATOM 372 CA GLY A 28 -0.063 -2.157 4.449 1.00 1.00 C ATOM 373 C GLY A 28 -0.352 -0.672 4.200 1.00 1.00 C ATOM 374 O GLY A 28 -1.493 -0.257 4.222 1.00 1.00 O ATOM 0 H GLY A 28 -2.039 -2.183 5.262 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.837 -2.266 5.054 1.00 1.00 H new ATOM 0 HA3 GLY A 28 0.126 -2.664 3.503 1.00 1.00 H new ATOM 378 N TYR A 29 0.678 0.102 3.966 1.00 1.00 N ATOM 379 CA TYR A 29 0.438 1.549 3.722 1.00 1.00 C ATOM 380 C TYR A 29 1.645 2.225 3.076 1.00 1.00 C ATOM 381 O TYR A 29 2.734 1.684 3.055 1.00 1.00 O ATOM 382 CB TYR A 29 0.153 2.230 5.071 1.00 1.00 C ATOM 383 CG TYR A 29 1.428 2.256 5.920 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.946 1.088 6.443 1.00 1.00 C ATOM 385 CD2 TYR A 29 2.068 3.450 6.189 1.00 1.00 C ATOM 386 CE1 TYR A 29 3.086 1.113 7.220 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.208 3.474 6.968 1.00 1.00 C ATOM 388 CZ TYR A 29 3.725 2.305 7.491 1.00 1.00 C ATOM 389 OH TYR A 29 4.862 2.328 8.271 1.00 1.00 O ATOM 0 H TYR A 29 1.652 -0.200 3.934 1.00 1.00 H new ATOM 0 HA TYR A 29 -0.407 1.646 3.040 1.00 1.00 H new ATOM 0 HB2 TYR A 29 -0.206 3.246 4.907 1.00 1.00 H new ATOM 0 HB3 TYR A 29 -0.636 1.694 5.599 1.00 1.00 H new ATOM 0 HD1 TYR A 29 1.455 0.147 6.242 1.00 1.00 H new ATOM 0 HD2 TYR A 29 1.674 4.372 5.787 1.00 1.00 H new ATOM 0 HE1 TYR A 29 3.482 0.191 7.620 1.00 1.00 H new ATOM 0 HE2 TYR A 29 3.699 4.414 7.170 1.00 1.00 H new ATOM 0 HH TYR A 29 5.180 3.251 8.358 1.00 1.00 H new ATOM 399 N CYS A 30 1.416 3.404 2.559 1.00 1.00 N ATOM 400 CA CYS A 30 2.515 4.155 1.905 1.00 1.00 C ATOM 401 C CYS A 30 3.467 4.743 2.940 1.00 1.00 C ATOM 402 O CYS A 30 3.336 5.888 3.322 1.00 1.00 O ATOM 403 CB CYS A 30 1.888 5.305 1.106 1.00 1.00 C ATOM 404 SG CYS A 30 2.956 6.195 -0.049 1.00 1.00 S ATOM 0 H CYS A 30 0.512 3.876 2.564 1.00 1.00 H new ATOM 0 HA CYS A 30 3.079 3.480 1.262 1.00 1.00 H new ATOM 0 HB2 CYS A 30 1.045 4.904 0.544 1.00 1.00 H new ATOM 0 HB3 CYS A 30 1.484 6.027 1.816 1.00 1.00 H new ATOM 409 N ASN A 31 4.409 3.951 3.372 1.00 1.00 N ATOM 410 CA ASN A 31 5.368 4.453 4.379 1.00 1.00 C ATOM 411 C ASN A 31 6.624 5.005 3.720 1.00 1.00 C ATOM 412 O ASN A 31 6.697 5.137 2.513 1.00 1.00 O ATOM 413 CB ASN A 31 5.770 3.282 5.276 1.00 1.00 C ATOM 414 CG ASN A 31 7.100 2.691 4.798 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.263 2.432 3.528 1.00 1.00 O flip ATOM 416 ND2 ASN A 31 8.003 2.462 5.577 1.00 1.00 N flip ATOM 0 H ASN A 31 4.551 2.987 3.071 1.00 1.00 H new ATOM 0 HA ASN A 31 4.894 5.253 4.947 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.862 3.619 6.309 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.995 2.516 5.258 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.883 2.662 6.570 1.00 1.00 H new ATOM 0 HD22 ASN A 31 8.882 2.070 5.238 1.00 1.00 H new ATOM 423 N GLY A 32 7.589 5.301 4.547 1.00 1.00 N ATOM 424 CA GLY A 32 8.878 5.851 4.053 1.00 1.00 C ATOM 425 C GLY A 32 8.650 7.209 3.403 1.00 1.00 C ATOM 426 O GLY A 32 9.022 8.237 3.932 1.00 1.00 O ATOM 0 H GLY A 32 7.536 5.182 5.559 1.00 1.00 H new ATOM 0 HA2 GLY A 32 9.582 5.948 4.879 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.324 5.164 3.333 1.00 1.00 H new ATOM 430 N LYS A 33 8.041 7.165 2.267 1.00 1.00 N ATOM 431 CA LYS A 33 7.756 8.410 1.527 1.00 1.00 C ATOM 432 C LYS A 33 6.868 8.114 0.322 1.00 1.00 C ATOM 433 O LYS A 33 6.001 8.891 -0.028 1.00 1.00 O ATOM 434 CB LYS A 33 9.094 8.935 1.025 1.00 1.00 C ATOM 435 CG LYS A 33 8.851 10.095 0.040 1.00 1.00 C ATOM 436 CD LYS A 33 10.155 10.880 -0.194 1.00 1.00 C ATOM 437 CE LYS A 33 11.005 10.150 -1.238 1.00 1.00 C ATOM 438 NZ LYS A 33 12.349 10.789 -1.355 1.00 1.00 N ATOM 0 H LYS A 33 7.723 6.309 1.812 1.00 1.00 H new ATOM 0 HA LYS A 33 7.247 9.129 2.169 1.00 1.00 H new ATOM 0 HB2 LYS A 33 9.701 9.276 1.863 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.649 8.136 0.534 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.479 9.705 -0.907 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.083 10.761 0.434 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.929 11.890 -0.535 1.00 1.00 H new ATOM 0 HD3 LYS A 33 10.708 10.975 0.740 1.00 1.00 H new ATOM 0 HE2 LYS A 33 11.117 9.103 -0.957 1.00 1.00 H new ATOM 0 HE3 LYS A 33 10.501 10.169 -2.204 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 12.913 10.283 -2.067 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 12.237 11.782 -1.644 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 12.834 10.748 -0.436 1.00 1.00 H new ATOM 452 N ALA A 34 7.108 6.983 -0.280 1.00 1.00 N ATOM 453 CA ALA A 34 6.315 6.590 -1.458 1.00 1.00 C ATOM 454 C ALA A 34 6.480 5.099 -1.731 1.00 1.00 C ATOM 455 O ALA A 34 6.660 4.688 -2.860 1.00 1.00 O ATOM 456 CB ALA A 34 6.818 7.386 -2.670 1.00 1.00 C ATOM 0 H ALA A 34 7.826 6.315 0.002 1.00 1.00 H new ATOM 0 HA ALA A 34 5.261 6.798 -1.275 1.00 1.00 H new ATOM 0 HB1 ALA A 34 6.242 7.108 -3.553 1.00 1.00 H new ATOM 0 HB2 ALA A 34 6.698 8.453 -2.480 1.00 1.00 H new ATOM 0 HB3 ALA A 34 7.872 7.164 -2.840 1.00 1.00 H new ATOM 462 N VAL A 35 6.423 4.322 -0.676 1.00 1.00 N ATOM 463 CA VAL A 35 6.570 2.853 -0.821 1.00 1.00 C ATOM 464 C VAL A 35 5.408 2.144 -0.140 1.00 1.00 C ATOM 465 O VAL A 35 5.171 2.326 1.036 1.00 1.00 O ATOM 466 CB VAL A 35 7.874 2.432 -0.134 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.197 0.978 -0.493 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.009 3.336 -0.617 1.00 1.00 C ATOM 0 H VAL A 35 6.280 4.650 0.279 1.00 1.00 H new ATOM 0 HA VAL A 35 6.583 2.587 -1.878 1.00 1.00 H new ATOM 0 HB VAL A 35 7.763 2.522 0.947 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.124 0.680 -0.004 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.386 0.332 -0.158 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.311 0.887 -1.573 1.00 1.00 H new ATOM 0 HG21 VAL A 35 9.940 3.042 -0.132 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.116 3.239 -1.697 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.781 4.372 -0.366 1.00 1.00 H new ATOM 478 N CYS A 36 4.704 1.352 -0.892 1.00 1.00 N ATOM 479 CA CYS A 36 3.555 0.629 -0.305 1.00 1.00 C ATOM 480 C CYS A 36 4.019 -0.650 0.375 1.00 1.00 C ATOM 481 O CYS A 36 4.031 -1.705 -0.227 1.00 1.00 O ATOM 482 CB CYS A 36 2.584 0.266 -1.432 1.00 1.00 C ATOM 483 SG CYS A 36 0.984 -0.428 -0.957 1.00 1.00 S ATOM 0 H CYS A 36 4.875 1.176 -1.882 1.00 1.00 H new ATOM 0 HA CYS A 36 3.071 1.265 0.436 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.400 1.164 -2.021 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.081 -0.449 -2.088 1.00 1.00 H new ATOM 488 N VAL A 37 4.393 -0.538 1.618 1.00 1.00 N ATOM 489 CA VAL A 37 4.856 -1.747 2.337 1.00 1.00 C ATOM 490 C VAL A 37 3.669 -2.530 2.876 1.00 1.00 C ATOM 491 O VAL A 37 2.555 -2.044 2.873 1.00 1.00 O ATOM 492 CB VAL A 37 5.750 -1.310 3.513 1.00 1.00 C ATOM 493 CG1 VAL A 37 4.934 -0.491 4.520 1.00 1.00 C ATOM 494 CG2 VAL A 37 6.317 -2.556 4.208 1.00 1.00 C ATOM 0 H VAL A 37 4.397 0.327 2.158 1.00 1.00 H new ATOM 0 HA VAL A 37 5.414 -2.383 1.650 1.00 1.00 H new ATOM 0 HB VAL A 37 6.565 -0.694 3.133 1.00 1.00 H new ATOM 0 HG11 VAL A 37 5.576 -0.187 5.347 1.00 1.00 H new ATOM 0 HG12 VAL A 37 4.532 0.395 4.028 1.00 1.00 H new ATOM 0 HG13 VAL A 37 4.113 -1.098 4.902 1.00 1.00 H new ATOM 0 HG21 VAL A 37 6.950 -2.251 5.041 1.00 1.00 H new ATOM 0 HG22 VAL A 37 5.497 -3.169 4.581 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.907 -3.133 3.496 1.00 1.00 H new ATOM 504 N CYS A 38 3.932 -3.728 3.322 1.00 1.00 N ATOM 505 CA CYS A 38 2.847 -4.563 3.863 1.00 1.00 C ATOM 506 C CYS A 38 3.224 -5.122 5.220 1.00 1.00 C ATOM 507 O CYS A 38 4.298 -4.870 5.729 1.00 1.00 O ATOM 508 CB CYS A 38 2.593 -5.719 2.905 1.00 1.00 C ATOM 509 SG CYS A 38 1.180 -5.576 1.777 1.00 1.00 S ATOM 0 H CYS A 38 4.857 -4.157 3.331 1.00 1.00 H new ATOM 0 HA CYS A 38 1.952 -3.950 3.973 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.491 -5.861 2.303 1.00 1.00 H new ATOM 0 HB3 CYS A 38 2.460 -6.624 3.498 1.00 1.00 H new ATOM 514 N ARG A 39 2.331 -5.872 5.777 1.00 1.00 N ATOM 515 CA ARG A 39 2.599 -6.463 7.095 1.00 1.00 C ATOM 516 C ARG A 39 1.537 -7.498 7.454 1.00 1.00 C ATOM 517 O ARG A 39 0.346 -7.247 7.336 1.00 1.00 O ATOM 518 CB ARG A 39 2.593 -5.336 8.135 1.00 1.00 C ATOM 519 CG ARG A 39 1.381 -4.427 7.912 1.00 1.00 C ATOM 520 CD ARG A 39 1.378 -3.330 8.975 1.00 1.00 C ATOM 521 NE ARG A 39 0.165 -3.482 9.826 1.00 1.00 N ATOM 522 CZ ARG A 39 0.219 -3.133 11.081 1.00 1.00 C ATOM 523 NH1 ARG A 39 1.007 -3.795 11.884 1.00 1.00 N ATOM 524 NH2 ARG A 39 -0.512 -2.133 11.490 1.00 1.00 N ATOM 0 H ARG A 39 1.423 -6.101 5.372 1.00 1.00 H new ATOM 0 HA ARG A 39 3.566 -6.966 7.077 1.00 1.00 H new ATOM 0 HB2 ARG A 39 2.563 -5.757 9.140 1.00 1.00 H new ATOM 0 HB3 ARG A 39 3.513 -4.755 8.060 1.00 1.00 H new ATOM 0 HG2 ARG A 39 1.420 -3.986 6.916 1.00 1.00 H new ATOM 0 HG3 ARG A 39 0.460 -5.007 7.968 1.00 1.00 H new ATOM 0 HD2 ARG A 39 2.278 -3.396 9.587 1.00 1.00 H new ATOM 0 HD3 ARG A 39 1.386 -2.348 8.502 1.00 1.00 H new ATOM 0 HE ARG A 39 -0.698 -3.855 9.431 1.00 1.00 H new ATOM 0 HH11 ARG A 39 1.566 -4.569 11.526 1.00 1.00 H new ATOM 0 HH12 ARG A 39 1.064 -3.538 12.869 1.00 1.00 H new ATOM 0 HH21 ARG A 39 -1.113 -1.638 10.831 1.00 1.00 H new ATOM 0 HH22 ARG A 39 -0.482 -1.846 12.468 1.00 1.00 H new ATOM 538 N ASN A 40 1.993 -8.656 7.852 1.00 1.00 N ATOM 539 CA ASN A 40 1.057 -9.725 8.223 1.00 1.00 C ATOM 540 C ASN A 40 0.780 -9.710 9.724 1.00 1.00 C ATOM 541 O ASN A 40 0.786 -10.792 10.286 1.00 1.00 O ATOM 542 CB ASN A 40 1.692 -11.066 7.842 1.00 1.00 C ATOM 543 CG ASN A 40 3.013 -11.235 8.574 1.00 1.00 C ATOM 544 OD1 ASN A 40 3.077 -11.220 9.788 1.00 1.00 O ATOM 545 ND2 ASN A 40 4.093 -11.397 7.868 1.00 1.00 N ATOM 546 OXT ASN A 40 0.579 -8.617 10.228 1.00 1.00 O ATOM 0 H ASN A 40 2.981 -8.896 7.932 1.00 1.00 H new ATOM 0 HA ASN A 40 0.112 -9.576 7.700 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.017 -11.884 8.096 1.00 1.00 H new ATOM 0 HB3 ASN A 40 1.854 -11.109 6.765 1.00 1.00 H new ATOM 0 HD21 ASN A 40 4.994 -11.511 8.333 1.00 1.00 H new ATOM 0 HD22 ASN A 40 4.039 -11.410 6.849 1.00 1.00 H new