USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 1 PHE N :NH3+ -125:sc= 0.124 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -122:sc= 0.448 USER MOD Set 1.3: A 6 TYR OH : rot 30:sc= -0.228 USER MOD Set 1.4: A 10 CYS SG : rot 88:sc= -1.27 USER MOD Set 1.5: A 19 HIS : no HE2:sc= -3.25 K(o=-5.9,f=-7.2) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -1.48 K(o=-5.9,f=-11) USER MOD Set 1.7: A 23 CYS SG : rot 78:sc= -0.278 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.21) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.328 1.545 4.290 1.00 0.00 N ATOM 2 CA PHE A 1 -2.722 0.181 4.728 1.00 0.00 C ATOM 3 C PHE A 1 -3.100 -0.694 3.537 1.00 0.00 C ATOM 4 O PHE A 1 -3.972 -0.337 2.744 1.00 0.00 O ATOM 5 CB PHE A 1 -3.906 0.301 5.690 1.00 0.00 C ATOM 6 CG PHE A 1 -3.500 0.362 7.135 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.975 1.524 7.674 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.646 -0.746 7.955 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.601 1.583 9.003 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.274 -0.695 9.286 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.751 0.471 9.809 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.381 1.768 4.658 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.314 1.585 3.251 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.013 2.238 4.654 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.876 -0.292 5.228 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.476 1.197 5.443 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.571 -0.550 5.543 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.856 2.396 7.048 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.055 -1.660 7.550 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.193 2.496 9.411 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.392 -1.565 9.915 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.459 0.514 10.848 1.00 0.00 H new ATOM 23 N VAL A 2 -2.437 -1.839 3.416 1.00 0.00 N ATOM 24 CA VAL A 2 -2.703 -2.765 2.322 1.00 0.00 C ATOM 25 C VAL A 2 -4.160 -3.220 2.329 1.00 0.00 C ATOM 26 O VAL A 2 -4.738 -3.502 1.280 1.00 0.00 O ATOM 27 CB VAL A 2 -1.785 -4.001 2.398 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.025 -4.772 3.688 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.993 -4.899 1.186 1.00 0.00 C ATOM 0 H VAL A 2 -1.711 -2.148 4.063 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.500 -2.229 1.395 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.750 -3.658 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.367 -5.640 3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.817 -4.127 4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.063 -5.102 3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.336 -5.766 1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.030 -5.232 1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.762 -4.343 0.277 1.00 0.00 H new ATOM 39 N SER A 3 -4.747 -3.288 3.520 1.00 0.00 N ATOM 40 CA SER A 3 -6.135 -3.708 3.665 1.00 0.00 C ATOM 41 C SER A 3 -7.081 -2.689 3.035 1.00 0.00 C ATOM 42 O SER A 3 -8.154 -3.044 2.547 1.00 0.00 O ATOM 43 CB SER A 3 -6.482 -3.896 5.143 1.00 0.00 C ATOM 44 OG SER A 3 -5.682 -4.908 5.730 1.00 0.00 O ATOM 0 H SER A 3 -4.282 -3.057 4.398 1.00 0.00 H new ATOM 0 HA SER A 3 -6.256 -4.659 3.147 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.335 -2.957 5.677 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.535 -4.158 5.242 1.00 0.00 H new ATOM 0 HG SER A 3 -5.922 -5.008 6.675 1.00 0.00 H new ATOM 50 N THR A 4 -6.676 -1.424 3.049 1.00 0.00 N ATOM 51 CA THR A 4 -7.488 -0.355 2.480 1.00 0.00 C ATOM 52 C THR A 4 -6.859 0.188 1.199 1.00 0.00 C ATOM 53 O THR A 4 -7.059 1.350 0.845 1.00 0.00 O ATOM 54 CB THR A 4 -7.664 0.775 3.495 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.406 1.236 3.955 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.476 0.372 4.706 1.00 0.00 C ATOM 0 H THR A 4 -5.790 -1.114 3.448 1.00 0.00 H new ATOM 0 HA THR A 4 -8.466 -0.769 2.234 1.00 0.00 H new ATOM 0 HB THR A 4 -8.202 1.559 2.963 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.539 1.960 4.602 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.562 1.220 5.385 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.471 0.058 4.389 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.981 -0.454 5.218 1.00 0.00 H new ATOM 64 N CYS A 5 -6.101 -0.658 0.510 1.00 0.00 N ATOM 65 CA CYS A 5 -5.446 -0.259 -0.731 1.00 0.00 C ATOM 66 C CYS A 5 -6.477 0.056 -1.810 1.00 0.00 C ATOM 67 O CYS A 5 -7.609 -0.424 -1.759 1.00 0.00 O ATOM 68 CB CYS A 5 -4.504 -1.363 -1.213 1.00 0.00 C ATOM 69 SG CYS A 5 -3.638 -0.978 -2.769 1.00 0.00 S ATOM 0 H CYS A 5 -5.925 -1.623 0.789 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.865 0.642 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.764 -1.558 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.076 -2.281 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 5 -3.916 -1.886 -3.657 1.00 0.00 H new ATOM 74 N TYR A 6 -6.080 0.868 -2.783 1.00 0.00 N ATOM 75 CA TYR A 6 -6.971 1.248 -3.874 1.00 0.00 C ATOM 76 C TYR A 6 -6.826 0.297 -5.057 1.00 0.00 C ATOM 77 O TYR A 6 -7.818 -0.157 -5.625 1.00 0.00 O ATOM 78 CB TYR A 6 -6.685 2.684 -4.319 1.00 0.00 C ATOM 79 CG TYR A 6 -5.269 2.899 -4.804 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.255 3.239 -3.918 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.948 2.763 -6.148 1.00 0.00 C ATOM 82 CE1 TYR A 6 -2.960 3.437 -4.358 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.655 2.959 -6.596 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.665 3.296 -5.698 1.00 0.00 C ATOM 85 OH TYR A 6 -1.377 3.492 -6.139 1.00 0.00 O ATOM 0 H TYR A 6 -5.147 1.276 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.996 1.186 -3.508 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.378 2.953 -5.117 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.881 3.359 -3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.482 3.350 -2.868 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.721 2.500 -6.855 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.183 3.701 -3.656 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.422 2.849 -7.645 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.747 3.251 -5.428 1.00 0.00 H new ATOM 95 N LEU A 7 -5.583 -0.001 -5.424 1.00 0.00 N ATOM 96 CA LEU A 7 -5.313 -0.899 -6.542 1.00 0.00 C ATOM 97 C LEU A 7 -5.180 -2.343 -6.062 1.00 0.00 C ATOM 98 O LEU A 7 -4.683 -2.597 -4.965 1.00 0.00 O ATOM 99 CB LEU A 7 -4.038 -0.471 -7.271 1.00 0.00 C ATOM 100 CG LEU A 7 -2.761 -0.515 -6.428 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.185 -1.921 -6.407 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.737 0.477 -6.962 1.00 0.00 C ATOM 0 H LEU A 7 -4.749 0.365 -4.965 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.154 -0.842 -7.233 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.903 -1.114 -8.141 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.174 0.544 -7.643 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.012 -0.233 -5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.278 -1.933 -5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.916 -2.607 -5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.948 -2.232 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.835 0.433 -6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.490 0.225 -7.993 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.152 1.484 -6.924 1.00 0.00 H new ATOM 114 N PRO A 8 -5.625 -3.311 -6.880 1.00 0.00 N ATOM 115 CA PRO A 8 -5.554 -4.733 -6.533 1.00 0.00 C ATOM 116 C PRO A 8 -4.142 -5.295 -6.673 1.00 0.00 C ATOM 117 O PRO A 8 -3.210 -4.575 -7.028 1.00 0.00 O ATOM 118 CB PRO A 8 -6.491 -5.385 -7.547 1.00 0.00 C ATOM 119 CG PRO A 8 -6.433 -4.494 -8.738 1.00 0.00 C ATOM 120 CD PRO A 8 -6.235 -3.098 -8.208 1.00 0.00 C ATOM 0 HA PRO A 8 -5.829 -4.916 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.168 -6.397 -7.792 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.506 -5.461 -7.157 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.614 -4.780 -9.398 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.352 -4.563 -9.321 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.585 -2.511 -8.858 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.180 -2.560 -8.133 1.00 0.00 H new ATOM 128 N LYS A 9 -3.994 -6.586 -6.393 1.00 0.00 N ATOM 129 CA LYS A 9 -2.698 -7.245 -6.489 1.00 0.00 C ATOM 130 C LYS A 9 -1.683 -6.595 -5.553 1.00 0.00 C ATOM 131 O LYS A 9 -0.508 -6.460 -5.892 1.00 0.00 O ATOM 132 CB LYS A 9 -2.184 -7.197 -7.929 1.00 0.00 C ATOM 133 CG LYS A 9 -3.208 -7.651 -8.957 1.00 0.00 C ATOM 134 CD LYS A 9 -3.029 -9.118 -9.311 1.00 0.00 C ATOM 135 CE LYS A 9 -3.284 -9.369 -10.790 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.866 -10.717 -11.031 1.00 0.00 N ATOM 0 H LYS A 9 -4.756 -7.196 -6.098 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.826 -8.285 -6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.875 -6.178 -8.162 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.297 -7.825 -8.010 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.213 -7.490 -8.567 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.115 -7.044 -9.858 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.017 -9.434 -9.056 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.712 -9.723 -8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.961 -8.607 -11.176 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.348 -9.273 -11.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.025 -10.849 -12.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.209 -11.446 -10.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.771 -10.800 -10.526 1.00 0.00 H new ATOM 150 N CYS A 10 -2.146 -6.194 -4.374 1.00 0.00 N ATOM 151 CA CYS A 10 -1.279 -5.558 -3.387 1.00 0.00 C ATOM 152 C CYS A 10 -1.227 -6.376 -2.102 1.00 0.00 C ATOM 153 O CYS A 10 -0.166 -6.537 -1.499 1.00 0.00 O ATOM 154 CB CYS A 10 -1.768 -4.140 -3.086 1.00 0.00 C ATOM 155 SG CYS A 10 -0.429 -2.922 -2.875 1.00 0.00 S ATOM 0 H CYS A 10 -3.117 -6.298 -4.078 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.273 -5.506 -3.803 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.419 -3.812 -3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.373 -4.160 -2.179 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.109 -2.424 -4.032 1.00 0.00 H new ATOM 160 N ALA A 11 -2.380 -6.891 -1.686 1.00 0.00 N ATOM 161 CA ALA A 11 -2.464 -7.693 -0.471 1.00 0.00 C ATOM 162 C ALA A 11 -2.205 -9.166 -0.767 1.00 0.00 C ATOM 163 O ALA A 11 -3.086 -9.877 -1.252 1.00 0.00 O ATOM 164 CB ALA A 11 -3.827 -7.516 0.183 1.00 0.00 C ATOM 0 H ALA A 11 -3.268 -6.767 -2.172 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.694 -7.347 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.877 -8.120 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.975 -6.467 0.438 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.607 -7.835 -0.509 1.00 0.00 H new ATOM 170 N ALA A 12 -0.991 -9.619 -0.472 1.00 0.00 N ATOM 171 CA ALA A 12 -0.615 -11.008 -0.708 1.00 0.00 C ATOM 172 C ALA A 12 -0.435 -11.758 0.608 1.00 0.00 C ATOM 173 O ALA A 12 -0.680 -12.962 0.686 1.00 0.00 O ATOM 174 CB ALA A 12 0.659 -11.076 -1.535 1.00 0.00 C ATOM 0 H ALA A 12 -0.251 -9.044 -0.069 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.421 -11.488 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.928 -12.119 -1.704 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.497 -10.583 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.466 -10.575 -1.001 1.00 0.00 H new ATOM 180 N ALA A 13 -0.005 -11.039 1.640 1.00 0.00 N ATOM 181 CA ALA A 13 0.208 -11.637 2.952 1.00 0.00 C ATOM 182 C ALA A 13 -0.071 -10.633 4.065 1.00 0.00 C ATOM 183 O ALA A 13 0.540 -10.690 5.132 1.00 0.00 O ATOM 184 CB ALA A 13 1.628 -12.171 3.063 1.00 0.00 C ATOM 0 H ALA A 13 0.203 -10.041 1.592 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.490 -12.466 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.774 -12.615 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.793 -12.927 2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.336 -11.354 2.925 1.00 0.00 H new ATOM 190 N ALA A 14 -0.996 -9.715 3.809 1.00 0.00 N ATOM 191 CA ALA A 14 -1.357 -8.699 4.791 1.00 0.00 C ATOM 192 C ALA A 14 -0.149 -7.848 5.169 1.00 0.00 C ATOM 193 O ALA A 14 -0.050 -7.358 6.294 1.00 0.00 O ATOM 194 CB ALA A 14 -1.954 -9.350 6.028 1.00 0.00 C ATOM 0 H ALA A 14 -1.510 -9.653 2.930 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.104 -8.044 4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.219 -8.580 6.753 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.847 -9.909 5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.224 -10.029 6.470 1.00 0.00 H new ATOM 200 N ASN A 15 0.769 -7.676 4.222 1.00 0.00 N ATOM 201 CA ASN A 15 1.970 -6.885 4.457 1.00 0.00 C ATOM 202 C ASN A 15 1.727 -5.416 4.125 1.00 0.00 C ATOM 203 O ASN A 15 1.445 -5.067 2.979 1.00 0.00 O ATOM 204 CB ASN A 15 3.132 -7.423 3.621 1.00 0.00 C ATOM 205 CG ASN A 15 3.913 -8.503 4.344 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.347 -9.503 4.788 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.220 -8.308 4.466 1.00 0.00 N ATOM 0 H ASN A 15 0.703 -8.074 3.285 1.00 0.00 H new ATOM 0 HA ASN A 15 2.225 -6.963 5.514 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.747 -7.823 2.683 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.803 -6.603 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.797 -9.001 4.943 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.648 -7.465 4.083 1.00 0.00 H new ATOM 214 N VAL A 16 1.838 -4.560 5.136 1.00 0.00 N ATOM 215 CA VAL A 16 1.631 -3.129 4.951 1.00 0.00 C ATOM 216 C VAL A 16 2.765 -2.510 4.141 1.00 0.00 C ATOM 217 O VAL A 16 2.531 -1.689 3.254 1.00 0.00 O ATOM 218 CB VAL A 16 1.513 -2.398 6.303 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.793 -2.552 7.110 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.179 -0.929 6.092 1.00 0.00 C ATOM 0 H VAL A 16 2.070 -4.833 6.091 1.00 0.00 H new ATOM 0 HA VAL A 16 0.695 -3.012 4.404 1.00 0.00 H new ATOM 0 HB VAL A 16 0.699 -2.853 6.868 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.689 -2.029 8.061 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.981 -3.609 7.296 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.628 -2.128 6.552 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.100 -0.431 7.059 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.967 -0.458 5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.230 -0.844 5.562 1.00 0.00 H new ATOM 230 N ALA A 17 3.995 -2.908 4.453 1.00 0.00 N ATOM 231 CA ALA A 17 5.163 -2.391 3.752 1.00 0.00 C ATOM 232 C ALA A 17 5.072 -2.674 2.257 1.00 0.00 C ATOM 233 O ALA A 17 5.282 -1.784 1.433 1.00 0.00 O ATOM 234 CB ALA A 17 6.435 -2.994 4.330 1.00 0.00 C ATOM 0 H ALA A 17 4.207 -3.586 5.185 1.00 0.00 H new ATOM 0 HA ALA A 17 5.192 -1.310 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.300 -2.599 3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.512 -2.737 5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.406 -4.078 4.221 1.00 0.00 H new ATOM 240 N ALA A 18 4.753 -3.917 1.913 1.00 0.00 N ATOM 241 CA ALA A 18 4.627 -4.318 0.516 1.00 0.00 C ATOM 242 C ALA A 18 3.582 -3.474 -0.209 1.00 0.00 C ATOM 243 O ALA A 18 3.578 -3.396 -1.438 1.00 0.00 O ATOM 244 CB ALA A 18 4.274 -5.794 0.422 1.00 0.00 C ATOM 0 H ALA A 18 4.577 -4.665 2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 5.588 -4.153 0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.183 -6.080 -0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.058 -6.386 0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.327 -5.975 0.931 1.00 0.00 H new ATOM 250 N HIS A 19 2.694 -2.845 0.557 1.00 0.00 N ATOM 251 CA HIS A 19 1.646 -2.011 -0.014 1.00 0.00 C ATOM 252 C HIS A 19 2.134 -0.574 -0.198 1.00 0.00 C ATOM 253 O HIS A 19 2.243 -0.084 -1.322 1.00 0.00 O ATOM 254 CB HIS A 19 0.401 -2.048 0.886 1.00 0.00 C ATOM 255 CG HIS A 19 -0.483 -0.840 0.777 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.084 -0.493 -0.408 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.831 0.059 1.729 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.780 0.601 -0.155 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.658 0.973 1.128 1.00 0.00 N ATOM 0 H HIS A 19 2.681 -2.899 1.576 1.00 0.00 H new ATOM 0 HA HIS A 19 1.384 -2.404 -0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.184 -2.934 0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.721 -2.156 1.922 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.008 -0.980 -1.301 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.517 0.056 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.372 1.129 -0.888 1.00 0.00 H new ATOM 267 N ILE A 20 2.421 0.095 0.913 1.00 0.00 N ATOM 268 CA ILE A 20 2.888 1.477 0.880 1.00 0.00 C ATOM 269 C ILE A 20 4.205 1.616 0.115 1.00 0.00 C ATOM 270 O ILE A 20 4.556 2.706 -0.333 1.00 0.00 O ATOM 271 CB ILE A 20 3.069 2.041 2.304 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.435 3.526 2.248 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.132 1.255 3.057 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.107 4.276 3.521 1.00 0.00 C ATOM 0 H ILE A 20 2.338 -0.298 1.851 1.00 0.00 H new ATOM 0 HA ILE A 20 2.120 2.049 0.360 1.00 0.00 H new ATOM 0 HB ILE A 20 2.125 1.940 2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.501 3.622 2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.908 3.991 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.247 1.667 4.060 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.831 0.210 3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.081 1.325 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.393 5.322 3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.037 4.211 3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.655 3.836 4.354 1.00 0.00 H new ATOM 286 N THR A 21 4.934 0.511 -0.031 1.00 0.00 N ATOM 287 CA THR A 21 6.212 0.527 -0.740 1.00 0.00 C ATOM 288 C THR A 21 6.085 1.235 -2.088 1.00 0.00 C ATOM 289 O THR A 21 6.902 2.088 -2.432 1.00 0.00 O ATOM 290 CB THR A 21 6.727 -0.897 -0.950 1.00 0.00 C ATOM 291 OG1 THR A 21 7.941 -0.888 -1.680 1.00 0.00 O ATOM 292 CG2 THR A 21 5.752 -1.783 -1.693 1.00 0.00 C ATOM 0 H THR A 21 4.663 -0.403 0.331 1.00 0.00 H new ATOM 0 HA THR A 21 6.925 1.077 -0.126 1.00 0.00 H new ATOM 0 HB THR A 21 6.870 -1.303 0.051 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.256 -1.808 -1.803 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.180 -2.779 -1.808 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.821 -1.851 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.552 -1.359 -2.677 1.00 0.00 H new ATOM 300 N HIS A 22 5.054 0.874 -2.844 1.00 0.00 N ATOM 301 CA HIS A 22 4.819 1.476 -4.152 1.00 0.00 C ATOM 302 C HIS A 22 3.592 2.382 -4.122 1.00 0.00 C ATOM 303 O HIS A 22 3.507 3.353 -4.873 1.00 0.00 O ATOM 304 CB HIS A 22 4.640 0.389 -5.213 1.00 0.00 C ATOM 305 CG HIS A 22 3.446 -0.484 -4.982 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.528 -1.733 -4.402 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.135 -0.283 -5.255 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.319 -2.262 -4.330 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.457 -1.403 -4.840 1.00 0.00 N ATOM 0 H HIS A 22 4.368 0.169 -2.574 1.00 0.00 H new ATOM 0 HA HIS A 22 5.689 2.082 -4.407 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.551 0.860 -6.192 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.535 -0.233 -5.238 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.387 -2.178 -4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.703 0.594 -5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.078 -3.233 -3.923 1.00 0.00 H new ATOM 318 N CYS A 23 2.644 2.058 -3.247 1.00 0.00 N ATOM 319 CA CYS A 23 1.423 2.843 -3.119 1.00 0.00 C ATOM 320 C CYS A 23 1.667 4.100 -2.290 1.00 0.00 C ATOM 321 O CYS A 23 2.124 4.024 -1.150 1.00 0.00 O ATOM 322 CB CYS A 23 0.317 2.003 -2.478 1.00 0.00 C ATOM 323 SG CYS A 23 -0.435 0.781 -3.602 1.00 0.00 S ATOM 0 H CYS A 23 2.699 1.258 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 23 1.109 3.144 -4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.727 1.481 -1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.463 2.669 -2.109 1.00 0.00 H new ATOM 0 HG CYS A 23 0.356 -0.244 -3.721 1.00 0.00 H new ATOM 328 N TYR A 24 1.361 5.255 -2.872 1.00 0.00 N ATOM 329 CA TYR A 24 1.547 6.529 -2.187 1.00 0.00 C ATOM 330 C TYR A 24 0.364 7.459 -2.434 1.00 0.00 C ATOM 331 O TYR A 24 -0.597 7.091 -3.108 1.00 0.00 O ATOM 332 CB TYR A 24 2.843 7.197 -2.653 1.00 0.00 C ATOM 333 CG TYR A 24 4.085 6.630 -2.002 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.205 6.577 -0.619 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.137 6.150 -2.772 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.340 6.061 -0.022 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.274 5.632 -2.181 1.00 0.00 C ATOM 338 CZ TYR A 24 6.370 5.590 -0.807 1.00 0.00 C ATOM 339 OH TYR A 24 7.500 5.074 -0.216 1.00 0.00 O ATOM 0 H TYR A 24 0.983 5.335 -3.816 1.00 0.00 H new ATOM 0 HA TYR A 24 1.612 6.332 -1.117 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.929 7.090 -3.734 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.788 8.265 -2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.399 6.945 -0.001 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.065 6.182 -3.849 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.419 6.027 1.055 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.083 5.262 -2.793 1.00 0.00 H new ATOM 0 HH TYR A 24 8.129 4.785 -0.910 1.00 0.00 H new