USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=12 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+ -140:sc= 0.747 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -106:sc= 0.896 USER MOD Set 1.3: A 10 CYS SG : rot 86:sc= -0.991 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.41 K(o=-10,f=-15) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.22 K(o=-10,f=-17) USER MOD Set 1.6: A 23 CYS SG : rot 86:sc= -6.26! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 176:sc=-0.00976 (180deg=-0.0247) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.33) 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 -2.634 2.034 3.833 1.00 0.00 N ATOM 2 CA PHE A 1 -2.952 0.741 4.495 1.00 0.00 C ATOM 3 C PHE A 1 -3.268 -0.342 3.468 1.00 0.00 C ATOM 4 O PHE A 1 -4.138 -0.166 2.615 1.00 0.00 O ATOM 5 CB PHE A 1 -4.148 0.953 5.427 1.00 0.00 C ATOM 6 CG PHE A 1 -3.991 0.287 6.765 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.517 -1.012 6.857 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.320 0.960 7.931 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.372 -1.625 8.086 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.178 0.351 9.164 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.703 -0.944 9.241 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.846 2.495 4.331 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.364 1.860 2.844 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.470 2.653 3.860 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.085 0.407 5.065 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.296 2.022 5.577 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -5.047 0.572 4.943 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.258 -1.551 5.958 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.692 1.972 7.876 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.000 -2.637 8.144 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.438 0.887 10.065 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.591 -1.423 10.202 1.00 0.00 H new ATOM 23 N VAL A 2 -2.557 -1.460 3.557 1.00 0.00 N ATOM 24 CA VAL A 2 -2.761 -2.572 2.636 1.00 0.00 C ATOM 25 C VAL A 2 -4.202 -3.073 2.690 1.00 0.00 C ATOM 26 O VAL A 2 -4.741 -3.552 1.693 1.00 0.00 O ATOM 27 CB VAL A 2 -1.805 -3.742 2.946 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.058 -4.286 4.345 1.00 0.00 C ATOM 29 CG2 VAL A 2 -1.948 -4.842 1.904 1.00 0.00 C ATOM 0 H VAL A 2 -1.834 -1.621 4.258 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.548 -2.198 1.635 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.782 -3.368 2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.373 -5.111 4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.896 -3.495 5.078 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.086 -4.642 4.417 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.265 -5.658 2.140 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.973 -5.214 1.906 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.709 -4.443 0.918 1.00 0.00 H new ATOM 39 N SER A 3 -4.818 -2.958 3.862 1.00 0.00 N ATOM 40 CA SER A 3 -6.195 -3.399 4.048 1.00 0.00 C ATOM 41 C SER A 3 -7.169 -2.448 3.359 1.00 0.00 C ATOM 42 O SER A 3 -8.247 -2.855 2.925 1.00 0.00 O ATOM 43 CB SER A 3 -6.526 -3.494 5.539 1.00 0.00 C ATOM 44 OG SER A 3 -5.875 -4.602 6.136 1.00 0.00 O ATOM 0 H SER A 3 -4.385 -2.563 4.697 1.00 0.00 H new ATOM 0 HA SER A 3 -6.298 -4.386 3.597 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.222 -2.576 6.041 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.604 -3.588 5.670 1.00 0.00 H new ATOM 0 HG SER A 3 -6.101 -4.640 7.089 1.00 0.00 H new ATOM 50 N THR A 4 -6.783 -1.179 3.262 1.00 0.00 N ATOM 51 CA THR A 4 -7.626 -0.172 2.625 1.00 0.00 C ATOM 52 C THR A 4 -7.049 0.256 1.278 1.00 0.00 C ATOM 53 O THR A 4 -7.320 1.358 0.800 1.00 0.00 O ATOM 54 CB THR A 4 -7.775 1.046 3.538 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.816 0.652 4.898 1.00 0.00 O ATOM 56 CG2 THR A 4 -9.023 1.855 3.257 1.00 0.00 C ATOM 0 H THR A 4 -5.894 -0.824 3.615 1.00 0.00 H new ATOM 0 HA THR A 4 -8.607 -0.614 2.452 1.00 0.00 H new ATOM 0 HB THR A 4 -6.904 1.668 3.333 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.910 1.445 5.466 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.068 2.704 3.939 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.998 2.216 2.229 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.903 1.228 3.400 1.00 0.00 H new ATOM 64 N CYS A 5 -6.256 -0.620 0.668 1.00 0.00 N ATOM 65 CA CYS A 5 -5.648 -0.327 -0.625 1.00 0.00 C ATOM 66 C CYS A 5 -6.716 -0.191 -1.706 1.00 0.00 C ATOM 67 O CYS A 5 -7.736 -0.879 -1.673 1.00 0.00 O ATOM 68 CB CYS A 5 -4.652 -1.423 -1.006 1.00 0.00 C ATOM 69 SG CYS A 5 -3.807 -1.143 -2.596 1.00 0.00 S ATOM 0 H CYS A 5 -6.020 -1.537 1.048 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.116 0.621 -0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.903 -1.507 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.177 -2.377 -1.049 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.295 -1.946 -3.494 1.00 0.00 H new ATOM 74 N TYR A 6 -6.477 0.703 -2.660 1.00 0.00 N ATOM 75 CA TYR A 6 -7.423 0.928 -3.748 1.00 0.00 C ATOM 76 C TYR A 6 -7.071 0.084 -4.968 1.00 0.00 C ATOM 77 O TYR A 6 -7.930 -0.590 -5.536 1.00 0.00 O ATOM 78 CB TYR A 6 -7.450 2.410 -4.129 1.00 0.00 C ATOM 79 CG TYR A 6 -6.096 2.964 -4.511 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.253 3.511 -3.553 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.661 2.938 -5.830 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.014 4.019 -3.898 1.00 0.00 C ATOM 83 CE2 TYR A 6 -4.423 3.442 -6.183 1.00 0.00 C ATOM 84 CZ TYR A 6 -3.605 3.981 -5.214 1.00 0.00 C ATOM 85 OH TYR A 6 -2.372 4.485 -5.562 1.00 0.00 O ATOM 0 H TYR A 6 -5.639 1.282 -2.702 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.412 0.629 -3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.138 2.549 -4.963 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.844 2.984 -3.291 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.570 3.540 -2.521 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.300 2.517 -6.592 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.371 4.443 -3.141 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.099 3.413 -7.213 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.236 4.381 -6.527 1.00 0.00 H new ATOM 95 N LEU A 7 -5.805 0.125 -5.368 1.00 0.00 N ATOM 96 CA LEU A 7 -5.344 -0.636 -6.524 1.00 0.00 C ATOM 97 C LEU A 7 -5.145 -2.107 -6.165 1.00 0.00 C ATOM 98 O LEU A 7 -4.748 -2.433 -5.046 1.00 0.00 O ATOM 99 CB LEU A 7 -4.039 -0.048 -7.062 1.00 0.00 C ATOM 100 CG LEU A 7 -2.884 -0.005 -6.060 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.064 -1.285 -6.138 1.00 0.00 C ATOM 102 CD2 LEU A 7 -2.004 1.213 -6.309 1.00 0.00 C ATOM 0 H LEU A 7 -5.080 0.677 -4.909 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.109 -0.571 -7.298 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.726 -0.631 -7.928 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.233 0.966 -7.413 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.301 0.075 -5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.246 -1.238 -5.419 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.701 -2.139 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.657 -1.396 -7.143 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.188 1.226 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.594 1.166 -7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.599 2.120 -6.201 1.00 0.00 H new ATOM 114 N PRO A 8 -5.417 -3.019 -7.115 1.00 0.00 N ATOM 115 CA PRO A 8 -5.265 -4.460 -6.894 1.00 0.00 C ATOM 116 C PRO A 8 -3.802 -4.890 -6.862 1.00 0.00 C ATOM 117 O PRO A 8 -2.900 -4.054 -6.793 1.00 0.00 O ATOM 118 CB PRO A 8 -5.978 -5.078 -8.096 1.00 0.00 C ATOM 119 CG PRO A 8 -5.857 -4.054 -9.171 1.00 0.00 C ATOM 120 CD PRO A 8 -5.895 -2.717 -8.479 1.00 0.00 C ATOM 0 HA PRO A 8 -5.673 -4.771 -5.932 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.514 -6.019 -8.391 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.022 -5.294 -7.870 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.927 -4.179 -9.726 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.672 -4.145 -9.889 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.254 -1.989 -8.977 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.902 -2.300 -8.468 1.00 0.00 H new ATOM 128 N LYS A 9 -3.573 -6.199 -6.913 1.00 0.00 N ATOM 129 CA LYS A 9 -2.219 -6.740 -6.892 1.00 0.00 C ATOM 130 C LYS A 9 -1.490 -6.327 -5.617 1.00 0.00 C ATOM 131 O LYS A 9 -0.274 -6.141 -5.619 1.00 0.00 O ATOM 132 CB LYS A 9 -1.437 -6.264 -8.117 1.00 0.00 C ATOM 133 CG LYS A 9 -0.343 -7.225 -8.552 1.00 0.00 C ATOM 134 CD LYS A 9 -0.149 -7.201 -10.059 1.00 0.00 C ATOM 135 CE LYS A 9 -0.873 -8.356 -10.732 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.345 -8.294 -10.507 1.00 0.00 N ATOM 0 H LYS A 9 -4.308 -6.904 -6.969 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.288 -7.828 -6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.130 -6.117 -8.945 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.991 -5.294 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.593 -6.960 -8.059 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.597 -8.236 -8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.517 -6.256 -10.459 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.915 -7.252 -10.291 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.668 -8.339 -11.802 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.486 -9.300 -10.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.810 -9.059 -11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.546 -8.404 -9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.708 -7.376 -10.834 1.00 0.00 H new ATOM 150 N CYS A 10 -2.242 -6.188 -4.530 1.00 0.00 N ATOM 151 CA CYS A 10 -1.669 -5.797 -3.248 1.00 0.00 C ATOM 152 C CYS A 10 -2.104 -6.755 -2.144 1.00 0.00 C ATOM 153 O CYS A 10 -2.960 -7.614 -2.354 1.00 0.00 O ATOM 154 CB CYS A 10 -2.083 -4.366 -2.897 1.00 0.00 C ATOM 155 SG CYS A 10 -0.682 -3.234 -2.622 1.00 0.00 S ATOM 0 H CYS A 10 -3.250 -6.341 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.583 -5.841 -3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.703 -3.971 -3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.701 -4.388 -1.999 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.300 -2.733 -3.759 1.00 0.00 H new ATOM 160 N ALA A 11 -1.507 -6.603 -0.965 1.00 0.00 N ATOM 161 CA ALA A 11 -1.833 -7.454 0.172 1.00 0.00 C ATOM 162 C ALA A 11 -1.528 -8.917 -0.132 1.00 0.00 C ATOM 163 O ALA A 11 -2.322 -9.806 0.177 1.00 0.00 O ATOM 164 CB ALA A 11 -3.296 -7.286 0.555 1.00 0.00 C ATOM 0 H ALA A 11 -0.795 -5.898 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.211 -7.148 1.013 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.525 -7.928 1.406 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.485 -6.247 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.927 -7.563 -0.289 1.00 0.00 H new ATOM 170 N ALA A 12 -0.371 -9.161 -0.739 1.00 0.00 N ATOM 171 CA ALA A 12 0.040 -10.516 -1.086 1.00 0.00 C ATOM 172 C ALA A 12 0.133 -11.396 0.156 1.00 0.00 C ATOM 173 O ALA A 12 -0.099 -12.604 0.091 1.00 0.00 O ATOM 174 CB ALA A 12 1.373 -10.491 -1.818 1.00 0.00 C ATOM 0 H ALA A 12 0.299 -8.437 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.717 -10.942 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.668 -11.509 -2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.276 -9.904 -2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.132 -10.042 -1.177 1.00 0.00 H new ATOM 180 N ALA A 13 0.473 -10.784 1.286 1.00 0.00 N ATOM 181 CA ALA A 13 0.595 -11.512 2.542 1.00 0.00 C ATOM 182 C ALA A 13 0.126 -10.663 3.719 1.00 0.00 C ATOM 183 O ALA A 13 0.618 -10.809 4.837 1.00 0.00 O ATOM 184 CB ALA A 13 2.034 -11.961 2.753 1.00 0.00 C ATOM 0 H ALA A 13 0.669 -9.785 1.357 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.046 -12.392 2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.111 -12.504 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.336 -12.613 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.687 -11.089 2.782 1.00 0.00 H new ATOM 190 N ALA A 14 -0.829 -9.776 3.458 1.00 0.00 N ATOM 191 CA ALA A 14 -1.365 -8.903 4.495 1.00 0.00 C ATOM 192 C ALA A 14 -0.268 -8.042 5.111 1.00 0.00 C ATOM 193 O ALA A 14 -0.330 -7.685 6.287 1.00 0.00 O ATOM 194 CB ALA A 14 -2.057 -9.727 5.571 1.00 0.00 C ATOM 0 H ALA A 14 -1.247 -9.643 2.537 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.095 -8.238 4.033 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.453 -9.063 6.339 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.874 -10.294 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.340 -10.415 6.020 1.00 0.00 H new ATOM 200 N ASN A 15 0.738 -7.710 4.307 1.00 0.00 N ATOM 201 CA ASN A 15 1.850 -6.890 4.773 1.00 0.00 C ATOM 202 C ASN A 15 1.647 -5.429 4.385 1.00 0.00 C ATOM 203 O ASN A 15 1.410 -5.113 3.218 1.00 0.00 O ATOM 204 CB ASN A 15 3.169 -7.405 4.195 1.00 0.00 C ATOM 205 CG ASN A 15 3.811 -8.462 5.073 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.301 -9.575 5.198 1.00 0.00 O ATOM 207 ND2 ASN A 15 4.937 -8.117 5.686 1.00 0.00 N ATOM 0 H ASN A 15 0.805 -7.996 3.330 1.00 0.00 H new ATOM 0 HA ASN A 15 1.888 -6.957 5.860 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.991 -7.820 3.203 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.859 -6.570 4.072 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.415 -8.786 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.324 -7.183 5.553 1.00 0.00 H new ATOM 214 N VAL A 16 1.742 -4.541 5.369 1.00 0.00 N ATOM 215 CA VAL A 16 1.570 -3.113 5.130 1.00 0.00 C ATOM 216 C VAL A 16 2.697 -2.561 4.264 1.00 0.00 C ATOM 217 O VAL A 16 2.458 -1.796 3.331 1.00 0.00 O ATOM 218 CB VAL A 16 1.512 -2.325 6.454 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.817 -2.468 7.223 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.196 -0.859 6.192 1.00 0.00 C ATOM 0 H VAL A 16 1.937 -4.785 6.340 1.00 0.00 H new ATOM 0 HA VAL A 16 0.623 -2.990 4.605 1.00 0.00 H new ATOM 0 HB VAL A 16 0.712 -2.742 7.065 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.754 -1.904 8.154 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.994 -3.520 7.447 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.639 -2.082 6.620 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.159 -0.320 7.139 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.971 -0.427 5.558 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.231 -0.779 5.691 1.00 0.00 H new ATOM 230 N ALA A 17 3.927 -2.957 4.578 1.00 0.00 N ATOM 231 CA ALA A 17 5.089 -2.502 3.825 1.00 0.00 C ATOM 232 C ALA A 17 4.962 -2.867 2.352 1.00 0.00 C ATOM 233 O ALA A 17 5.197 -2.038 1.473 1.00 0.00 O ATOM 234 CB ALA A 17 6.363 -3.093 4.411 1.00 0.00 C ATOM 0 H ALA A 17 4.144 -3.591 5.347 1.00 0.00 H new ATOM 0 HA ALA A 17 5.139 -1.416 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.223 -2.745 3.839 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.466 -2.778 5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.314 -4.181 4.366 1.00 0.00 H new ATOM 240 N ALA A 18 4.582 -4.114 2.087 1.00 0.00 N ATOM 241 CA ALA A 18 4.415 -4.588 0.719 1.00 0.00 C ATOM 242 C ALA A 18 3.387 -3.751 -0.036 1.00 0.00 C ATOM 243 O ALA A 18 3.359 -3.749 -1.267 1.00 0.00 O ATOM 244 CB ALA A 18 4.008 -6.054 0.717 1.00 0.00 C ATOM 0 H ALA A 18 4.384 -4.813 2.803 1.00 0.00 H new ATOM 0 HA ALA A 18 5.372 -4.484 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.886 -6.396 -0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.780 -6.647 1.208 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.066 -6.171 1.252 1.00 0.00 H new ATOM 250 N HIS A 19 2.541 -3.042 0.707 1.00 0.00 N ATOM 251 CA HIS A 19 1.512 -2.204 0.106 1.00 0.00 C ATOM 252 C HIS A 19 2.052 -0.802 -0.180 1.00 0.00 C ATOM 253 O HIS A 19 2.160 -0.392 -1.335 1.00 0.00 O ATOM 254 CB HIS A 19 0.289 -2.134 1.033 1.00 0.00 C ATOM 255 CG HIS A 19 -0.552 -0.904 0.864 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.175 -0.614 -0.325 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.841 0.070 1.762 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.824 0.518 -0.130 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.652 0.972 1.121 1.00 0.00 N ATOM 0 H HIS A 19 2.549 -3.032 1.727 1.00 0.00 H new ATOM 0 HA HIS A 19 1.211 -2.647 -0.843 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.334 -3.011 0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.630 -2.186 2.067 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.143 -1.162 -1.184 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.499 0.125 2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.418 1.016 -0.882 1.00 0.00 H new ATOM 267 N ILE A 20 2.381 -0.072 0.881 1.00 0.00 N ATOM 268 CA ILE A 20 2.899 1.286 0.748 1.00 0.00 C ATOM 269 C ILE A 20 4.198 1.324 -0.055 1.00 0.00 C ATOM 270 O ILE A 20 4.569 2.366 -0.595 1.00 0.00 O ATOM 271 CB ILE A 20 3.139 1.929 2.130 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.578 3.387 1.973 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.176 1.137 2.914 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.212 4.258 3.155 1.00 0.00 C ATOM 0 H ILE A 20 2.298 -0.398 1.844 1.00 0.00 H new ATOM 0 HA ILE A 20 2.141 1.856 0.211 1.00 0.00 H new ATOM 0 HB ILE A 20 2.202 1.911 2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.658 3.419 1.828 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.123 3.800 1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.333 1.605 3.886 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.823 0.116 3.056 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.116 1.123 2.363 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.553 5.277 2.975 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.130 4.256 3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.689 3.869 4.055 1.00 0.00 H new ATOM 286 N THR A 21 4.892 0.189 -0.132 1.00 0.00 N ATOM 287 CA THR A 21 6.151 0.113 -0.871 1.00 0.00 C ATOM 288 C THR A 21 6.014 0.729 -2.260 1.00 0.00 C ATOM 289 O THR A 21 6.846 1.533 -2.679 1.00 0.00 O ATOM 290 CB THR A 21 6.613 -1.340 -0.992 1.00 0.00 C ATOM 291 OG1 THR A 21 7.809 -1.424 -1.745 1.00 0.00 O ATOM 292 CG2 THR A 21 5.592 -2.239 -1.653 1.00 0.00 C ATOM 0 H THR A 21 4.605 -0.686 0.306 1.00 0.00 H new ATOM 0 HA THR A 21 6.897 0.681 -0.315 1.00 0.00 H new ATOM 0 HB THR A 21 6.765 -1.681 0.032 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.089 -2.361 -1.810 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.983 -3.255 -1.707 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.672 -2.235 -1.069 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.385 -1.876 -2.660 1.00 0.00 H new ATOM 300 N HIS A 22 4.956 0.349 -2.970 1.00 0.00 N ATOM 301 CA HIS A 22 4.709 0.866 -4.311 1.00 0.00 C ATOM 302 C HIS A 22 3.515 1.815 -4.315 1.00 0.00 C ATOM 303 O HIS A 22 3.442 2.732 -5.133 1.00 0.00 O ATOM 304 CB HIS A 22 4.464 -0.286 -5.288 1.00 0.00 C ATOM 305 CG HIS A 22 3.249 -1.099 -4.963 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.302 -2.281 -4.252 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.942 -0.897 -5.256 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.081 -2.769 -4.124 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.239 -1.948 -4.723 1.00 0.00 N ATOM 0 H HIS A 22 4.256 -0.315 -2.639 1.00 0.00 H new ATOM 0 HA HIS A 22 5.592 1.420 -4.629 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.362 0.118 -6.295 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.337 -0.939 -5.294 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.151 -2.710 -3.883 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.530 -0.064 -5.806 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.817 -3.684 -3.615 1.00 0.00 H new ATOM 318 N CYS A 23 2.581 1.590 -3.396 1.00 0.00 N ATOM 319 CA CYS A 23 1.392 2.427 -3.294 1.00 0.00 C ATOM 320 C CYS A 23 1.699 3.723 -2.551 1.00 0.00 C ATOM 321 O CYS A 23 2.090 3.705 -1.385 1.00 0.00 O ATOM 322 CB CYS A 23 0.271 1.670 -2.579 1.00 0.00 C ATOM 323 SG CYS A 23 -0.542 0.403 -3.605 1.00 0.00 S ATOM 0 H CYS A 23 2.625 0.835 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 23 1.067 2.677 -4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.680 1.193 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.479 2.386 -2.242 1.00 0.00 H new ATOM 0 HG CYS A 23 0.121 -0.712 -3.523 1.00 0.00 H new ATOM 328 N TYR A 24 1.521 4.848 -3.237 1.00 0.00 N ATOM 329 CA TYR A 24 1.780 6.155 -2.642 1.00 0.00 C ATOM 330 C TYR A 24 0.600 7.096 -2.863 1.00 0.00 C ATOM 331 O TYR A 24 -0.425 6.703 -3.422 1.00 0.00 O ATOM 332 CB TYR A 24 3.051 6.764 -3.235 1.00 0.00 C ATOM 333 CG TYR A 24 4.307 6.413 -2.468 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.411 6.679 -1.108 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.387 5.815 -3.105 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.556 6.359 -0.405 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.536 5.492 -2.408 1.00 0.00 C ATOM 338 CZ TYR A 24 6.615 5.766 -1.059 1.00 0.00 C ATOM 339 OH TYR A 24 7.758 5.446 -0.361 1.00 0.00 O ATOM 0 H TYR A 24 1.199 4.881 -4.204 1.00 0.00 H new ATOM 0 HA TYR A 24 1.917 6.019 -1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.159 6.426 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.945 7.848 -3.264 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.583 7.143 -0.593 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.328 5.599 -4.162 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.621 6.572 0.652 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.367 5.028 -2.917 1.00 0.00 H new ATOM 0 HH TYR A 24 8.408 5.034 -0.968 1.00 0.00 H new