USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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 1 CYS N :NH3+ 142:sc= -8.21! (180deg=-12.7!) USER MOD Single : A 2 THR OG1 : rot 74:sc= -3.41! USER MOD Single : A 3 THR OG1 : rot 175:sc= -1.87! USER MOD Single : A 9 GLN : amide:sc= -0.0024 X(o=-0.0024,f=-0.19) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0036) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0.766 (180deg=0.492) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 18:sc= 0.0792 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 40:sc= -0.103 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 90:sc= -0.714 USER MOD Single : A 27 HIS : no HD1:sc= -14.4! C(o=-14!,f=-14!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.283) USER MOD Single : A 33 SER OG : rot 83:sc= 1.06 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.936 -4.137 5.911 1.00 0.00 N ATOM 2 CA CYS A 1 -1.086 -4.539 4.804 1.00 0.00 C ATOM 3 C CYS A 1 -1.922 -5.381 3.837 1.00 0.00 C ATOM 4 O CYS A 1 -3.016 -5.825 4.182 1.00 0.00 O ATOM 5 CB CYS A 1 0.154 -5.293 5.288 1.00 0.00 C ATOM 6 SG CYS A 1 1.721 -4.788 4.488 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.390 -4.164 6.796 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.284 -3.171 5.748 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.744 -4.788 5.983 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.715 -3.654 4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.250 -5.152 6.365 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.003 -6.359 5.118 1.00 0.00 H new ATOM 11 N THR A 2 -1.377 -5.572 2.645 1.00 0.00 N ATOM 12 CA THR A 2 -2.060 -6.351 1.626 1.00 0.00 C ATOM 13 C THR A 2 -1.225 -7.575 1.242 1.00 0.00 C ATOM 14 O THR A 2 -1.701 -8.455 0.525 1.00 0.00 O ATOM 15 CB THR A 2 -2.359 -5.425 0.444 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.190 -4.411 1.000 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.241 -6.093 -0.613 1.00 0.00 C ATOM 0 H THR A 2 -0.470 -5.201 2.362 1.00 0.00 H new ATOM 0 HA THR A 2 -3.006 -6.745 1.997 1.00 0.00 H new ATOM 0 HB THR A 2 -1.423 -5.105 -0.014 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.648 -3.810 1.552 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.423 -5.394 -1.429 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.738 -6.979 -1.000 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.191 -6.382 -0.164 1.00 0.00 H new ATOM 25 N THR A 3 0.003 -7.593 1.738 1.00 0.00 N ATOM 26 CA THR A 3 0.907 -8.695 1.456 1.00 0.00 C ATOM 27 C THR A 3 1.980 -8.795 2.543 1.00 0.00 C ATOM 28 O THR A 3 1.727 -9.327 3.623 1.00 0.00 O ATOM 29 CB THR A 3 1.481 -8.490 0.054 1.00 0.00 C ATOM 30 OG1 THR A 3 0.334 -8.242 -0.757 1.00 0.00 O ATOM 31 CG2 THR A 3 2.080 -9.771 -0.528 1.00 0.00 C ATOM 0 H THR A 3 0.393 -6.862 2.333 1.00 0.00 H new ATOM 0 HA THR A 3 0.382 -9.650 1.471 1.00 0.00 H new ATOM 0 HB THR A 3 2.247 -7.715 0.085 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.620 -8.012 -1.666 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.473 -9.569 -1.524 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.887 -10.121 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.308 -10.538 -0.591 1.00 0.00 H new ATOM 39 N GLY A 4 3.155 -8.276 2.219 1.00 0.00 N ATOM 40 CA GLY A 4 4.267 -8.299 3.154 1.00 0.00 C ATOM 41 C GLY A 4 4.434 -6.943 3.843 1.00 0.00 C ATOM 42 O GLY A 4 3.541 -6.494 4.561 1.00 0.00 O ATOM 0 H GLY A 4 3.361 -7.837 1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.101 -9.073 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.185 -8.558 2.626 1.00 0.00 H new ATOM 46 N PRO A 5 5.613 -6.314 3.595 1.00 0.00 N ATOM 47 CA PRO A 5 5.907 -5.018 4.184 1.00 0.00 C ATOM 48 C PRO A 5 5.126 -3.907 3.482 1.00 0.00 C ATOM 49 O PRO A 5 4.893 -2.846 4.058 1.00 0.00 O ATOM 50 CB PRO A 5 7.413 -4.859 4.053 1.00 0.00 C ATOM 51 CG PRO A 5 7.846 -5.854 2.987 1.00 0.00 C ATOM 52 CD PRO A 5 6.693 -6.816 2.752 1.00 0.00 C ATOM 0 HA PRO A 5 5.602 -4.952 5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.675 -3.841 3.766 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.911 -5.061 5.001 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.105 -5.336 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.735 -6.396 3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.400 -6.834 1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.966 -7.835 3.024 1.00 0.00 H new ATOM 60 N CYS A 6 4.743 -4.187 2.244 1.00 0.00 N ATOM 61 CA CYS A 6 3.993 -3.224 1.456 1.00 0.00 C ATOM 62 C CYS A 6 4.989 -2.328 0.717 1.00 0.00 C ATOM 63 O CYS A 6 5.686 -1.526 1.337 1.00 0.00 O ATOM 64 CB CYS A 6 3.029 -2.411 2.325 1.00 0.00 C ATOM 65 SG CYS A 6 3.544 -0.682 2.631 1.00 0.00 S ATOM 0 H CYS A 6 4.938 -5.068 1.768 1.00 0.00 H new ATOM 0 HA CYS A 6 3.371 -3.749 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.049 -2.404 1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.913 -2.916 3.284 1.00 0.00 H new ATOM 70 N CYS A 7 5.024 -2.495 -0.596 1.00 0.00 N ATOM 71 CA CYS A 7 5.924 -1.711 -1.426 1.00 0.00 C ATOM 72 C CYS A 7 6.585 -2.649 -2.437 1.00 0.00 C ATOM 73 O CYS A 7 7.809 -2.674 -2.558 1.00 0.00 O ATOM 74 CB CYS A 7 6.957 -0.958 -0.585 1.00 0.00 C ATOM 75 SG CYS A 7 6.461 0.735 -0.097 1.00 0.00 S ATOM 0 H CYS A 7 4.444 -3.161 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 7 5.359 -0.946 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.162 -1.536 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.890 -0.901 -1.146 1.00 0.00 H new ATOM 80 N ARG A 8 5.746 -3.397 -3.139 1.00 0.00 N ATOM 81 CA ARG A 8 6.233 -4.334 -4.136 1.00 0.00 C ATOM 82 C ARG A 8 5.359 -5.589 -4.157 1.00 0.00 C ATOM 83 O ARG A 8 5.437 -6.389 -5.088 1.00 0.00 O ATOM 84 CB ARG A 8 7.682 -4.735 -3.853 1.00 0.00 C ATOM 85 CG ARG A 8 8.108 -5.913 -4.733 1.00 0.00 C ATOM 86 CD ARG A 8 8.034 -5.544 -6.216 1.00 0.00 C ATOM 87 NE ARG A 8 7.094 -6.450 -6.915 1.00 0.00 N ATOM 88 CZ ARG A 8 7.301 -7.774 -7.080 1.00 0.00 C ATOM 89 NH1 ARG A 8 8.417 -8.358 -6.596 1.00 0.00 N ATOM 90 NH2 ARG A 8 6.395 -8.488 -7.722 1.00 0.00 N ATOM 0 H ARG A 8 4.731 -3.373 -3.036 1.00 0.00 H new ATOM 0 HA ARG A 8 6.187 -3.839 -5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.340 -3.885 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.790 -5.004 -2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.125 -6.212 -4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.465 -6.771 -4.535 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.706 -4.510 -6.326 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.024 -5.615 -6.667 1.00 0.00 H new ATOM 0 HE ARG A 8 6.237 -6.049 -7.295 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.112 -7.799 -6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.566 -9.359 -6.725 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.554 -8.038 -8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.536 -9.489 -7.855 1.00 0.00 H new ATOM 104 N GLN A 9 4.548 -5.725 -3.117 1.00 0.00 N ATOM 105 CA GLN A 9 3.661 -6.870 -3.005 1.00 0.00 C ATOM 106 C GLN A 9 2.469 -6.530 -2.107 1.00 0.00 C ATOM 107 O GLN A 9 1.336 -6.902 -2.409 1.00 0.00 O ATOM 108 CB GLN A 9 4.411 -8.096 -2.479 1.00 0.00 C ATOM 109 CG GLN A 9 5.064 -8.871 -3.625 1.00 0.00 C ATOM 110 CD GLN A 9 4.947 -10.381 -3.402 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.011 -10.876 -2.288 1.00 0.00 O ATOM 112 NE2 GLN A 9 4.773 -11.081 -4.519 1.00 0.00 N ATOM 0 H GLN A 9 4.487 -5.061 -2.345 1.00 0.00 H new ATOM 0 HA GLN A 9 3.286 -7.114 -3.999 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.174 -7.782 -1.766 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.721 -8.747 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.589 -8.601 -4.568 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.115 -8.592 -3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.728 -10.603 -5.419 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.684 -12.096 -4.476 1.00 0.00 H new ATOM 121 N CYS A 10 2.765 -5.829 -1.024 1.00 0.00 N ATOM 122 CA CYS A 10 1.731 -5.435 -0.082 1.00 0.00 C ATOM 123 C CYS A 10 1.332 -3.989 -0.382 1.00 0.00 C ATOM 124 O CYS A 10 0.743 -3.316 0.462 1.00 0.00 O ATOM 125 CB CYS A 10 2.192 -5.610 1.368 1.00 0.00 C ATOM 126 SG CYS A 10 1.407 -4.470 2.565 1.00 0.00 S ATOM 0 H CYS A 10 3.706 -5.523 -0.777 1.00 0.00 H new ATOM 0 HA CYS A 10 0.862 -6.082 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.990 -6.635 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.272 -5.471 1.410 1.00 0.00 H new ATOM 131 N LYS A 11 1.668 -3.556 -1.588 1.00 0.00 N ATOM 132 CA LYS A 11 1.351 -2.202 -2.012 1.00 0.00 C ATOM 133 C LYS A 11 0.661 -2.247 -3.376 1.00 0.00 C ATOM 134 O LYS A 11 0.310 -1.208 -3.933 1.00 0.00 O ATOM 135 CB LYS A 11 2.606 -1.326 -1.985 1.00 0.00 C ATOM 136 CG LYS A 11 3.422 -1.498 -3.268 1.00 0.00 C ATOM 137 CD LYS A 11 3.115 -0.382 -4.269 1.00 0.00 C ATOM 138 CE LYS A 11 3.919 -0.565 -5.557 1.00 0.00 C ATOM 139 NZ LYS A 11 3.326 -1.634 -6.392 1.00 0.00 N ATOM 0 H LYS A 11 2.156 -4.118 -2.285 1.00 0.00 H new ATOM 0 HA LYS A 11 0.651 -1.738 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.322 -0.280 -1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.218 -1.588 -1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.486 -1.495 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.199 -2.466 -3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.049 -0.378 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.349 0.585 -3.824 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.940 0.371 -6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.952 -0.815 -5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.864 -1.722 -7.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.359 -2.536 -5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.337 -1.396 -6.610 1.00 0.00 H new ATOM 153 N LEU A 12 0.486 -3.462 -3.876 1.00 0.00 N ATOM 154 CA LEU A 12 -0.156 -3.656 -5.165 1.00 0.00 C ATOM 155 C LEU A 12 -1.050 -2.453 -5.470 1.00 0.00 C ATOM 156 O LEU A 12 -1.066 -1.957 -6.596 1.00 0.00 O ATOM 157 CB LEU A 12 -0.896 -4.996 -5.197 1.00 0.00 C ATOM 158 CG LEU A 12 -2.198 -5.062 -4.399 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.374 -4.529 -5.219 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.454 -6.480 -3.884 1.00 0.00 C ATOM 0 H LEU A 12 0.778 -4.322 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 12 0.589 -3.709 -5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.117 -5.242 -6.236 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.224 -5.768 -4.823 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.096 -4.416 -3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.287 -4.588 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.186 -3.491 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.489 -5.128 -6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.386 -6.499 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.526 -7.166 -4.728 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.632 -6.786 -3.237 1.00 0.00 H new ATOM 172 N LYS A 13 -1.772 -2.016 -4.448 1.00 0.00 N ATOM 173 CA LYS A 13 -2.665 -0.880 -4.594 1.00 0.00 C ATOM 174 C LYS A 13 -1.917 0.268 -5.275 1.00 0.00 C ATOM 175 O LYS A 13 -0.721 0.163 -5.540 1.00 0.00 O ATOM 176 CB LYS A 13 -3.274 -0.500 -3.242 1.00 0.00 C ATOM 177 CG LYS A 13 -2.518 0.671 -2.610 1.00 0.00 C ATOM 178 CD LYS A 13 -1.301 0.178 -1.825 1.00 0.00 C ATOM 179 CE LYS A 13 -0.032 0.912 -2.261 1.00 0.00 C ATOM 180 NZ LYS A 13 -0.185 2.371 -2.066 1.00 0.00 N ATOM 0 H LYS A 13 -1.756 -2.429 -3.515 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.507 -1.138 -5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.322 -0.232 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.246 -1.359 -2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.197 1.364 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.184 1.223 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.466 0.331 -0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.176 -0.894 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.820 0.550 -1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.177 0.699 -3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.727 2.842 -2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.894 2.738 -2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.495 2.560 -1.091 1.00 0.00 H new ATOM 194 N PRO A 14 -2.673 1.366 -5.547 1.00 0.00 N ATOM 195 CA PRO A 14 -2.094 2.532 -6.193 1.00 0.00 C ATOM 196 C PRO A 14 -1.229 3.328 -5.213 1.00 0.00 C ATOM 197 O PRO A 14 -1.473 3.309 -4.008 1.00 0.00 O ATOM 198 CB PRO A 14 -3.283 3.323 -6.715 1.00 0.00 C ATOM 199 CG PRO A 14 -4.491 2.817 -5.944 1.00 0.00 C ATOM 200 CD PRO A 14 -4.093 1.524 -5.249 1.00 0.00 C ATOM 0 HA PRO A 14 -1.418 2.271 -7.007 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.140 4.392 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.412 3.172 -7.787 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.816 3.558 -5.214 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.330 2.645 -6.619 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.268 1.582 -4.175 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.672 0.679 -5.622 1.00 0.00 H new ATOM 208 N ALA A 15 -0.237 4.008 -5.767 1.00 0.00 N ATOM 209 CA ALA A 15 0.666 4.810 -4.958 1.00 0.00 C ATOM 210 C ALA A 15 -0.152 5.679 -4.001 1.00 0.00 C ATOM 211 O ALA A 15 -1.214 6.182 -4.366 1.00 0.00 O ATOM 212 CB ALA A 15 1.570 5.638 -5.871 1.00 0.00 C ATOM 0 H ALA A 15 -0.038 4.021 -6.767 1.00 0.00 H new ATOM 0 HA ALA A 15 1.311 4.172 -4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.247 6.239 -5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.150 4.972 -6.510 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.959 6.294 -6.491 1.00 0.00 H new ATOM 218 N GLY A 16 0.375 5.829 -2.794 1.00 0.00 N ATOM 219 CA GLY A 16 -0.292 6.629 -1.781 1.00 0.00 C ATOM 220 C GLY A 16 0.661 6.966 -0.633 1.00 0.00 C ATOM 221 O GLY A 16 0.504 6.458 0.477 1.00 0.00 O ATOM 0 H GLY A 16 1.256 5.410 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.668 7.549 -2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.155 6.087 -1.395 1.00 0.00 H new ATOM 225 N THR A 17 1.626 7.820 -0.937 1.00 0.00 N ATOM 226 CA THR A 17 2.605 8.229 0.054 1.00 0.00 C ATOM 227 C THR A 17 2.883 7.086 1.032 1.00 0.00 C ATOM 228 O THR A 17 3.063 5.940 0.621 1.00 0.00 O ATOM 229 CB THR A 17 2.086 9.498 0.736 1.00 0.00 C ATOM 230 OG1 THR A 17 1.714 10.346 -0.349 1.00 0.00 O ATOM 231 CG2 THR A 17 3.193 10.273 1.452 1.00 0.00 C ATOM 0 H THR A 17 1.751 8.241 -1.858 1.00 0.00 H new ATOM 0 HA THR A 17 3.564 8.460 -0.410 1.00 0.00 H new ATOM 0 HB THR A 17 1.308 9.234 1.452 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.365 11.192 0.002 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.771 11.163 1.918 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.643 9.641 2.218 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.955 10.568 0.731 1.00 0.00 H new ATOM 239 N THR A 18 2.909 7.436 2.311 1.00 0.00 N ATOM 240 CA THR A 18 3.161 6.455 3.351 1.00 0.00 C ATOM 241 C THR A 18 2.278 6.727 4.570 1.00 0.00 C ATOM 242 O THR A 18 2.038 7.881 4.920 1.00 0.00 O ATOM 243 CB THR A 18 4.658 6.476 3.669 1.00 0.00 C ATOM 244 OG1 THR A 18 5.241 5.662 2.655 1.00 0.00 O ATOM 245 CG2 THR A 18 4.991 5.745 4.970 1.00 0.00 C ATOM 0 H THR A 18 2.759 8.387 2.649 1.00 0.00 H new ATOM 0 HA THR A 18 2.898 5.451 3.017 1.00 0.00 H new ATOM 0 HB THR A 18 4.999 7.509 3.736 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.611 5.566 1.910 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.065 5.790 5.148 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.466 6.220 5.799 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.680 4.703 4.892 1.00 0.00 H new ATOM 253 N CYS A 19 1.819 5.647 5.183 1.00 0.00 N ATOM 254 CA CYS A 19 0.966 5.756 6.354 1.00 0.00 C ATOM 255 C CYS A 19 -0.021 6.903 6.126 1.00 0.00 C ATOM 256 O CYS A 19 0.075 7.946 6.770 1.00 0.00 O ATOM 257 CB CYS A 19 1.785 5.953 7.632 1.00 0.00 C ATOM 258 SG CYS A 19 3.033 4.653 7.953 1.00 0.00 S ATOM 0 H CYS A 19 2.022 4.691 4.891 1.00 0.00 H new ATOM 0 HA CYS A 19 0.414 4.827 6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.291 6.917 7.577 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.102 5.999 8.481 1.00 0.00 H new ATOM 263 N TRP A 20 -0.945 6.669 5.207 1.00 0.00 N ATOM 264 CA TRP A 20 -1.949 7.670 4.886 1.00 0.00 C ATOM 265 C TRP A 20 -3.327 7.022 5.036 1.00 0.00 C ATOM 266 O TRP A 20 -4.034 7.279 6.011 1.00 0.00 O ATOM 267 CB TRP A 20 -1.712 8.256 3.492 1.00 0.00 C ATOM 268 CG TRP A 20 -2.085 9.735 3.367 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.283 10.262 3.080 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.199 10.861 3.538 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.235 11.640 3.053 1.00 0.00 N ATOM 272 CE2 TRP A 20 -1.929 12.017 3.340 1.00 0.00 C ATOM 273 CE3 TRP A 20 0.171 10.903 3.848 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -1.371 13.299 3.432 1.00 0.00 C ATOM 275 CZ3 TRP A 20 0.711 12.191 3.936 1.00 0.00 C ATOM 276 CH2 TRP A 20 -0.008 13.364 3.741 1.00 0.00 C ATOM 0 H TRP A 20 -1.020 5.802 4.675 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.885 8.515 5.572 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.661 8.134 3.232 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.289 7.684 2.766 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.174 9.681 2.893 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.015 12.267 2.858 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.760 10.012 4.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.961 14.189 3.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.761 12.280 4.172 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.483 14.322 3.828 1.00 0.00 H new ATOM 287 N LYS A 21 -3.668 6.197 4.058 1.00 0.00 N ATOM 288 CA LYS A 21 -4.949 5.511 4.069 1.00 0.00 C ATOM 289 C LYS A 21 -5.976 6.343 3.297 1.00 0.00 C ATOM 290 O LYS A 21 -6.140 7.533 3.562 1.00 0.00 O ATOM 291 CB LYS A 21 -5.372 5.191 5.505 1.00 0.00 C ATOM 292 CG LYS A 21 -6.417 4.073 5.532 1.00 0.00 C ATOM 293 CD LYS A 21 -5.856 2.814 6.198 1.00 0.00 C ATOM 294 CE LYS A 21 -6.926 2.114 7.035 1.00 0.00 C ATOM 295 NZ LYS A 21 -6.331 1.534 8.259 1.00 0.00 N ATOM 0 H LYS A 21 -3.079 5.988 3.252 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.871 4.550 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.500 4.893 6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.779 6.086 5.976 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.302 4.410 6.071 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.733 3.841 4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.481 2.131 5.435 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.010 3.080 6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.707 2.825 7.305 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.400 1.328 6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.072 1.062 8.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.602 0.841 7.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.900 2.291 8.828 1.00 0.00 H new ATOM 309 N THR A 22 -6.637 5.684 2.356 1.00 0.00 N ATOM 310 CA THR A 22 -7.642 6.347 1.544 1.00 0.00 C ATOM 311 C THR A 22 -9.019 6.232 2.200 1.00 0.00 C ATOM 312 O THR A 22 -10.001 6.770 1.690 1.00 0.00 O ATOM 313 CB THR A 22 -7.586 5.746 0.139 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.701 4.342 0.358 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.212 5.910 -0.515 1.00 0.00 C ATOM 0 H THR A 22 -6.496 4.698 2.138 1.00 0.00 H new ATOM 0 HA THR A 22 -7.444 7.416 1.464 1.00 0.00 H new ATOM 0 HB THR A 22 -8.344 6.217 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.358 4.174 1.065 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.227 5.466 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.971 6.970 -0.594 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.458 5.411 0.093 1.00 0.00 H new ATOM 323 N SER A 23 -9.048 5.527 3.323 1.00 0.00 N ATOM 324 CA SER A 23 -10.289 5.335 4.053 1.00 0.00 C ATOM 325 C SER A 23 -10.977 4.050 3.588 1.00 0.00 C ATOM 326 O SER A 23 -11.673 3.399 4.365 1.00 0.00 O ATOM 327 CB SER A 23 -11.224 6.532 3.875 1.00 0.00 C ATOM 328 OG SER A 23 -12.201 6.606 4.910 1.00 0.00 O ATOM 0 H SER A 23 -8.232 5.083 3.744 1.00 0.00 H new ATOM 0 HA SER A 23 -10.052 5.249 5.113 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.638 7.451 3.864 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.724 6.461 2.909 1.00 0.00 H new ATOM 0 HG SER A 23 -12.777 7.385 4.761 1.00 0.00 H new ATOM 334 N LEU A 24 -10.759 3.726 2.322 1.00 0.00 N ATOM 335 CA LEU A 24 -11.348 2.529 1.744 1.00 0.00 C ATOM 336 C LEU A 24 -10.252 1.488 1.510 1.00 0.00 C ATOM 337 O LEU A 24 -10.261 0.424 2.128 1.00 0.00 O ATOM 338 CB LEU A 24 -12.143 2.880 0.485 1.00 0.00 C ATOM 339 CG LEU A 24 -12.846 1.712 -0.210 1.00 0.00 C ATOM 340 CD1 LEU A 24 -14.216 2.138 -0.744 1.00 0.00 C ATOM 341 CD2 LEU A 24 -11.965 1.115 -1.307 1.00 0.00 C ATOM 0 H LEU A 24 -10.183 4.271 1.680 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.066 2.085 2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -12.893 3.625 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.466 3.348 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.016 0.928 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.695 1.290 -1.234 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.839 2.479 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.091 2.948 -1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.489 0.287 -1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.742 1.880 -2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.035 0.752 -0.869 1.00 0.00 H new ATOM 353 N THR A 25 -9.337 1.829 0.616 1.00 0.00 N ATOM 354 CA THR A 25 -8.237 0.937 0.292 1.00 0.00 C ATOM 355 C THR A 25 -7.215 0.915 1.431 1.00 0.00 C ATOM 356 O THR A 25 -7.173 -0.035 2.213 1.00 0.00 O ATOM 357 CB THR A 25 -7.644 1.381 -1.046 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.278 0.539 -2.003 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.159 1.039 -1.172 1.00 0.00 C ATOM 0 H THR A 25 -9.334 2.712 0.105 1.00 0.00 H new ATOM 0 HA THR A 25 -8.582 -0.091 0.185 1.00 0.00 H new ATOM 0 HB THR A 25 -7.778 2.456 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.952 0.761 -2.900 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.789 1.376 -2.140 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.602 1.536 -0.378 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.026 -0.040 -1.088 1.00 0.00 H new ATOM 367 N SER A 26 -6.418 1.971 1.489 1.00 0.00 N ATOM 368 CA SER A 26 -5.399 2.085 2.519 1.00 0.00 C ATOM 369 C SER A 26 -4.024 2.279 1.878 1.00 0.00 C ATOM 370 O SER A 26 -3.216 1.351 1.841 1.00 0.00 O ATOM 371 CB SER A 26 -5.393 0.853 3.426 1.00 0.00 C ATOM 372 OG SER A 26 -6.593 0.745 4.189 1.00 0.00 O ATOM 0 H SER A 26 -6.457 2.756 0.839 1.00 0.00 H new ATOM 0 HA SER A 26 -5.631 2.955 3.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.268 -0.043 2.819 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.538 0.903 4.100 1.00 0.00 H new ATOM 0 HG SER A 26 -7.255 0.226 3.686 1.00 0.00 H new ATOM 378 N HIS A 27 -3.801 3.489 1.386 1.00 0.00 N ATOM 379 CA HIS A 27 -2.538 3.815 0.746 1.00 0.00 C ATOM 380 C HIS A 27 -1.381 3.322 1.616 1.00 0.00 C ATOM 381 O HIS A 27 -0.726 2.334 1.284 1.00 0.00 O ATOM 382 CB HIS A 27 -2.454 5.312 0.442 1.00 0.00 C ATOM 383 CG HIS A 27 -3.236 5.734 -0.780 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.547 7.056 -1.050 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.767 4.997 -1.797 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.232 7.100 -2.183 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.369 5.824 -2.643 1.00 0.00 N ATOM 0 H HIS A 27 -4.474 4.255 1.418 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.470 3.304 -0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.819 5.869 1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.408 5.587 0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.708 3.923 -1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.615 7.991 -2.659 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.854 5.550 -3.497 1.00 0.00 H new ATOM 396 N TYR A 28 -1.161 4.033 2.714 1.00 0.00 N ATOM 397 CA TYR A 28 -0.094 3.679 3.632 1.00 0.00 C ATOM 398 C TYR A 28 1.075 3.027 2.892 1.00 0.00 C ATOM 399 O TYR A 28 1.554 1.966 3.290 1.00 0.00 O ATOM 400 CB TYR A 28 -0.695 2.664 4.606 1.00 0.00 C ATOM 401 CG TYR A 28 -1.122 3.265 5.948 1.00 0.00 C ATOM 402 CD1 TYR A 28 -2.077 4.260 5.984 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.551 2.812 7.121 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.478 4.826 7.246 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.954 3.378 8.381 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.897 4.357 8.383 1.00 0.00 C ATOM 407 OH TYR A 28 -2.276 4.891 9.574 1.00 0.00 O ATOM 0 H TYR A 28 -1.704 4.852 2.987 1.00 0.00 H new ATOM 0 HA TYR A 28 0.288 4.567 4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.561 2.195 4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.035 1.875 4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.523 4.614 5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.197 2.034 7.093 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.224 5.606 7.289 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.516 3.032 9.306 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.779 4.459 10.299 1.00 0.00 H new ATOM 417 N CYS A 29 1.502 3.688 1.827 1.00 0.00 N ATOM 418 CA CYS A 29 2.606 3.186 1.026 1.00 0.00 C ATOM 419 C CYS A 29 2.478 3.763 -0.385 1.00 0.00 C ATOM 420 O CYS A 29 1.602 4.586 -0.646 1.00 0.00 O ATOM 421 CB CYS A 29 2.646 1.657 1.015 1.00 0.00 C ATOM 422 SG CYS A 29 3.897 0.914 2.126 1.00 0.00 S ATOM 0 H CYS A 29 1.103 4.568 1.499 1.00 0.00 H new ATOM 0 HA CYS A 29 3.551 3.507 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.662 1.280 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.839 1.320 -0.003 1.00 0.00 H new ATOM 427 N THR A 30 3.365 3.310 -1.258 1.00 0.00 N ATOM 428 CA THR A 30 3.363 3.772 -2.636 1.00 0.00 C ATOM 429 C THR A 30 3.941 2.698 -3.560 1.00 0.00 C ATOM 430 O THR A 30 3.432 2.478 -4.658 1.00 0.00 O ATOM 431 CB THR A 30 4.125 5.096 -2.692 1.00 0.00 C ATOM 432 OG1 THR A 30 4.556 5.193 -4.047 1.00 0.00 O ATOM 433 CG2 THR A 30 5.427 5.057 -1.889 1.00 0.00 C ATOM 0 H THR A 30 4.090 2.628 -1.038 1.00 0.00 H new ATOM 0 HA THR A 30 2.348 3.950 -2.992 1.00 0.00 H new ATOM 0 HB THR A 30 3.489 5.896 -2.314 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.058 6.025 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.929 6.022 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.204 4.843 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.077 4.279 -2.288 1.00 0.00 H new ATOM 441 N GLY A 31 4.998 2.057 -3.080 1.00 0.00 N ATOM 442 CA GLY A 31 5.651 1.011 -3.848 1.00 0.00 C ATOM 443 C GLY A 31 7.168 1.058 -3.659 1.00 0.00 C ATOM 444 O GLY A 31 7.807 2.060 -3.983 1.00 0.00 O ATOM 0 H GLY A 31 5.418 2.242 -2.169 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.272 0.037 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.409 1.126 -4.905 1.00 0.00 H new ATOM 448 N LYS A 32 7.701 -0.035 -3.135 1.00 0.00 N ATOM 449 CA LYS A 32 9.132 -0.131 -2.900 1.00 0.00 C ATOM 450 C LYS A 32 9.653 1.219 -2.402 1.00 0.00 C ATOM 451 O LYS A 32 10.299 1.952 -3.150 1.00 0.00 O ATOM 452 CB LYS A 32 9.848 -0.643 -4.150 1.00 0.00 C ATOM 453 CG LYS A 32 9.428 0.152 -5.388 1.00 0.00 C ATOM 454 CD LYS A 32 8.047 -0.287 -5.880 1.00 0.00 C ATOM 455 CE LYS A 32 8.145 -0.981 -7.239 1.00 0.00 C ATOM 456 NZ LYS A 32 7.032 -1.942 -7.412 1.00 0.00 N ATOM 0 H LYS A 32 7.168 -0.862 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 32 9.342 -0.863 -2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.927 -0.566 -4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.620 -1.699 -4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.413 1.216 -5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.162 0.011 -6.181 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.596 -0.963 -5.154 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.392 0.581 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.119 -0.238 -8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.099 -1.502 -7.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.393 -2.817 -7.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.614 -2.160 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.306 -1.525 -8.029 1.00 0.00 H new ATOM 470 N SER A 33 9.355 1.506 -1.143 1.00 0.00 N ATOM 471 CA SER A 33 9.786 2.753 -0.538 1.00 0.00 C ATOM 472 C SER A 33 8.830 3.145 0.591 1.00 0.00 C ATOM 473 O SER A 33 8.550 4.326 0.790 1.00 0.00 O ATOM 474 CB SER A 33 9.864 3.872 -1.578 1.00 0.00 C ATOM 475 OG SER A 33 11.156 3.959 -2.173 1.00 0.00 O ATOM 0 H SER A 33 8.820 0.895 -0.526 1.00 0.00 H new ATOM 0 HA SER A 33 10.784 2.606 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.119 3.698 -2.354 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.617 4.823 -1.106 1.00 0.00 H new ATOM 0 HG SER A 33 11.226 3.305 -2.900 1.00 0.00 H new ATOM 481 N CYS A 34 8.356 2.131 1.300 1.00 0.00 N ATOM 482 CA CYS A 34 7.438 2.354 2.404 1.00 0.00 C ATOM 483 C CYS A 34 7.634 1.234 3.427 1.00 0.00 C ATOM 484 O CYS A 34 8.698 0.616 3.480 1.00 0.00 O ATOM 485 CB CYS A 34 5.987 2.440 1.925 1.00 0.00 C ATOM 486 SG CYS A 34 5.180 0.824 1.626 1.00 0.00 S ATOM 0 H CYS A 34 8.591 1.153 1.131 1.00 0.00 H new ATOM 0 HA CYS A 34 7.656 3.314 2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.406 2.989 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.957 3.021 1.003 1.00 0.00 H new ATOM 491 N ASP A 35 6.594 1.004 4.214 1.00 0.00 N ATOM 492 CA ASP A 35 6.639 -0.031 5.233 1.00 0.00 C ATOM 493 C ASP A 35 5.409 0.092 6.132 1.00 0.00 C ATOM 494 O ASP A 35 5.500 -0.096 7.345 1.00 0.00 O ATOM 495 CB ASP A 35 7.884 0.115 6.111 1.00 0.00 C ATOM 496 CG ASP A 35 8.636 -1.188 6.388 1.00 0.00 C ATOM 497 OD1 ASP A 35 8.326 -2.240 5.808 1.00 0.00 O ATOM 498 OD2 ASP A 35 9.590 -1.094 7.251 1.00 0.00 O ATOM 0 H ASP A 35 5.714 1.517 4.167 1.00 0.00 H new ATOM 0 HA ASP A 35 6.663 -0.998 4.731 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.567 0.817 5.633 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.589 0.556 7.063 1.00 0.00 H new ATOM 504 N CYS A 36 4.284 0.403 5.505 1.00 0.00 N ATOM 505 CA CYS A 36 3.037 0.552 6.233 1.00 0.00 C ATOM 506 C CYS A 36 1.985 -0.346 5.577 1.00 0.00 C ATOM 507 O CYS A 36 2.082 -0.653 4.389 1.00 0.00 O ATOM 508 CB CYS A 36 2.584 2.013 6.288 1.00 0.00 C ATOM 509 SG CYS A 36 2.518 2.733 7.970 1.00 0.00 S ATOM 0 H CYS A 36 4.211 0.556 4.499 1.00 0.00 H new ATOM 0 HA CYS A 36 3.181 0.245 7.269 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.260 2.612 5.678 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.595 2.089 5.836 1.00 0.00 H new ATOM 514 N PRO A 37 0.982 -0.752 6.398 1.00 0.00 N ATOM 515 CA PRO A 37 -0.086 -1.609 5.910 1.00 0.00 C ATOM 516 C PRO A 37 -1.068 -0.819 5.042 1.00 0.00 C ATOM 517 O PRO A 37 -1.452 0.296 5.391 1.00 0.00 O ATOM 518 CB PRO A 37 -0.729 -2.187 7.160 1.00 0.00 C ATOM 519 CG PRO A 37 -0.306 -1.280 8.304 1.00 0.00 C ATOM 520 CD PRO A 37 0.835 -0.407 7.810 1.00 0.00 C ATOM 0 HA PRO A 37 0.277 -2.406 5.261 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.814 -2.214 7.064 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.398 -3.211 7.331 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.143 -0.664 8.632 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.010 -1.872 9.163 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.608 0.651 7.937 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.753 -0.605 8.364 1.00 0.00 H new ATOM 528 N LEU A 38 -1.446 -1.429 3.929 1.00 0.00 N ATOM 529 CA LEU A 38 -2.377 -0.797 3.008 1.00 0.00 C ATOM 530 C LEU A 38 -3.570 -1.726 2.780 1.00 0.00 C ATOM 531 O LEU A 38 -3.742 -2.265 1.688 1.00 0.00 O ATOM 532 CB LEU A 38 -1.660 -0.387 1.720 1.00 0.00 C ATOM 533 CG LEU A 38 -0.671 -1.406 1.150 1.00 0.00 C ATOM 534 CD1 LEU A 38 -1.271 -2.142 -0.050 1.00 0.00 C ATOM 535 CD2 LEU A 38 0.663 -0.740 0.805 1.00 0.00 C ATOM 0 H LEU A 38 -1.125 -2.354 3.643 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.769 0.126 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.412 -0.176 0.960 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.125 0.544 1.906 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.470 -2.153 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.547 -2.860 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.174 -2.668 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.520 -1.423 -0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.348 -1.486 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.499 0.041 0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.094 -0.300 1.705 1.00 0.00 H new ATOM 547 N TYR A 39 -4.367 -1.884 3.828 1.00 0.00 N ATOM 548 CA TYR A 39 -5.539 -2.739 3.754 1.00 0.00 C ATOM 549 C TYR A 39 -6.491 -2.463 4.921 1.00 0.00 C ATOM 550 O TYR A 39 -6.052 -2.122 6.019 1.00 0.00 O ATOM 551 CB TYR A 39 -5.023 -4.174 3.861 1.00 0.00 C ATOM 552 CG TYR A 39 -6.100 -5.240 3.650 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.473 -5.599 2.371 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.697 -5.844 4.738 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.486 -6.603 2.171 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.711 -6.846 4.538 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.055 -7.178 3.264 1.00 0.00 C ATOM 558 OH TYR A 39 -9.012 -8.124 3.075 1.00 0.00 O ATOM 0 H TYR A 39 -4.223 -1.434 4.732 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.087 -2.561 2.829 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.232 -4.321 3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.574 -4.315 4.844 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.005 -5.127 1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.403 -5.565 5.739 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.787 -6.893 1.175 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.188 -7.324 5.381 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.328 -8.448 3.944 1.00 0.00 H new ATOM 568 N PRO A 40 -7.811 -2.625 4.637 1.00 0.00 N ATOM 569 CA PRO A 40 -8.829 -2.400 5.649 1.00 0.00 C ATOM 570 C PRO A 40 -8.867 -3.552 6.655 1.00 0.00 C ATOM 571 O PRO A 40 -9.428 -4.610 6.371 1.00 0.00 O ATOM 572 CB PRO A 40 -10.127 -2.244 4.875 1.00 0.00 C ATOM 573 CG PRO A 40 -9.869 -2.847 3.502 1.00 0.00 C ATOM 574 CD PRO A 40 -8.367 -3.028 3.348 1.00 0.00 C ATOM 0 HA PRO A 40 -8.632 -1.514 6.253 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.946 -2.757 5.379 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -10.410 -1.194 4.794 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.381 -3.804 3.403 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.257 -2.195 2.719 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.115 -4.062 3.114 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.975 -2.413 2.538 1.00 0.00 H new ATOM 582 N GLY A 41 -8.265 -3.309 7.809 1.00 0.00 N ATOM 583 CA GLY A 41 -8.224 -4.312 8.858 1.00 0.00 C ATOM 584 C GLY A 41 -8.814 -3.770 10.161 1.00 0.00 C ATOM 585 O GLY A 41 -8.175 -3.829 11.210 1.00 0.00 O ATOM 0 H GLY A 41 -7.801 -2.431 8.041 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.780 -5.195 8.543 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.194 -4.627 9.025 1.00 0.00 H new TER 589 GLY A 41