USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 375 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 37 SER OG : rot 180:sc= 0.00902 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 109:sc= 1.18 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 65 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0318) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 25 -13.919 -3.415 6.403 1.00 0.00 N ATOM 16 CA PRO A 25 -13.937 -3.773 4.964 1.00 0.00 C ATOM 17 C PRO A 25 -12.873 -4.831 4.661 1.00 0.00 C ATOM 18 O PRO A 25 -11.770 -4.520 4.257 1.00 0.00 O ATOM 19 CB PRO A 25 -13.617 -2.456 4.263 1.00 0.00 C ATOM 20 CG PRO A 25 -12.846 -1.660 5.268 1.00 0.00 C ATOM 21 CD PRO A 25 -13.313 -2.098 6.632 1.00 0.00 C ATOM 0 HA PRO A 25 -14.886 -4.201 4.640 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.032 -2.622 3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -14.527 -1.937 3.963 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.775 -1.830 5.154 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -13.016 -0.593 5.127 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.483 -2.159 7.336 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -14.034 -1.396 7.050 1.00 0.00 H new ATOM 29 N VAL A 26 -13.196 -6.080 4.857 1.00 0.00 N ATOM 30 CA VAL A 26 -12.207 -7.162 4.584 1.00 0.00 C ATOM 31 C VAL A 26 -11.782 -7.136 3.114 1.00 0.00 C ATOM 32 O VAL A 26 -10.652 -7.434 2.779 1.00 0.00 O ATOM 33 CB VAL A 26 -12.944 -8.460 4.909 1.00 0.00 C ATOM 34 CG1 VAL A 26 -13.977 -8.748 3.817 1.00 0.00 C ATOM 35 CG2 VAL A 26 -11.938 -9.611 4.975 1.00 0.00 C ATOM 0 H VAL A 26 -14.104 -6.399 5.195 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.298 -7.050 5.175 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.450 -8.361 5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -14.503 -9.674 4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -14.692 -7.927 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.472 -8.848 2.856 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.461 -10.539 5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.434 -9.709 4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.201 -9.406 5.752 1.00 0.00 H new ATOM 45 N LEU A 27 -12.678 -6.783 2.233 1.00 0.00 N ATOM 46 CA LEU A 27 -12.328 -6.746 0.784 1.00 0.00 C ATOM 47 C LEU A 27 -11.151 -5.797 0.548 1.00 0.00 C ATOM 48 O LEU A 27 -10.287 -6.051 -0.268 1.00 0.00 O ATOM 49 CB LEU A 27 -13.584 -6.217 0.090 1.00 0.00 C ATOM 50 CG LEU A 27 -13.653 -6.771 -1.333 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.358 -6.437 -2.074 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.831 -8.290 -1.279 1.00 0.00 C ATOM 0 H LEU A 27 -13.638 -6.518 2.454 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.030 -7.724 0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.472 -6.511 0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.568 -5.127 0.067 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.497 -6.323 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.407 -6.832 -3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.229 -5.355 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.513 -6.885 -1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.880 -8.687 -2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.986 -8.737 -0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.754 -8.530 -0.750 1.00 0.00 H new ATOM 64 N VAL A 28 -11.115 -4.703 1.256 1.00 0.00 N ATOM 65 CA VAL A 28 -10.001 -3.730 1.076 1.00 0.00 C ATOM 66 C VAL A 28 -8.657 -4.384 1.407 1.00 0.00 C ATOM 67 O VAL A 28 -7.684 -4.217 0.699 1.00 0.00 O ATOM 68 CB VAL A 28 -10.312 -2.604 2.061 1.00 0.00 C ATOM 69 CG1 VAL A 28 -9.106 -1.669 2.177 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.524 -1.816 1.560 1.00 0.00 C ATOM 0 H VAL A 28 -11.811 -4.440 1.954 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.924 -3.371 0.050 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.530 -3.029 3.041 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.333 -0.868 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.243 -2.231 2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.882 -1.241 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.750 -1.011 2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.303 -1.393 0.580 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.384 -2.481 1.483 1.00 0.00 H new ATOM 80 N ILE A 29 -8.595 -5.129 2.477 1.00 0.00 N ATOM 81 CA ILE A 29 -7.316 -5.804 2.843 1.00 0.00 C ATOM 82 C ILE A 29 -6.948 -6.853 1.790 1.00 0.00 C ATOM 83 O ILE A 29 -5.795 -7.026 1.449 1.00 0.00 O ATOM 84 CB ILE A 29 -7.595 -6.471 4.189 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.943 -5.401 5.225 1.00 0.00 C ATOM 86 CG2 ILE A 29 -6.352 -7.236 4.647 1.00 0.00 C ATOM 87 CD1 ILE A 29 -8.367 -6.073 6.532 1.00 0.00 C ATOM 0 H ILE A 29 -9.374 -5.300 3.113 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.481 -5.105 2.897 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.430 -7.163 4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.083 -4.755 5.399 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.748 -4.767 4.852 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.551 -7.712 5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.102 -7.998 3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.517 -6.544 4.751 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.615 -5.310 7.270 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.240 -6.701 6.352 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.549 -6.688 6.907 1.00 0.00 H new ATOM 99 N LEU A 30 -7.920 -7.553 1.276 1.00 0.00 N ATOM 100 CA LEU A 30 -7.628 -8.599 0.253 1.00 0.00 C ATOM 101 C LEU A 30 -7.010 -7.966 -0.998 1.00 0.00 C ATOM 102 O LEU A 30 -6.059 -8.474 -1.557 1.00 0.00 O ATOM 103 CB LEU A 30 -8.987 -9.215 -0.073 1.00 0.00 C ATOM 104 CG LEU A 30 -8.802 -10.369 -1.058 1.00 0.00 C ATOM 105 CD1 LEU A 30 -8.164 -11.557 -0.335 1.00 0.00 C ATOM 106 CD2 LEU A 30 -10.166 -10.783 -1.613 1.00 0.00 C ATOM 0 H LEU A 30 -8.905 -7.447 1.519 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.916 -9.341 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.463 -9.575 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.647 -8.460 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.156 -10.052 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.031 -12.381 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.194 -11.261 0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.811 -11.876 0.482 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.038 -11.606 -2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.810 -11.102 -0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.623 -9.936 -2.125 1.00 0.00 H new ATOM 118 N LEU A 31 -7.545 -6.862 -1.442 1.00 0.00 N ATOM 119 CA LEU A 31 -6.986 -6.196 -2.654 1.00 0.00 C ATOM 120 C LEU A 31 -5.548 -5.739 -2.396 1.00 0.00 C ATOM 121 O LEU A 31 -4.675 -5.908 -3.223 1.00 0.00 O ATOM 122 CB LEU A 31 -7.900 -4.995 -2.899 1.00 0.00 C ATOM 123 CG LEU A 31 -7.565 -4.373 -4.255 1.00 0.00 C ATOM 124 CD1 LEU A 31 -8.790 -3.635 -4.796 1.00 0.00 C ATOM 125 CD2 LEU A 31 -6.407 -3.385 -4.090 1.00 0.00 C ATOM 0 H LEU A 31 -8.345 -6.392 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.951 -6.864 -3.514 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.944 -5.308 -2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.772 -4.258 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.277 -5.159 -4.953 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.550 -3.192 -5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.615 -4.337 -4.913 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.079 -2.849 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.167 -2.941 -5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.695 -2.600 -3.391 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.533 -3.910 -3.705 1.00 0.00 H new ATOM 137 N GLY A 32 -5.294 -5.160 -1.253 1.00 0.00 N ATOM 138 CA GLY A 32 -3.911 -4.697 -0.945 1.00 0.00 C ATOM 139 C GLY A 32 -2.975 -5.904 -0.863 1.00 0.00 C ATOM 140 O GLY A 32 -1.845 -5.859 -1.304 1.00 0.00 O ATOM 0 H GLY A 32 -5.983 -4.988 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.567 -4.008 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.901 -4.151 -0.002 1.00 0.00 H new ATOM 144 N VAL A 33 -3.441 -6.986 -0.300 1.00 0.00 N ATOM 145 CA VAL A 33 -2.581 -8.197 -0.175 1.00 0.00 C ATOM 146 C VAL A 33 -2.100 -8.653 -1.555 1.00 0.00 C ATOM 147 O VAL A 33 -0.942 -8.968 -1.749 1.00 0.00 O ATOM 148 CB VAL A 33 -3.488 -9.259 0.449 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.782 -10.617 0.420 1.00 0.00 C ATOM 150 CG2 VAL A 33 -3.798 -8.877 1.898 1.00 0.00 C ATOM 0 H VAL A 33 -4.383 -7.083 0.080 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.691 -8.010 0.426 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.417 -9.321 -0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.429 -11.373 0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.561 -10.890 -0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.853 -10.556 0.986 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.444 -9.633 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.869 -8.814 2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.302 -7.911 1.920 1.00 0.00 H new ATOM 160 N VAL A 34 -2.984 -8.697 -2.512 1.00 0.00 N ATOM 161 CA VAL A 34 -2.587 -9.120 -3.886 1.00 0.00 C ATOM 162 C VAL A 34 -1.519 -8.180 -4.454 1.00 0.00 C ATOM 163 O VAL A 34 -0.581 -8.610 -5.097 1.00 0.00 O ATOM 164 CB VAL A 34 -3.872 -9.030 -4.708 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.553 -9.258 -6.186 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.856 -10.099 -4.229 1.00 0.00 C ATOM 0 H VAL A 34 -3.969 -8.457 -2.402 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.157 -10.122 -3.899 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.315 -8.042 -4.582 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.471 -9.193 -6.770 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.851 -8.498 -6.528 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.110 -10.246 -6.314 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.774 -10.037 -4.814 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.411 -11.086 -4.356 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.085 -9.937 -3.176 1.00 0.00 H new ATOM 176 N GLY A 35 -1.655 -6.902 -4.231 1.00 0.00 N ATOM 177 CA GLY A 35 -0.646 -5.944 -4.766 1.00 0.00 C ATOM 178 C GLY A 35 0.735 -6.266 -4.189 1.00 0.00 C ATOM 179 O GLY A 35 1.732 -6.223 -4.882 1.00 0.00 O ATOM 0 H GLY A 35 -2.419 -6.480 -3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.618 -6.002 -5.854 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.928 -4.923 -4.508 1.00 0.00 H new ATOM 183 N LEU A 36 0.805 -6.585 -2.925 1.00 0.00 N ATOM 184 CA LEU A 36 2.126 -6.908 -2.310 1.00 0.00 C ATOM 185 C LEU A 36 2.768 -8.108 -3.016 1.00 0.00 C ATOM 186 O LEU A 36 3.964 -8.150 -3.224 1.00 0.00 O ATOM 187 CB LEU A 36 1.810 -7.255 -0.854 1.00 0.00 C ATOM 188 CG LEU A 36 1.216 -6.033 -0.153 1.00 0.00 C ATOM 189 CD1 LEU A 36 0.977 -6.360 1.322 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.190 -4.857 -0.260 1.00 0.00 C ATOM 0 H LEU A 36 0.007 -6.636 -2.292 1.00 0.00 H new ATOM 0 HA LEU A 36 2.829 -6.079 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.108 -8.088 -0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.717 -7.576 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 36 0.271 -5.767 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.553 -5.490 1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.284 -7.198 1.401 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.923 -6.626 1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.766 -3.986 0.240 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.135 -5.123 0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.364 -4.623 -1.310 1.00 0.00 H new ATOM 202 N SER A 37 1.983 -9.084 -3.378 1.00 0.00 N ATOM 203 CA SER A 37 2.546 -10.283 -4.065 1.00 0.00 C ATOM 204 C SER A 37 3.259 -9.881 -5.362 1.00 0.00 C ATOM 205 O SER A 37 4.372 -10.297 -5.622 1.00 0.00 O ATOM 206 CB SER A 37 1.330 -11.158 -4.373 1.00 0.00 C ATOM 207 OG SER A 37 0.614 -11.410 -3.171 1.00 0.00 O ATOM 0 H SER A 37 0.974 -9.104 -3.228 1.00 0.00 H new ATOM 0 HA SER A 37 3.285 -10.799 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.684 -10.661 -5.097 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.649 -12.098 -4.823 1.00 0.00 H new ATOM 0 HG SER A 37 -0.167 -11.969 -3.366 1.00 0.00 H new ATOM 213 N ALA A 38 2.632 -9.079 -6.178 1.00 0.00 N ATOM 214 CA ALA A 38 3.298 -8.623 -7.434 1.00 0.00 C ATOM 215 C ALA A 38 4.645 -7.969 -7.116 1.00 0.00 C ATOM 216 O ALA A 38 5.589 -8.069 -7.874 1.00 0.00 O ATOM 217 CB ALA A 38 2.337 -7.601 -8.043 1.00 0.00 C ATOM 0 H ALA A 38 1.689 -8.719 -6.031 1.00 0.00 H new ATOM 0 HA ALA A 38 3.501 -9.450 -8.115 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.756 -7.217 -8.973 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.379 -8.079 -8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.190 -6.778 -7.344 1.00 0.00 H new ATOM 223 N LEU A 39 4.739 -7.296 -6.003 1.00 0.00 N ATOM 224 CA LEU A 39 6.024 -6.635 -5.636 1.00 0.00 C ATOM 225 C LEU A 39 6.707 -7.384 -4.488 1.00 0.00 C ATOM 226 O LEU A 39 6.311 -7.282 -3.345 1.00 0.00 O ATOM 227 CB LEU A 39 5.625 -5.226 -5.193 1.00 0.00 C ATOM 228 CG LEU A 39 6.884 -4.413 -4.898 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.576 -4.046 -6.211 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.498 -3.134 -4.152 1.00 0.00 C ATOM 0 H LEU A 39 3.981 -7.175 -5.331 1.00 0.00 H new ATOM 0 HA LEU A 39 6.732 -6.623 -6.465 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.039 -4.740 -5.973 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.995 -5.277 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 39 7.563 -5.005 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.474 -3.466 -5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.849 -4.956 -6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.898 -3.454 -6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.395 -2.552 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.819 -2.544 -4.768 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.004 -3.394 -3.216 1.00 0.00 H new ATOM 242 N THR A 40 7.726 -8.144 -4.785 1.00 0.00 N ATOM 243 CA THR A 40 8.425 -8.908 -3.712 1.00 0.00 C ATOM 244 C THR A 40 9.942 -8.881 -3.930 1.00 0.00 C ATOM 245 O THR A 40 10.629 -9.852 -3.680 1.00 0.00 O ATOM 246 CB THR A 40 7.888 -10.335 -3.833 1.00 0.00 C ATOM 247 OG1 THR A 40 8.018 -10.776 -5.179 1.00 0.00 O ATOM 248 CG2 THR A 40 6.415 -10.362 -3.424 1.00 0.00 C ATOM 0 H THR A 40 8.105 -8.269 -5.724 1.00 0.00 H new ATOM 0 HA THR A 40 8.247 -8.485 -2.724 1.00 0.00 H new ATOM 0 HB THR A 40 8.457 -10.996 -3.178 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.676 -11.691 -5.258 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.032 -11.379 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.318 -10.024 -2.392 1.00 0.00 H new ATOM 0 HG23 THR A 40 5.844 -9.703 -4.077 1.00 0.00 H new ATOM 256 N GLY A 41 10.471 -7.784 -4.395 1.00 0.00 N ATOM 257 CA GLY A 41 11.941 -7.716 -4.643 1.00 0.00 C ATOM 258 C GLY A 41 12.477 -6.355 -4.195 1.00 0.00 C ATOM 259 O GLY A 41 11.805 -5.348 -4.301 1.00 0.00 O ATOM 0 H GLY A 41 9.952 -6.933 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.448 -8.514 -4.101 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.148 -7.869 -5.702 1.00 0.00 H new ATOM 263 N TYR A 42 13.682 -6.316 -3.693 1.00 0.00 N ATOM 264 CA TYR A 42 14.264 -5.016 -3.246 1.00 0.00 C ATOM 265 C TYR A 42 14.429 -4.065 -4.436 1.00 0.00 C ATOM 266 O TYR A 42 14.280 -4.451 -5.578 1.00 0.00 O ATOM 267 CB TYR A 42 15.628 -5.375 -2.659 1.00 0.00 C ATOM 268 CG TYR A 42 16.207 -4.170 -1.956 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.798 -3.854 -0.655 1.00 0.00 C ATOM 270 CD2 TYR A 42 17.154 -3.368 -2.607 1.00 0.00 C ATOM 271 CE1 TYR A 42 16.334 -2.734 -0.005 1.00 0.00 C ATOM 272 CE2 TYR A 42 17.689 -2.250 -1.957 1.00 0.00 C ATOM 273 CZ TYR A 42 17.282 -1.934 -0.656 1.00 0.00 C ATOM 274 OH TYR A 42 17.810 -0.832 -0.014 1.00 0.00 O ATOM 0 H TYR A 42 14.289 -7.127 -3.573 1.00 0.00 H new ATOM 0 HA TYR A 42 13.626 -4.509 -2.523 1.00 0.00 H new ATOM 0 HB2 TYR A 42 15.528 -6.204 -1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.301 -5.706 -3.450 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.070 -4.473 -0.152 1.00 0.00 H new ATOM 0 HD2 TYR A 42 17.471 -3.613 -3.610 1.00 0.00 H new ATOM 0 HE1 TYR A 42 16.016 -2.488 0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 42 18.417 -1.631 -2.460 1.00 0.00 H new ATOM 0 HH TYR A 42 18.454 -0.387 -0.604 1.00 0.00 H new ATOM 284 N LEU A 43 14.743 -2.825 -4.174 1.00 0.00 N ATOM 285 CA LEU A 43 14.903 -1.842 -5.285 1.00 0.00 C ATOM 286 C LEU A 43 15.427 -0.512 -4.736 1.00 0.00 C ATOM 287 O LEU A 43 14.876 0.047 -3.808 1.00 0.00 O ATOM 288 CB LEU A 43 13.499 -1.664 -5.864 1.00 0.00 C ATOM 289 CG LEU A 43 13.564 -0.768 -7.102 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.210 -1.538 -8.257 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.148 -0.348 -7.501 1.00 0.00 C ATOM 0 H LEU A 43 14.896 -2.450 -3.238 1.00 0.00 H new ATOM 0 HA LEU A 43 15.614 -2.181 -6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.077 -2.634 -6.127 1.00 0.00 H new ATOM 0 HB3 LEU A 43 12.840 -1.222 -5.117 1.00 0.00 H new ATOM 0 HG LEU A 43 14.158 0.118 -6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.256 -0.899 -9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.218 -1.840 -7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.616 -2.424 -8.481 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.193 0.291 -8.383 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.555 -1.235 -7.725 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.686 0.200 -6.680 1.00 0.00 H new ATOM 303 N ASP A 44 16.488 0.001 -5.300 1.00 0.00 N ATOM 304 CA ASP A 44 17.034 1.301 -4.813 1.00 0.00 C ATOM 305 C ASP A 44 16.073 2.444 -5.156 1.00 0.00 C ATOM 306 O ASP A 44 15.016 2.230 -5.716 1.00 0.00 O ATOM 307 CB ASP A 44 18.360 1.474 -5.554 1.00 0.00 C ATOM 308 CG ASP A 44 19.346 0.399 -5.095 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.048 -0.275 -4.123 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.384 0.269 -5.723 1.00 0.00 O ATOM 0 H ASP A 44 16.999 -0.423 -6.075 1.00 0.00 H new ATOM 0 HA ASP A 44 17.166 1.314 -3.731 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.200 1.400 -6.630 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.770 2.465 -5.360 1.00 0.00 H new ATOM 315 N TYR A 45 16.431 3.654 -4.826 1.00 0.00 N ATOM 316 CA TYR A 45 15.531 4.805 -5.121 1.00 0.00 C ATOM 317 C TYR A 45 16.056 5.592 -6.324 1.00 0.00 C ATOM 318 O TYR A 45 17.212 5.963 -6.378 1.00 0.00 O ATOM 319 CB TYR A 45 15.565 5.666 -3.858 1.00 0.00 C ATOM 320 CG TYR A 45 16.845 6.467 -3.831 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.002 5.920 -3.264 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.873 7.759 -4.371 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.188 6.663 -3.238 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.060 8.502 -4.344 1.00 0.00 C ATOM 325 CZ TYR A 45 19.216 7.955 -3.777 1.00 0.00 C ATOM 326 OH TYR A 45 20.385 8.688 -3.751 1.00 0.00 O ATOM 0 H TYR A 45 17.308 3.896 -4.365 1.00 0.00 H new ATOM 0 HA TYR A 45 14.519 4.486 -5.370 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.704 6.334 -3.837 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.500 5.034 -2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 45 17.980 4.924 -2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.980 8.182 -4.808 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.081 6.240 -2.802 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.083 9.498 -4.761 1.00 0.00 H new ATOM 0 HH TYR A 45 20.232 9.562 -4.167 1.00 0.00 H new ATOM 336 N VAL A 46 15.217 5.851 -7.288 1.00 0.00 N ATOM 337 CA VAL A 46 15.669 6.617 -8.485 1.00 0.00 C ATOM 338 C VAL A 46 15.280 8.091 -8.346 1.00 0.00 C ATOM 339 O VAL A 46 15.253 8.637 -7.260 1.00 0.00 O ATOM 340 CB VAL A 46 14.937 5.979 -9.665 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.095 4.459 -9.600 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.452 6.340 -9.597 1.00 0.00 C ATOM 0 H VAL A 46 14.238 5.566 -7.300 1.00 0.00 H new ATOM 0 HA VAL A 46 16.751 6.584 -8.612 1.00 0.00 H new ATOM 0 HB VAL A 46 15.359 6.349 -10.599 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.573 4.003 -10.441 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.153 4.201 -9.646 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.671 4.089 -8.666 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.928 5.886 -10.438 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.030 5.969 -8.663 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.338 7.423 -9.641 1.00 0.00 H new ATOM 352 N LEU A 47 14.978 8.742 -9.437 1.00 0.00 N ATOM 353 CA LEU A 47 14.605 10.183 -9.367 1.00 0.00 C ATOM 354 C LEU A 47 13.397 10.375 -8.449 1.00 0.00 C ATOM 355 O LEU A 47 13.282 11.367 -7.757 1.00 0.00 O ATOM 356 CB LEU A 47 14.248 10.570 -10.803 1.00 0.00 C ATOM 357 CG LEU A 47 15.479 10.422 -11.696 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.137 10.886 -13.114 1.00 0.00 C ATOM 359 CD2 LEU A 47 16.617 11.281 -11.142 1.00 0.00 C ATOM 0 H LEU A 47 14.974 8.338 -10.373 1.00 0.00 H new ATOM 0 HA LEU A 47 15.411 10.797 -8.965 1.00 0.00 H new ATOM 0 HB2 LEU A 47 13.441 9.936 -11.171 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.886 11.598 -10.834 1.00 0.00 H new ATOM 0 HG LEU A 47 15.789 9.377 -11.718 1.00 0.00 H new ATOM 0 HD11 LEU A 47 16.014 10.781 -13.753 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.325 10.277 -13.510 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.828 11.931 -13.090 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.495 11.176 -11.779 1.00 0.00 H new ATOM 0 HD22 LEU A 47 16.307 12.326 -11.121 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.860 10.954 -10.131 1.00 0.00 H new ATOM 371 N LEU A 48 12.490 9.436 -8.443 1.00 0.00 N ATOM 372 CA LEU A 48 11.288 9.566 -7.569 1.00 0.00 C ATOM 373 C LEU A 48 10.844 8.193 -7.053 1.00 0.00 C ATOM 374 O LEU A 48 10.500 7.323 -7.829 1.00 0.00 O ATOM 375 CB LEU A 48 10.211 10.170 -8.471 1.00 0.00 C ATOM 376 CG LEU A 48 9.982 11.633 -8.086 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.616 12.437 -9.333 1.00 0.00 C ATOM 378 CD2 LEU A 48 8.840 11.720 -7.071 1.00 0.00 C ATOM 0 H LEU A 48 12.529 8.585 -9.005 1.00 0.00 H new ATOM 0 HA LEU A 48 11.485 10.181 -6.691 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.516 10.101 -9.515 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.282 9.608 -8.373 1.00 0.00 H new ATOM 0 HG LEU A 48 10.892 12.039 -7.646 1.00 0.00 H new ATOM 0 HD11 LEU A 48 9.453 13.479 -9.059 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.428 12.375 -10.057 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.705 12.031 -9.774 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.676 12.762 -6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.930 11.314 -7.512 1.00 0.00 H new ATOM 0 HD23 LEU A 48 9.100 11.147 -6.181 1.00 0.00 H new ATOM 390 N PRO A 49 10.860 8.050 -5.757 1.00 0.00 N ATOM 391 CA PRO A 49 10.453 6.769 -5.128 1.00 0.00 C ATOM 392 C PRO A 49 8.942 6.565 -5.276 1.00 0.00 C ATOM 393 O PRO A 49 8.212 6.534 -4.306 1.00 0.00 O ATOM 394 CB PRO A 49 10.842 6.950 -3.663 1.00 0.00 C ATOM 395 CG PRO A 49 10.841 8.430 -3.448 1.00 0.00 C ATOM 396 CD PRO A 49 11.248 9.056 -4.756 1.00 0.00 C ATOM 0 HA PRO A 49 10.924 5.896 -5.580 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.132 6.454 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.823 6.521 -3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.853 8.776 -3.144 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.535 8.706 -2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.738 10.005 -4.922 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.318 9.260 -4.787 1.00 0.00 H new ATOM 404 N ALA A 50 8.470 6.421 -6.486 1.00 0.00 N ATOM 405 CA ALA A 50 7.008 6.214 -6.698 1.00 0.00 C ATOM 406 C ALA A 50 6.515 5.028 -5.862 1.00 0.00 C ATOM 407 O ALA A 50 5.387 5.001 -5.411 1.00 0.00 O ATOM 408 CB ALA A 50 6.863 5.911 -8.190 1.00 0.00 C ATOM 0 H ALA A 50 9.034 6.438 -7.336 1.00 0.00 H new ATOM 0 HA ALA A 50 6.421 7.082 -6.398 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.812 5.746 -8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.238 6.754 -8.771 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.436 5.017 -8.437 1.00 0.00 H new ATOM 414 N LEU A 51 7.353 4.049 -5.653 1.00 0.00 N ATOM 415 CA LEU A 51 6.933 2.861 -4.853 1.00 0.00 C ATOM 416 C LEU A 51 6.752 3.249 -3.381 1.00 0.00 C ATOM 417 O LEU A 51 5.776 2.895 -2.751 1.00 0.00 O ATOM 418 CB LEU A 51 8.076 1.855 -5.007 1.00 0.00 C ATOM 419 CG LEU A 51 9.394 2.506 -4.580 1.00 0.00 C ATOM 420 CD1 LEU A 51 9.738 2.082 -3.151 1.00 0.00 C ATOM 421 CD2 LEU A 51 10.515 2.060 -5.524 1.00 0.00 C ATOM 0 H LEU A 51 8.311 4.020 -6.002 1.00 0.00 H new ATOM 0 HA LEU A 51 5.981 2.451 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.881 0.972 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.143 1.521 -6.042 1.00 0.00 H new ATOM 0 HG LEU A 51 9.290 3.590 -4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 51 10.677 2.547 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.943 2.399 -2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.840 0.998 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 51 11.453 2.524 -5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.616 0.975 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.275 2.363 -6.543 1.00 0.00 H new ATOM 433 N ALA A 52 7.689 3.971 -2.831 1.00 0.00 N ATOM 434 CA ALA A 52 7.564 4.396 -1.407 1.00 0.00 C ATOM 435 C ALA A 52 6.250 5.154 -1.190 1.00 0.00 C ATOM 436 O ALA A 52 5.539 4.921 -0.233 1.00 0.00 O ATOM 437 CB ALA A 52 8.760 5.317 -1.165 1.00 0.00 C ATOM 0 H ALA A 52 8.536 4.285 -3.305 1.00 0.00 H new ATOM 0 HA ALA A 52 7.555 3.548 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.742 5.674 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.684 4.767 -1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.708 6.167 -1.845 1.00 0.00 H new ATOM 443 N ILE A 53 5.925 6.059 -2.072 1.00 0.00 N ATOM 444 CA ILE A 53 4.646 6.814 -1.930 1.00 0.00 C ATOM 445 C ILE A 53 3.451 5.874 -2.105 1.00 0.00 C ATOM 446 O ILE A 53 2.491 5.930 -1.364 1.00 0.00 O ATOM 447 CB ILE A 53 4.676 7.856 -3.050 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.870 8.791 -2.842 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.382 8.670 -3.025 1.00 0.00 C ATOM 450 CD1 ILE A 53 5.962 9.772 -4.013 1.00 0.00 C ATOM 0 H ILE A 53 6.489 6.309 -2.885 1.00 0.00 H new ATOM 0 HA ILE A 53 4.546 7.273 -0.946 1.00 0.00 H new ATOM 0 HB ILE A 53 4.770 7.353 -4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.759 9.337 -1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.790 8.212 -2.766 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.404 9.412 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.531 8.005 -3.171 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.288 9.174 -2.063 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.812 10.437 -3.864 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.093 9.218 -4.942 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.046 10.360 -4.068 1.00 0.00 H new ATOM 462 N PHE A 54 3.502 5.011 -3.082 1.00 0.00 N ATOM 463 CA PHE A 54 2.371 4.063 -3.303 1.00 0.00 C ATOM 464 C PHE A 54 2.084 3.265 -2.027 1.00 0.00 C ATOM 465 O PHE A 54 0.950 3.127 -1.613 1.00 0.00 O ATOM 466 CB PHE A 54 2.849 3.136 -4.421 1.00 0.00 C ATOM 467 CG PHE A 54 1.733 2.198 -4.813 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.782 2.597 -5.759 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.651 0.928 -4.231 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.251 1.726 -6.125 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.617 0.056 -4.596 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.334 0.456 -5.542 1.00 0.00 C ATOM 0 H PHE A 54 4.278 4.920 -3.738 1.00 0.00 H new ATOM 0 HA PHE A 54 1.446 4.578 -3.564 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.164 3.723 -5.284 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.717 2.566 -4.089 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.845 3.578 -6.207 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.385 0.620 -3.501 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.983 2.034 -6.857 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.554 -0.924 -4.148 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.132 -0.215 -5.822 1.00 0.00 H new ATOM 482 N ILE A 55 3.101 2.735 -1.401 1.00 0.00 N ATOM 483 CA ILE A 55 2.883 1.968 -0.140 1.00 0.00 C ATOM 484 C ILE A 55 2.316 2.884 0.950 1.00 0.00 C ATOM 485 O ILE A 55 1.397 2.524 1.661 1.00 0.00 O ATOM 486 CB ILE A 55 4.268 1.461 0.261 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.809 0.534 -0.831 1.00 0.00 C ATOM 488 CG2 ILE A 55 4.167 0.690 1.579 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.802 -0.587 -1.092 1.00 0.00 C ATOM 0 H ILE A 55 4.072 2.800 -1.708 1.00 0.00 H new ATOM 0 HA ILE A 55 2.171 1.154 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 55 4.942 2.308 0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.987 1.098 -1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.767 0.113 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 55 5.154 0.328 1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.782 1.349 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.492 -0.157 1.454 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.186 -1.248 -1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.646 -1.157 -0.176 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.855 -0.157 -1.417 1.00 0.00 H new ATOM 501 N GLY A 56 2.861 4.061 1.091 1.00 0.00 N ATOM 502 CA GLY A 56 2.347 5.003 2.125 1.00 0.00 C ATOM 503 C GLY A 56 0.846 5.225 1.930 1.00 0.00 C ATOM 504 O GLY A 56 0.066 5.099 2.853 1.00 0.00 O ATOM 0 H GLY A 56 3.641 4.411 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.537 4.602 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.876 5.954 2.058 1.00 0.00 H new ATOM 508 N LEU A 57 0.432 5.561 0.739 1.00 0.00 N ATOM 509 CA LEU A 57 -1.026 5.727 0.478 1.00 0.00 C ATOM 510 C LEU A 57 -1.764 4.405 0.705 1.00 0.00 C ATOM 511 O LEU A 57 -2.868 4.379 1.214 1.00 0.00 O ATOM 512 CB LEU A 57 -1.121 6.148 -0.990 1.00 0.00 C ATOM 513 CG LEU A 57 -2.554 6.576 -1.309 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.543 7.550 -2.487 1.00 0.00 C ATOM 515 CD2 LEU A 57 -3.384 5.345 -1.675 1.00 0.00 C ATOM 0 H LEU A 57 1.039 5.728 -0.064 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.481 6.460 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.433 6.969 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.825 5.321 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.991 7.063 -0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.564 7.856 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.951 8.427 -2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.107 7.062 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.406 5.649 -1.902 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.948 4.858 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.391 4.649 -0.837 1.00 0.00 H new ATOM 527 N THR A 58 -1.166 3.309 0.331 1.00 0.00 N ATOM 528 CA THR A 58 -1.833 1.989 0.523 1.00 0.00 C ATOM 529 C THR A 58 -2.006 1.688 2.015 1.00 0.00 C ATOM 530 O THR A 58 -3.075 1.329 2.467 1.00 0.00 O ATOM 531 CB THR A 58 -0.885 0.972 -0.115 1.00 0.00 C ATOM 532 OG1 THR A 58 -0.705 1.290 -1.488 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.480 -0.431 0.013 1.00 0.00 C ATOM 0 H THR A 58 -0.243 3.269 -0.100 1.00 0.00 H new ATOM 0 HA THR A 58 -2.827 1.964 0.077 1.00 0.00 H new ATOM 0 HB THR A 58 0.079 1.003 0.394 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.201 1.636 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.804 -1.156 -0.442 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.616 -0.674 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.444 -0.465 -0.495 1.00 0.00 H new ATOM 541 N ILE A 59 -0.957 1.817 2.780 1.00 0.00 N ATOM 542 CA ILE A 59 -1.060 1.568 4.247 1.00 0.00 C ATOM 543 C ILE A 59 -1.954 2.617 4.920 1.00 0.00 C ATOM 544 O ILE A 59 -2.774 2.296 5.756 1.00 0.00 O ATOM 545 CB ILE A 59 0.376 1.658 4.763 1.00 0.00 C ATOM 546 CG1 ILE A 59 1.224 0.581 4.083 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.392 1.433 6.276 1.00 0.00 C ATOM 548 CD1 ILE A 59 0.567 -0.787 4.290 1.00 0.00 C ATOM 0 H ILE A 59 -0.029 2.085 2.452 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.512 0.601 4.467 1.00 0.00 H new ATOM 0 HB ILE A 59 0.782 2.644 4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 59 1.318 0.795 3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.232 0.580 4.498 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.416 1.497 6.643 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.216 2.195 6.764 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.013 0.446 6.501 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.169 -1.557 3.807 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.496 -0.999 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.432 -0.781 3.854 1.00 0.00 H new ATOM 560 N TYR A 60 -1.810 3.865 4.567 1.00 0.00 N ATOM 561 CA TYR A 60 -2.667 4.913 5.193 1.00 0.00 C ATOM 562 C TYR A 60 -4.145 4.611 4.914 1.00 0.00 C ATOM 563 O TYR A 60 -4.974 4.628 5.802 1.00 0.00 O ATOM 564 CB TYR A 60 -2.267 6.228 4.515 1.00 0.00 C ATOM 565 CG TYR A 60 -2.983 7.388 5.166 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.537 7.891 6.395 1.00 0.00 C ATOM 567 CD2 TYR A 60 -4.100 7.955 4.541 1.00 0.00 C ATOM 568 CE1 TYR A 60 -3.208 8.961 6.998 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.771 9.025 5.145 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.325 9.527 6.373 1.00 0.00 C ATOM 571 OH TYR A 60 -4.989 10.580 6.969 1.00 0.00 O ATOM 0 H TYR A 60 -1.140 4.204 3.876 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.535 4.956 6.274 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.189 6.370 4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.513 6.188 3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.675 7.453 6.877 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.444 7.567 3.593 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.864 9.350 7.945 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.633 9.463 4.663 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.741 10.855 6.403 1.00 0.00 H new ATOM 581 N ALA A 61 -4.479 4.347 3.680 1.00 0.00 N ATOM 582 CA ALA A 61 -5.893 4.014 3.338 1.00 0.00 C ATOM 583 C ALA A 61 -6.378 2.798 4.133 1.00 0.00 C ATOM 584 O ALA A 61 -7.502 2.757 4.595 1.00 0.00 O ATOM 585 CB ALA A 61 -5.872 3.698 1.843 1.00 0.00 C ATOM 0 H ALA A 61 -3.832 4.347 2.891 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.571 4.832 3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.878 3.442 1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.519 4.570 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.204 2.857 1.658 1.00 0.00 H new ATOM 591 N ILE A 62 -5.549 1.804 4.286 1.00 0.00 N ATOM 592 CA ILE A 62 -5.971 0.595 5.050 1.00 0.00 C ATOM 593 C ILE A 62 -6.267 0.950 6.510 1.00 0.00 C ATOM 594 O ILE A 62 -7.256 0.519 7.071 1.00 0.00 O ATOM 595 CB ILE A 62 -4.783 -0.359 4.960 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.664 -0.878 3.526 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.000 -1.536 5.912 1.00 0.00 C ATOM 598 CD1 ILE A 62 -3.304 -1.549 3.341 1.00 0.00 C ATOM 0 H ILE A 62 -4.599 1.775 3.916 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.884 0.156 4.648 1.00 0.00 H new ATOM 0 HB ILE A 62 -3.869 0.166 5.238 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.464 -1.588 3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.775 -0.056 2.819 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.152 -2.217 5.848 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.092 -1.166 6.933 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.912 -2.065 5.635 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.217 -1.920 2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.512 -0.825 3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.211 -2.382 4.038 1.00 0.00 H new ATOM 610 N GLN A 63 -5.422 1.725 7.134 1.00 0.00 N ATOM 611 CA GLN A 63 -5.676 2.108 8.553 1.00 0.00 C ATOM 612 C GLN A 63 -7.013 2.841 8.674 1.00 0.00 C ATOM 613 O GLN A 63 -7.766 2.627 9.602 1.00 0.00 O ATOM 614 CB GLN A 63 -4.523 3.035 8.931 1.00 0.00 C ATOM 615 CG GLN A 63 -4.576 3.328 10.431 1.00 0.00 C ATOM 616 CD GLN A 63 -3.497 4.348 10.791 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.484 5.446 10.270 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.581 4.028 11.665 1.00 0.00 N ATOM 0 H GLN A 63 -4.570 2.108 6.725 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.730 1.238 9.208 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -3.570 2.572 8.673 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.589 3.964 8.365 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.559 3.712 10.702 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.425 2.409 10.997 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.593 3.106 12.102 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -1.854 4.700 11.911 1.00 0.00 H new ATOM 627 N ARG A 64 -7.316 3.701 7.743 1.00 0.00 N ATOM 628 CA ARG A 64 -8.611 4.435 7.804 1.00 0.00 C ATOM 629 C ARG A 64 -9.776 3.463 7.612 1.00 0.00 C ATOM 630 O ARG A 64 -10.722 3.453 8.373 1.00 0.00 O ATOM 631 CB ARG A 64 -8.551 5.436 6.652 1.00 0.00 C ATOM 632 CG ARG A 64 -7.546 6.537 6.987 1.00 0.00 C ATOM 633 CD ARG A 64 -7.608 7.627 5.916 1.00 0.00 C ATOM 634 NE ARG A 64 -7.138 6.963 4.669 1.00 0.00 N ATOM 635 CZ ARG A 64 -7.848 7.049 3.579 1.00 0.00 C ATOM 636 NH1 ARG A 64 -7.492 7.872 2.631 1.00 0.00 N ATOM 637 NH2 ARG A 64 -8.913 6.309 3.433 1.00 0.00 N ATOM 0 H ARG A 64 -6.724 3.928 6.944 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.764 4.928 8.764 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.260 4.930 5.731 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.537 5.868 6.480 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.768 6.961 7.966 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.540 6.122 7.040 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.621 8.012 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.973 8.474 6.176 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.261 6.441 4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -6.658 8.448 2.743 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.048 7.939 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -9.190 5.663 4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.468 6.377 2.580 1.00 0.00 H new ATOM 651 N LYS A 65 -9.714 2.643 6.597 1.00 0.00 N ATOM 652 CA LYS A 65 -10.799 1.646 6.379 1.00 0.00 C ATOM 653 C LYS A 65 -10.932 0.738 7.605 1.00 0.00 C ATOM 654 O LYS A 65 -12.005 0.571 8.151 1.00 0.00 O ATOM 655 CB LYS A 65 -10.357 0.845 5.152 1.00 0.00 C ATOM 656 CG LYS A 65 -10.975 1.465 3.897 1.00 0.00 C ATOM 657 CD LYS A 65 -10.151 2.677 3.459 1.00 0.00 C ATOM 658 CE LYS A 65 -10.831 3.349 2.263 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.868 3.197 1.137 1.00 0.00 N ATOM 0 H LYS A 65 -8.960 2.621 5.911 1.00 0.00 H new ATOM 0 HA LYS A 65 -11.772 2.113 6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.270 0.846 5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.669 -0.195 5.250 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -11.009 0.728 3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -12.003 1.766 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.058 3.384 4.283 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -9.141 2.366 3.190 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.785 2.874 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.038 4.400 2.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.304 3.542 0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.010 3.749 1.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.617 2.194 1.028 1.00 0.00 H new ATOM 673 N ARG A 66 -9.850 0.155 8.047 1.00 0.00 N ATOM 674 CA ARG A 66 -9.913 -0.711 9.260 1.00 0.00 C ATOM 675 C ARG A 66 -10.500 0.081 10.433 1.00 0.00 C ATOM 676 O ARG A 66 -11.290 -0.425 11.205 1.00 0.00 O ATOM 677 CB ARG A 66 -8.464 -1.106 9.544 1.00 0.00 C ATOM 678 CG ARG A 66 -7.978 -2.078 8.466 1.00 0.00 C ATOM 679 CD ARG A 66 -6.585 -2.601 8.830 1.00 0.00 C ATOM 680 NE ARG A 66 -6.163 -3.426 7.664 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.074 -4.145 7.732 1.00 0.00 C ATOM 682 NH1 ARG A 66 -3.961 -3.608 8.149 1.00 0.00 N ATOM 683 NH2 ARG A 66 -5.100 -5.401 7.381 1.00 0.00 N ATOM 0 H ARG A 66 -8.927 0.241 7.622 1.00 0.00 H new ATOM 0 HA ARG A 66 -10.546 -1.586 9.116 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -7.831 -0.219 9.561 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.389 -1.570 10.527 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -8.676 -2.910 8.372 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -7.947 -1.577 7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -5.889 -1.780 9.005 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.613 -3.195 9.744 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.724 -3.430 6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -3.940 -2.626 8.423 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.112 -4.170 8.202 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -5.970 -5.821 7.054 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.250 -5.963 7.434 1.00 0.00 H new ATOM 697 N GLN A 67 -10.123 1.325 10.564 1.00 0.00 N ATOM 698 CA GLN A 67 -10.647 2.151 11.690 1.00 0.00 C ATOM 699 C GLN A 67 -10.432 3.637 11.390 1.00 0.00 C ATOM 700 O GLN A 67 -9.690 3.999 10.498 1.00 0.00 O ATOM 701 CB GLN A 67 -9.830 1.727 12.911 1.00 0.00 C ATOM 702 CG GLN A 67 -10.392 2.405 14.163 1.00 0.00 C ATOM 703 CD GLN A 67 -9.629 1.916 15.396 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.810 1.024 15.303 1.00 0.00 O ATOM 705 NE2 GLN A 67 -9.867 2.465 16.556 1.00 0.00 N ATOM 0 H GLN A 67 -9.475 1.805 9.940 1.00 0.00 H new ATOM 0 HA GLN A 67 -11.716 2.006 11.849 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.863 0.644 13.025 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.784 2.001 12.775 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -10.304 3.488 14.074 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -11.453 2.179 14.266 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.555 3.214 16.634 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.365 2.145 17.384 1.00 0.00 H new ATOM 714 N ALA A 68 -11.078 4.502 12.122 1.00 0.00 N ATOM 715 CA ALA A 68 -10.910 5.962 11.868 1.00 0.00 C ATOM 716 C ALA A 68 -11.379 6.317 10.455 1.00 0.00 C ATOM 717 O ALA A 68 -10.647 6.893 9.675 1.00 0.00 O ATOM 718 CB ALA A 68 -9.410 6.215 12.014 1.00 0.00 C ATOM 0 H ALA A 68 -11.713 4.263 12.883 1.00 0.00 H new ATOM 0 HA ALA A 68 -11.498 6.570 12.555 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -9.201 7.271 11.842 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -9.091 5.941 13.020 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.867 5.614 11.285 1.00 0.00 H new