USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 232 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 36 ZNZN :(H bumps) USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= -0.0691 USER MOD Set 1.2: A 19 THR OG1 : rot -170:sc= -0.128 USER MOD Set 1.3: A 22 ASN : amide:sc= -0.595 K(o=-0.79,f=0.052) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.000638) USER MOD Single : A 2 SER OG : rot 180:sc= -0.803 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 99:sc= 1.38 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0618) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 139:sc= -2.23! (180deg=-5.17!) USER MOD Single : A 31 THR OG1 : rot -47:sc= 0.792 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.0384 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.883 -9.061 11.384 1.00 0.00 N ATOM 2 CA GLY A 1 -11.430 -9.326 11.490 1.00 0.00 C ATOM 3 C GLY A 1 -10.654 -8.692 10.358 1.00 0.00 C ATOM 4 O GLY A 1 -9.631 -8.040 10.584 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.375 -9.499 12.189 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.050 -8.035 11.393 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.245 -9.463 10.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.060 -8.944 12.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.257 -10.402 11.490 1.00 0.00 H new ATOM 10 N SER A 2 -11.143 -8.874 9.140 1.00 0.00 N ATOM 11 CA SER A 2 -10.502 -8.324 7.961 1.00 0.00 C ATOM 12 C SER A 2 -11.427 -8.458 6.759 1.00 0.00 C ATOM 13 O SER A 2 -12.080 -9.488 6.575 1.00 0.00 O ATOM 14 CB SER A 2 -9.175 -9.041 7.692 1.00 0.00 C ATOM 15 OG SER A 2 -8.518 -8.500 6.560 1.00 0.00 O ATOM 0 H SER A 2 -11.992 -9.405 8.945 1.00 0.00 H new ATOM 0 HA SER A 2 -10.295 -7.268 8.133 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.529 -8.955 8.566 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.359 -10.104 7.535 1.00 0.00 H new ATOM 0 HG SER A 2 -7.674 -8.976 6.413 1.00 0.00 H new ATOM 20 N SER A 3 -11.521 -7.396 5.978 1.00 0.00 N ATOM 21 CA SER A 3 -12.413 -7.360 4.832 1.00 0.00 C ATOM 22 C SER A 3 -12.068 -6.186 3.931 1.00 0.00 C ATOM 23 O SER A 3 -11.738 -5.102 4.420 1.00 0.00 O ATOM 24 CB SER A 3 -13.867 -7.256 5.303 1.00 0.00 C ATOM 25 OG SER A 3 -14.055 -6.131 6.151 1.00 0.00 O ATOM 0 H SER A 3 -10.985 -6.540 6.119 1.00 0.00 H new ATOM 0 HA SER A 3 -12.291 -8.282 4.263 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.527 -7.177 4.439 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.145 -8.166 5.835 1.00 0.00 H new ATOM 0 HG SER A 3 -14.992 -6.088 6.435 1.00 0.00 H new ATOM 30 N GLY A 4 -12.052 -6.444 2.628 1.00 0.00 N ATOM 31 CA GLY A 4 -11.639 -5.446 1.660 1.00 0.00 C ATOM 32 C GLY A 4 -12.384 -4.127 1.775 1.00 0.00 C ATOM 33 O GLY A 4 -13.604 -4.095 1.961 1.00 0.00 O ATOM 0 H GLY A 4 -12.322 -7.340 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.572 -5.260 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.783 -5.847 0.657 1.00 0.00 H new ATOM 37 N LYS A 5 -11.629 -3.048 1.652 1.00 0.00 N ATOM 38 CA LYS A 5 -12.139 -1.695 1.723 1.00 0.00 C ATOM 39 C LYS A 5 -11.051 -0.786 1.139 1.00 0.00 C ATOM 40 O LYS A 5 -9.918 -1.229 0.976 1.00 0.00 O ATOM 41 CB LYS A 5 -12.460 -1.333 3.173 1.00 0.00 C ATOM 42 CG LYS A 5 -13.318 -0.094 3.337 1.00 0.00 C ATOM 43 CD LYS A 5 -13.499 0.236 4.801 1.00 0.00 C ATOM 44 CE LYS A 5 -14.343 1.483 4.993 1.00 0.00 C ATOM 45 NZ LYS A 5 -14.524 1.806 6.431 1.00 0.00 N ATOM 0 H LYS A 5 -10.622 -3.093 1.497 1.00 0.00 H new ATOM 0 HA LYS A 5 -13.065 -1.581 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -12.969 -2.176 3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.525 -1.186 3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -12.853 0.748 2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -14.291 -0.254 2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.971 -0.605 5.308 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.523 0.381 5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.869 2.325 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -15.318 1.338 4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.105 2.663 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -14.998 1.013 6.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.595 1.968 6.870 1.00 0.00 H new ATOM 55 N ARG A 6 -11.437 0.330 0.554 1.00 0.00 N ATOM 56 CA ARG A 6 -10.519 1.069 -0.320 1.00 0.00 C ATOM 57 C ARG A 6 -9.387 1.854 0.398 1.00 0.00 C ATOM 58 O ARG A 6 -8.330 2.050 -0.201 1.00 0.00 O ATOM 59 CB ARG A 6 -11.314 2.006 -1.236 1.00 0.00 C ATOM 60 CG ARG A 6 -10.475 2.668 -2.319 1.00 0.00 C ATOM 61 CD ARG A 6 -9.809 1.632 -3.212 1.00 0.00 C ATOM 62 NE ARG A 6 -9.035 2.249 -4.285 1.00 0.00 N ATOM 63 CZ ARG A 6 -8.321 1.572 -5.185 1.00 0.00 C ATOM 64 NH1 ARG A 6 -8.221 0.252 -5.107 1.00 0.00 N ATOM 65 NH2 ARG A 6 -7.696 2.224 -6.156 1.00 0.00 N ATOM 0 H ARG A 6 -12.362 0.748 0.658 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.999 0.303 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.118 1.441 -1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -11.782 2.781 -0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.106 3.320 -2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.714 3.298 -1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.155 1.002 -2.610 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.570 0.982 -3.642 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.041 3.267 -4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.692 -0.252 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.673 -0.260 -5.799 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.762 3.240 -6.213 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.149 1.709 -6.846 1.00 0.00 H new ATOM 76 N PRO A 7 -9.554 2.349 1.647 1.00 0.00 N ATOM 77 CA PRO A 7 -8.503 3.137 2.336 1.00 0.00 C ATOM 78 C PRO A 7 -7.290 2.308 2.781 1.00 0.00 C ATOM 79 O PRO A 7 -6.566 2.698 3.697 1.00 0.00 O ATOM 80 CB PRO A 7 -9.242 3.658 3.567 1.00 0.00 C ATOM 81 CG PRO A 7 -10.231 2.586 3.839 1.00 0.00 C ATOM 82 CD PRO A 7 -10.748 2.223 2.488 1.00 0.00 C ATOM 0 HA PRO A 7 -8.084 3.898 1.678 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.567 3.808 4.410 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.727 4.615 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.768 1.731 4.332 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.031 2.936 4.492 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.154 1.212 2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.545 2.893 2.165 1.00 0.00 H new ATOM 87 N PHE A 8 -7.048 1.191 2.115 1.00 0.00 N ATOM 88 CA PHE A 8 -5.904 0.337 2.427 1.00 0.00 C ATOM 89 C PHE A 8 -4.702 0.735 1.579 1.00 0.00 C ATOM 90 O PHE A 8 -4.129 -0.093 0.871 1.00 0.00 O ATOM 91 CB PHE A 8 -6.245 -1.137 2.190 1.00 0.00 C ATOM 92 CG PHE A 8 -7.347 -1.688 3.058 1.00 0.00 C ATOM 93 CD1 PHE A 8 -8.276 -0.854 3.656 1.00 0.00 C ATOM 94 CD2 PHE A 8 -7.473 -3.053 3.235 1.00 0.00 C ATOM 95 CE1 PHE A 8 -9.303 -1.367 4.412 1.00 0.00 C ATOM 96 CE2 PHE A 8 -8.498 -3.576 3.993 1.00 0.00 C ATOM 97 CZ PHE A 8 -9.420 -2.727 4.583 1.00 0.00 C ATOM 0 H PHE A 8 -7.630 0.849 1.350 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.657 0.470 3.480 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -6.529 -1.264 1.145 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.346 -1.732 2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.193 0.215 3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.759 -3.718 2.773 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.019 -0.702 4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.582 -4.644 4.127 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.228 -3.131 5.175 1.00 0.00 H new ATOM 106 N VAL A 9 -4.400 2.024 1.564 1.00 0.00 N ATOM 107 CA VAL A 9 -3.348 2.546 0.704 1.00 0.00 C ATOM 108 C VAL A 9 -1.971 2.248 1.298 1.00 0.00 C ATOM 109 O VAL A 9 -1.789 2.261 2.521 1.00 0.00 O ATOM 110 CB VAL A 9 -3.499 4.068 0.476 1.00 0.00 C ATOM 111 CG1 VAL A 9 -3.136 4.850 1.726 1.00 0.00 C ATOM 112 CG2 VAL A 9 -2.670 4.524 -0.714 1.00 0.00 C ATOM 0 H VAL A 9 -4.867 2.727 2.136 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.441 2.047 -0.260 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.547 4.269 0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.252 5.917 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.793 4.555 2.544 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.102 4.641 1.998 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.793 5.598 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.619 4.300 -0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.003 4.001 -1.611 1.00 0.00 H new ATOM 122 N CYS A 10 -1.019 1.961 0.426 1.00 0.00 N ATOM 123 CA CYS A 10 0.338 1.647 0.827 1.00 0.00 C ATOM 124 C CYS A 10 0.980 2.791 1.596 1.00 0.00 C ATOM 125 O CYS A 10 0.860 3.964 1.227 1.00 0.00 O ATOM 126 CB CYS A 10 1.173 1.326 -0.399 1.00 0.00 C ATOM 127 SG CYS A 10 2.948 1.096 -0.070 1.00 0.00 S ATOM 0 H CYS A 10 -1.168 1.940 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 10 0.297 0.782 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.782 0.419 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.053 2.130 -1.125 1.00 0.00 H new ATOM 131 N ARG A 11 1.704 2.423 2.640 1.00 0.00 N ATOM 132 CA ARG A 11 2.429 3.380 3.452 1.00 0.00 C ATOM 133 C ARG A 11 3.578 3.991 2.663 1.00 0.00 C ATOM 134 O ARG A 11 3.915 5.160 2.847 1.00 0.00 O ATOM 135 CB ARG A 11 3.019 2.711 4.696 1.00 0.00 C ATOM 136 CG ARG A 11 2.038 1.883 5.499 1.00 0.00 C ATOM 137 CD ARG A 11 2.666 1.408 6.805 1.00 0.00 C ATOM 138 NE ARG A 11 1.783 0.515 7.558 1.00 0.00 N ATOM 139 CZ ARG A 11 1.491 -0.734 7.191 1.00 0.00 C ATOM 140 NH1 ARG A 11 2.153 -1.309 6.194 1.00 0.00 N ATOM 141 NH2 ARG A 11 0.577 -1.429 7.857 1.00 0.00 N ATOM 0 H ARG A 11 1.804 1.455 2.946 1.00 0.00 H new ATOM 0 HA ARG A 11 1.719 4.152 3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.846 2.071 4.389 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.436 3.483 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.147 2.474 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.716 1.023 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.601 0.892 6.588 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.915 2.272 7.421 1.00 0.00 H new ATOM 0 HE ARG A 11 1.365 0.870 8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.887 -0.796 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.927 -2.264 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.096 -1.008 8.652 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.356 -2.384 7.574 1.00 0.00 H new ATOM 152 N ILE A 12 4.293 3.142 1.938 1.00 0.00 N ATOM 153 CA ILE A 12 5.537 3.556 1.316 1.00 0.00 C ATOM 154 C ILE A 12 5.295 4.336 0.032 1.00 0.00 C ATOM 155 O ILE A 12 5.729 5.484 -0.089 1.00 0.00 O ATOM 156 CB ILE A 12 6.448 2.353 1.019 1.00 0.00 C ATOM 157 CG1 ILE A 12 6.681 1.528 2.282 1.00 0.00 C ATOM 158 CG2 ILE A 12 7.775 2.830 0.450 1.00 0.00 C ATOM 159 CD1 ILE A 12 7.321 2.306 3.408 1.00 0.00 C ATOM 0 H ILE A 12 4.033 2.170 1.768 1.00 0.00 H new ATOM 0 HA ILE A 12 6.036 4.209 2.032 1.00 0.00 H new ATOM 0 HB ILE A 12 5.954 1.720 0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.727 1.128 2.625 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.314 0.675 2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.412 1.970 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 12 7.598 3.381 -0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.267 3.481 1.172 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.455 1.654 4.271 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.291 2.683 3.084 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.679 3.143 3.682 1.00 0.00 H new ATOM 170 N CYS A 13 4.481 3.788 -0.859 1.00 0.00 N ATOM 171 CA CYS A 13 4.073 4.546 -2.021 1.00 0.00 C ATOM 172 C CYS A 13 2.681 5.131 -1.778 1.00 0.00 C ATOM 173 O CYS A 13 2.445 5.750 -0.741 1.00 0.00 O ATOM 174 CB CYS A 13 4.184 3.730 -3.340 1.00 0.00 C ATOM 175 SG CYS A 13 3.130 2.239 -3.520 1.00 0.00 S ATOM 0 H CYS A 13 4.100 2.844 -0.799 1.00 0.00 H new ATOM 0 HA CYS A 13 4.766 5.375 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.957 4.401 -4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.223 3.421 -3.455 1.00 0.00 H new ATOM 179 N LEU A 14 1.753 4.842 -2.668 1.00 0.00 N ATOM 180 CA LEU A 14 0.355 5.240 -2.510 1.00 0.00 C ATOM 181 C LEU A 14 -0.529 4.366 -3.372 1.00 0.00 C ATOM 182 O LEU A 14 -1.573 4.803 -3.858 1.00 0.00 O ATOM 183 CB LEU A 14 0.120 6.711 -2.886 1.00 0.00 C ATOM 184 CG LEU A 14 0.599 7.749 -1.871 1.00 0.00 C ATOM 185 CD1 LEU A 14 0.355 9.150 -2.403 1.00 0.00 C ATOM 186 CD2 LEU A 14 -0.117 7.561 -0.540 1.00 0.00 C ATOM 0 H LEU A 14 1.940 4.323 -3.526 1.00 0.00 H new ATOM 0 HA LEU A 14 0.105 5.117 -1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.617 6.906 -3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.948 6.857 -3.049 1.00 0.00 H new ATOM 0 HG LEU A 14 1.669 7.613 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.700 9.882 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.901 9.285 -3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.711 9.291 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.235 8.308 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.191 7.677 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.091 6.564 -0.152 1.00 0.00 H new ATOM 197 N SER A 15 -0.158 3.104 -3.476 1.00 0.00 N ATOM 198 CA SER A 15 -0.976 2.139 -4.178 1.00 0.00 C ATOM 199 C SER A 15 -2.101 1.662 -3.263 1.00 0.00 C ATOM 200 O SER A 15 -1.846 1.178 -2.161 1.00 0.00 O ATOM 201 CB SER A 15 -0.106 0.967 -4.632 1.00 0.00 C ATOM 202 OG SER A 15 0.978 1.424 -5.430 1.00 0.00 O ATOM 0 H SER A 15 0.704 2.725 -3.083 1.00 0.00 H new ATOM 0 HA SER A 15 -1.421 2.600 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.276 0.433 -3.762 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.709 0.259 -5.200 1.00 0.00 H new ATOM 0 HG SER A 15 1.788 1.479 -4.881 1.00 0.00 H new ATOM 207 N ALA A 16 -3.338 1.808 -3.707 1.00 0.00 N ATOM 208 CA ALA A 16 -4.479 1.383 -2.914 1.00 0.00 C ATOM 209 C ALA A 16 -4.860 -0.057 -3.244 1.00 0.00 C ATOM 210 O ALA A 16 -4.936 -0.433 -4.416 1.00 0.00 O ATOM 211 CB ALA A 16 -5.658 2.319 -3.129 1.00 0.00 C ATOM 0 H ALA A 16 -3.578 2.217 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.200 1.425 -1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.503 1.984 -2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.379 3.330 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.939 2.315 -4.182 1.00 0.00 H new ATOM 217 N PHE A 17 -5.125 -0.850 -2.216 1.00 0.00 N ATOM 218 CA PHE A 17 -5.533 -2.237 -2.400 1.00 0.00 C ATOM 219 C PHE A 17 -6.792 -2.502 -1.597 1.00 0.00 C ATOM 220 O PHE A 17 -6.979 -1.918 -0.538 1.00 0.00 O ATOM 221 CB PHE A 17 -4.443 -3.228 -1.966 1.00 0.00 C ATOM 222 CG PHE A 17 -3.135 -3.088 -2.698 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.335 -1.970 -2.529 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.699 -4.093 -3.544 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.132 -1.856 -3.193 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.494 -3.985 -4.208 1.00 0.00 C ATOM 227 CZ PHE A 17 -0.712 -2.862 -4.034 1.00 0.00 C ATOM 0 H PHE A 17 -5.065 -0.556 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.714 -2.386 -3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.261 -3.102 -0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.816 -4.242 -2.108 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.657 -1.178 -1.869 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.309 -4.973 -3.686 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.519 -0.978 -3.053 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.164 -4.778 -4.863 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.229 -2.772 -4.557 1.00 0.00 H new ATOM 236 N THR A 18 -7.686 -3.317 -2.133 1.00 0.00 N ATOM 237 CA THR A 18 -8.956 -3.579 -1.474 1.00 0.00 C ATOM 238 C THR A 18 -8.765 -4.276 -0.127 1.00 0.00 C ATOM 239 O THR A 18 -9.215 -3.790 0.898 1.00 0.00 O ATOM 240 CB THR A 18 -9.864 -4.441 -2.366 1.00 0.00 C ATOM 241 OG1 THR A 18 -9.159 -5.624 -2.777 1.00 0.00 O ATOM 242 CG2 THR A 18 -10.323 -3.658 -3.587 1.00 0.00 C ATOM 0 H THR A 18 -7.557 -3.807 -3.018 1.00 0.00 H new ATOM 0 HA THR A 18 -9.427 -2.612 -1.298 1.00 0.00 H new ATOM 0 HB THR A 18 -10.745 -4.726 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.741 -6.171 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.964 -4.288 -4.203 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.880 -2.777 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.454 -3.347 -4.167 1.00 0.00 H new ATOM 250 N THR A 19 -8.140 -5.436 -0.136 1.00 0.00 N ATOM 251 CA THR A 19 -7.954 -6.199 1.085 1.00 0.00 C ATOM 252 C THR A 19 -6.585 -5.955 1.697 1.00 0.00 C ATOM 253 O THR A 19 -5.589 -5.801 0.978 1.00 0.00 O ATOM 254 CB THR A 19 -8.145 -7.711 0.847 1.00 0.00 C ATOM 255 OG1 THR A 19 -7.188 -8.192 -0.104 1.00 0.00 O ATOM 256 CG2 THR A 19 -9.550 -8.002 0.345 1.00 0.00 C ATOM 0 H THR A 19 -7.752 -5.872 -0.973 1.00 0.00 H new ATOM 0 HA THR A 19 -8.717 -5.853 1.782 1.00 0.00 H new ATOM 0 HB THR A 19 -7.995 -8.224 1.797 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.418 -9.108 -0.364 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.664 -9.074 0.183 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.277 -7.667 1.085 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.718 -7.474 -0.594 1.00 0.00 H new ATOM 264 N LYS A 20 -6.526 -6.117 3.017 1.00 0.00 N ATOM 265 CA LYS A 20 -5.261 -6.138 3.743 1.00 0.00 C ATOM 266 C LYS A 20 -4.347 -7.159 3.124 1.00 0.00 C ATOM 267 O LYS A 20 -3.133 -6.983 3.064 1.00 0.00 O ATOM 268 CB LYS A 20 -5.483 -6.532 5.198 1.00 0.00 C ATOM 269 CG LYS A 20 -6.220 -5.500 6.007 1.00 0.00 C ATOM 270 CD LYS A 20 -6.503 -6.009 7.411 1.00 0.00 C ATOM 271 CE LYS A 20 -7.248 -4.989 8.261 1.00 0.00 C ATOM 272 NZ LYS A 20 -6.435 -3.775 8.518 1.00 0.00 N ATOM 0 H LYS A 20 -7.348 -6.237 3.609 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.823 -5.141 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.040 -7.468 5.229 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.516 -6.721 5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.630 -4.585 6.060 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.158 -5.246 5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.090 -6.925 7.350 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.562 -6.265 7.898 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.173 -4.706 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.528 -5.445 9.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.916 -3.178 9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.501 -4.053 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.318 -3.242 7.633 1.00 0.00 H new ATOM 282 N ALA A 21 -4.959 -8.257 2.725 1.00 0.00 N ATOM 283 CA ALA A 21 -4.246 -9.372 2.169 1.00 0.00 C ATOM 284 C ALA A 21 -3.423 -8.948 0.955 1.00 0.00 C ATOM 285 O ALA A 21 -2.251 -9.313 0.835 1.00 0.00 O ATOM 286 CB ALA A 21 -5.227 -10.476 1.801 1.00 0.00 C ATOM 0 H ALA A 21 -5.968 -8.393 2.781 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.551 -9.752 2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.683 -11.321 1.379 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.763 -10.799 2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.939 -10.100 1.066 1.00 0.00 H new ATOM 292 N ASN A 22 -4.010 -8.115 0.095 1.00 0.00 N ATOM 293 CA ASN A 22 -3.277 -7.587 -1.055 1.00 0.00 C ATOM 294 C ASN A 22 -2.222 -6.591 -0.600 1.00 0.00 C ATOM 295 O ASN A 22 -1.118 -6.552 -1.140 1.00 0.00 O ATOM 296 CB ASN A 22 -4.188 -6.893 -2.078 1.00 0.00 C ATOM 297 CG ASN A 22 -5.236 -7.797 -2.694 1.00 0.00 C ATOM 298 OD1 ASN A 22 -4.927 -8.864 -3.222 1.00 0.00 O ATOM 299 ND2 ASN A 22 -6.479 -7.344 -2.695 1.00 0.00 N ATOM 0 H ASN A 22 -4.976 -7.795 0.170 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.815 -8.447 -1.539 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.688 -6.055 -1.592 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.570 -6.477 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.218 -7.885 -3.144 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.698 -6.454 -2.247 1.00 0.00 H new ATOM 305 N CYS A 23 -2.609 -5.720 0.320 1.00 0.00 N ATOM 306 CA CYS A 23 -1.741 -4.642 0.765 1.00 0.00 C ATOM 307 C CYS A 23 -0.483 -5.188 1.440 1.00 0.00 C ATOM 308 O CYS A 23 0.623 -4.746 1.147 1.00 0.00 O ATOM 309 CB CYS A 23 -2.511 -3.725 1.722 1.00 0.00 C ATOM 310 SG CYS A 23 -1.585 -2.277 2.284 1.00 0.00 S ATOM 0 H CYS A 23 -3.522 -5.740 0.774 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.424 -4.068 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.422 -3.388 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.817 -4.305 2.593 1.00 0.00 H new ATOM 0 HG CYS A 23 -2.327 -1.571 3.084 1.00 0.00 H new ATOM 315 N ALA A 24 -0.666 -6.125 2.368 1.00 0.00 N ATOM 316 CA ALA A 24 0.442 -6.697 3.132 1.00 0.00 C ATOM 317 C ALA A 24 1.491 -7.343 2.232 1.00 0.00 C ATOM 318 O ALA A 24 2.693 -7.177 2.446 1.00 0.00 O ATOM 319 CB ALA A 24 -0.082 -7.713 4.139 1.00 0.00 C ATOM 0 H ALA A 24 -1.580 -6.507 2.611 1.00 0.00 H new ATOM 0 HA ALA A 24 0.928 -5.877 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.753 -8.132 4.701 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.772 -7.222 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.602 -8.513 3.612 1.00 0.00 H new ATOM 325 N ARG A 25 1.036 -8.107 1.248 1.00 0.00 N ATOM 326 CA ARG A 25 1.946 -8.802 0.343 1.00 0.00 C ATOM 327 C ARG A 25 2.693 -7.808 -0.545 1.00 0.00 C ATOM 328 O ARG A 25 3.842 -8.032 -0.907 1.00 0.00 O ATOM 329 CB ARG A 25 1.204 -9.834 -0.512 1.00 0.00 C ATOM 330 CG ARG A 25 0.199 -9.240 -1.482 1.00 0.00 C ATOM 331 CD ARG A 25 -0.502 -10.325 -2.273 1.00 0.00 C ATOM 332 NE ARG A 25 -1.412 -9.787 -3.282 1.00 0.00 N ATOM 333 CZ ARG A 25 -2.142 -10.555 -4.093 1.00 0.00 C ATOM 334 NH1 ARG A 25 -2.161 -11.872 -3.926 1.00 0.00 N ATOM 335 NH2 ARG A 25 -2.871 -10.011 -5.060 1.00 0.00 N ATOM 0 H ARG A 25 0.046 -8.262 1.055 1.00 0.00 H new ATOM 0 HA ARG A 25 2.674 -9.335 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.935 -10.414 -1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.686 -10.529 0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.537 -8.652 -0.933 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.707 -8.558 -2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.244 -10.954 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.061 -10.964 -1.589 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.493 -8.774 -3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.617 -12.299 -3.176 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.720 -12.457 -4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.876 -8.999 -5.187 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.426 -10.605 -5.676 1.00 0.00 H new ATOM 346 N HIS A 26 2.030 -6.698 -0.857 1.00 0.00 N ATOM 347 CA HIS A 26 2.609 -5.632 -1.670 1.00 0.00 C ATOM 348 C HIS A 26 3.913 -5.110 -1.068 1.00 0.00 C ATOM 349 O HIS A 26 4.843 -4.775 -1.795 1.00 0.00 O ATOM 350 CB HIS A 26 1.601 -4.483 -1.792 1.00 0.00 C ATOM 351 CG HIS A 26 2.187 -3.210 -2.322 1.00 0.00 C ATOM 352 ND1 HIS A 26 2.558 -2.991 -3.632 1.00 0.00 N ATOM 353 CD2 HIS A 26 2.541 -2.097 -1.644 1.00 0.00 C ATOM 354 CE1 HIS A 26 3.124 -1.770 -3.695 1.00 0.00 C ATOM 355 NE2 HIS A 26 3.129 -1.194 -2.508 1.00 0.00 N ATOM 0 H HIS A 26 1.074 -6.512 -0.553 1.00 0.00 H new ATOM 0 HA HIS A 26 2.836 -6.040 -2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.787 -4.796 -2.446 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.166 -4.290 -0.811 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.428 -3.636 -4.411 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.388 -1.937 -0.587 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.520 -1.323 -4.595 1.00 0.00 H new ATOM 362 N LEU A 27 3.928 -4.955 0.250 1.00 0.00 N ATOM 363 CA LEU A 27 5.058 -4.366 0.960 1.00 0.00 C ATOM 364 C LEU A 27 6.410 -4.938 0.540 1.00 0.00 C ATOM 365 O LEU A 27 7.417 -4.227 0.593 1.00 0.00 O ATOM 366 CB LEU A 27 4.877 -4.507 2.469 1.00 0.00 C ATOM 367 CG LEU A 27 4.115 -3.369 3.164 1.00 0.00 C ATOM 368 CD1 LEU A 27 4.823 -2.042 2.934 1.00 0.00 C ATOM 369 CD2 LEU A 27 2.678 -3.289 2.685 1.00 0.00 C ATOM 0 H LEU A 27 3.158 -5.234 0.857 1.00 0.00 H new ATOM 0 HA LEU A 27 5.067 -3.311 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.353 -5.442 2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.863 -4.591 2.927 1.00 0.00 H new ATOM 0 HG LEU A 27 4.099 -3.583 4.233 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.272 -1.244 3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.833 -2.093 3.340 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.872 -1.836 1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.169 -2.473 3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.662 -3.108 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.169 -4.228 2.903 1.00 0.00 H new ATOM 380 N LYS A 28 6.447 -6.215 0.162 1.00 0.00 N ATOM 381 CA LYS A 28 7.703 -6.858 -0.218 1.00 0.00 C ATOM 382 C LYS A 28 8.436 -6.070 -1.306 1.00 0.00 C ATOM 383 O LYS A 28 9.652 -6.048 -1.325 1.00 0.00 O ATOM 384 CB LYS A 28 7.491 -8.305 -0.688 1.00 0.00 C ATOM 385 CG LYS A 28 6.649 -8.438 -1.946 1.00 0.00 C ATOM 386 CD LYS A 28 6.545 -9.880 -2.439 1.00 0.00 C ATOM 387 CE LYS A 28 7.867 -10.429 -2.983 1.00 0.00 C ATOM 388 NZ LYS A 28 8.907 -10.627 -1.932 1.00 0.00 N ATOM 0 H LYS A 28 5.628 -6.821 0.111 1.00 0.00 H new ATOM 0 HA LYS A 28 8.319 -6.873 0.681 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.464 -8.763 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.016 -8.869 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.648 -8.053 -1.750 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.080 -7.820 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.206 -10.514 -1.620 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.787 -9.936 -3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.679 -11.380 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.252 -9.745 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.411 -11.520 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.583 -9.837 -1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.453 -10.662 -0.997 1.00 0.00 H new ATOM 398 N VAL A 29 7.706 -5.478 -2.244 1.00 0.00 N ATOM 399 CA VAL A 29 8.344 -4.772 -3.354 1.00 0.00 C ATOM 400 C VAL A 29 9.320 -3.699 -2.852 1.00 0.00 C ATOM 401 O VAL A 29 10.411 -3.532 -3.398 1.00 0.00 O ATOM 402 CB VAL A 29 7.312 -4.137 -4.320 1.00 0.00 C ATOM 403 CG1 VAL A 29 6.393 -5.201 -4.899 1.00 0.00 C ATOM 404 CG2 VAL A 29 6.499 -3.043 -3.644 1.00 0.00 C ATOM 0 H VAL A 29 6.686 -5.471 -2.261 1.00 0.00 H new ATOM 0 HA VAL A 29 8.904 -5.524 -3.910 1.00 0.00 H new ATOM 0 HB VAL A 29 7.872 -3.675 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.676 -4.734 -5.574 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.985 -5.933 -5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.858 -5.699 -4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.788 -2.625 -4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.958 -3.463 -2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.167 -2.256 -3.294 1.00 0.00 H new ATOM 414 N HIS A 30 8.929 -2.978 -1.807 1.00 0.00 N ATOM 415 CA HIS A 30 9.774 -1.931 -1.249 1.00 0.00 C ATOM 416 C HIS A 30 10.881 -2.522 -0.376 1.00 0.00 C ATOM 417 O HIS A 30 12.061 -2.221 -0.560 1.00 0.00 O ATOM 418 CB HIS A 30 8.935 -0.956 -0.414 1.00 0.00 C ATOM 419 CG HIS A 30 7.803 -0.301 -1.151 1.00 0.00 C ATOM 420 ND1 HIS A 30 7.950 0.541 -2.235 1.00 0.00 N ATOM 421 CD2 HIS A 30 6.472 -0.364 -0.909 1.00 0.00 C ATOM 422 CE1 HIS A 30 6.721 0.960 -2.599 1.00 0.00 C ATOM 423 NE2 HIS A 30 5.795 0.435 -1.820 1.00 0.00 N ATOM 0 H HIS A 30 8.035 -3.099 -1.331 1.00 0.00 H new ATOM 0 HA HIS A 30 10.232 -1.397 -2.082 1.00 0.00 H new ATOM 0 HB2 HIS A 30 8.528 -1.492 0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 30 9.591 -0.179 -0.022 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.830 0.800 -2.681 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.008 -0.947 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.522 1.635 -3.418 1.00 0.00 H new ATOM 430 N THR A 31 10.491 -3.333 0.599 1.00 0.00 N ATOM 431 CA THR A 31 11.443 -3.925 1.535 1.00 0.00 C ATOM 432 C THR A 31 12.026 -5.242 1.004 1.00 0.00 C ATOM 433 O THR A 31 12.173 -6.222 1.743 1.00 0.00 O ATOM 434 CB THR A 31 10.791 -4.137 2.924 1.00 0.00 C ATOM 435 OG1 THR A 31 11.741 -4.676 3.853 1.00 0.00 O ATOM 436 CG2 THR A 31 9.579 -5.056 2.838 1.00 0.00 C ATOM 0 H THR A 31 9.520 -3.597 0.764 1.00 0.00 H new ATOM 0 HA THR A 31 12.269 -3.222 1.642 1.00 0.00 H new ATOM 0 HB THR A 31 10.458 -3.161 3.278 1.00 0.00 H new ATOM 0 HG1 THR A 31 12.216 -5.425 3.437 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.147 -5.182 3.831 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.836 -4.617 2.172 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.886 -6.027 2.450 1.00 0.00 H new ATOM 444 N ASP A 32 12.366 -5.255 -0.277 1.00 0.00 N ATOM 445 CA ASP A 32 12.933 -6.442 -0.915 1.00 0.00 C ATOM 446 C ASP A 32 13.374 -6.098 -2.338 1.00 0.00 C ATOM 447 O ASP A 32 14.469 -5.565 -2.532 1.00 0.00 O ATOM 448 CB ASP A 32 11.912 -7.597 -0.907 1.00 0.00 C ATOM 449 CG ASP A 32 12.430 -8.900 -1.481 1.00 0.00 C ATOM 450 OD1 ASP A 32 13.635 -9.005 -1.776 1.00 0.00 O ATOM 451 OD2 ASP A 32 11.624 -9.845 -1.603 1.00 0.00 O ATOM 0 H ASP A 32 12.260 -4.455 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 32 13.807 -6.772 -0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.587 -7.771 0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.032 -7.291 -1.472 1.00 0.00 H new ATOM 455 N THR A 33 12.553 -6.418 -3.333 1.00 0.00 N ATOM 456 CA THR A 33 12.913 -6.164 -4.717 1.00 0.00 C ATOM 457 C THR A 33 11.677 -6.172 -5.619 1.00 0.00 C ATOM 458 O THR A 33 10.714 -6.896 -5.364 1.00 0.00 O ATOM 459 CB THR A 33 13.937 -7.210 -5.221 1.00 0.00 C ATOM 460 OG1 THR A 33 14.374 -6.884 -6.547 1.00 0.00 O ATOM 461 CG2 THR A 33 13.348 -8.616 -5.211 1.00 0.00 C ATOM 0 H THR A 33 11.639 -6.852 -3.204 1.00 0.00 H new ATOM 0 HA THR A 33 13.369 -5.175 -4.761 1.00 0.00 H new ATOM 0 HB THR A 33 14.789 -7.188 -4.541 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.022 -7.553 -6.852 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.093 -9.325 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.056 -8.881 -4.195 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.473 -8.649 -5.860 1.00 0.00 H new ATOM 469 N LEU A 34 11.746 -5.407 -6.705 1.00 0.00 N ATOM 470 CA LEU A 34 10.679 -5.370 -7.700 1.00 0.00 C ATOM 471 C LEU A 34 11.251 -4.878 -9.027 1.00 0.00 C ATOM 472 O LEU A 34 10.996 -5.460 -10.082 1.00 0.00 O ATOM 473 CB LEU A 34 9.501 -4.466 -7.272 1.00 0.00 C ATOM 474 CG LEU A 34 9.749 -2.946 -7.271 1.00 0.00 C ATOM 475 CD1 LEU A 34 8.458 -2.205 -6.974 1.00 0.00 C ATOM 476 CD2 LEU A 34 10.807 -2.546 -6.260 1.00 0.00 C ATOM 0 H LEU A 34 12.537 -4.800 -6.919 1.00 0.00 H new ATOM 0 HA LEU A 34 10.285 -6.381 -7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.659 -4.671 -7.933 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.196 -4.760 -6.268 1.00 0.00 H new ATOM 0 HG LEU A 34 10.111 -2.675 -8.263 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.646 -1.131 -6.976 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.717 -2.445 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.083 -2.506 -5.996 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.951 -1.466 -6.292 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.485 -2.840 -5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.746 -3.045 -6.500 1.00 0.00 H new ATOM 487 N SER A 35 12.081 -3.845 -8.946 1.00 0.00 N ATOM 488 CA SER A 35 12.767 -3.300 -10.102 1.00 0.00 C ATOM 489 C SER A 35 13.943 -2.445 -9.639 1.00 0.00 C ATOM 490 O SER A 35 13.823 -1.804 -8.569 1.00 0.00 O ATOM 491 CB SER A 35 11.796 -2.487 -10.965 1.00 0.00 C ATOM 492 OG SER A 35 11.150 -1.473 -10.208 1.00 0.00 O ATOM 493 OXT SER A 35 14.989 -2.440 -10.319 1.00 0.00 O ATOM 0 H SER A 35 12.295 -3.363 -8.073 1.00 0.00 H new ATOM 0 HA SER A 35 13.150 -4.116 -10.715 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.338 -2.033 -11.795 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.048 -3.152 -11.398 1.00 0.00 H new ATOM 0 HG SER A 35 10.539 -0.971 -10.787 1.00 0.00 H new TER 498 SER A 35 HETATM 499 ZN ZN A 36 3.841 0.565 -2.044 1.00 0.00 ZN