USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 386 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 24 THR OG1 : rot -28:sc= 0.707 USER MOD Single : A 37 SER OG : rot -100:sc= 0.641 USER MOD Single : A 40 THR OG1 : rot -52:sc= 0.209 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 108:sc= 1.07 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc=-9.56e-05 K(o=-9.6e-05,f=-1.4!) USER MOD Single : A 65 LYS NZ :NH3+ -163:sc= -1.42 (180deg=-1.86!) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -15.053 -5.098 9.502 1.00 0.00 N ATOM 2 CA THR A 24 -13.658 -4.923 9.006 1.00 0.00 C ATOM 3 C THR A 24 -13.614 -5.117 7.488 1.00 0.00 C ATOM 4 O THR A 24 -14.086 -6.112 6.977 1.00 0.00 O ATOM 5 CB THR A 24 -12.847 -6.010 9.712 1.00 0.00 C ATOM 6 OG1 THR A 24 -12.880 -7.200 8.938 1.00 0.00 O ATOM 7 CG2 THR A 24 -13.446 -6.279 11.093 1.00 0.00 C ATOM 0 HA THR A 24 -13.265 -3.927 9.211 1.00 0.00 H new ATOM 0 HB THR A 24 -11.815 -5.679 9.825 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.712 -7.231 8.421 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.868 -7.054 11.596 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.420 -5.364 11.685 1.00 0.00 H new ATOM 0 HG23 THR A 24 -14.479 -6.611 10.983 1.00 0.00 H new ATOM 15 N PRO A 25 -13.045 -4.152 6.818 1.00 0.00 N ATOM 16 CA PRO A 25 -12.922 -4.222 5.341 1.00 0.00 C ATOM 17 C PRO A 25 -11.870 -5.258 4.939 1.00 0.00 C ATOM 18 O PRO A 25 -10.831 -4.928 4.400 1.00 0.00 O ATOM 19 CB PRO A 25 -12.483 -2.814 4.950 1.00 0.00 C ATOM 20 CG PRO A 25 -11.811 -2.266 6.169 1.00 0.00 C ATOM 21 CD PRO A 25 -12.461 -2.916 7.363 1.00 0.00 C ATOM 0 HA PRO A 25 -13.846 -4.525 4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.802 -2.835 4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.336 -2.201 4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.742 -2.479 6.148 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.919 -1.182 6.214 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.734 -3.129 8.147 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.224 -2.273 7.802 1.00 0.00 H new ATOM 29 N VAL A 26 -12.129 -6.511 5.200 1.00 0.00 N ATOM 30 CA VAL A 26 -11.142 -7.570 4.847 1.00 0.00 C ATOM 31 C VAL A 26 -10.826 -7.526 3.349 1.00 0.00 C ATOM 32 O VAL A 26 -9.712 -7.775 2.933 1.00 0.00 O ATOM 33 CB VAL A 26 -11.830 -8.884 5.213 1.00 0.00 C ATOM 34 CG1 VAL A 26 -12.940 -9.181 4.203 1.00 0.00 C ATOM 35 CG2 VAL A 26 -10.800 -10.017 5.187 1.00 0.00 C ATOM 0 H VAL A 26 -12.984 -6.847 5.644 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.195 -7.444 5.371 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.262 -8.804 6.210 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -13.430 -10.119 4.466 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.671 -8.373 4.218 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -12.511 -9.263 3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.286 -10.957 5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.370 -10.095 4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.009 -9.806 5.907 1.00 0.00 H new ATOM 45 N LEU A 27 -11.798 -7.210 2.538 1.00 0.00 N ATOM 46 CA LEU A 27 -11.557 -7.157 1.067 1.00 0.00 C ATOM 47 C LEU A 27 -10.424 -6.177 0.752 1.00 0.00 C ATOM 48 O LEU A 27 -9.579 -6.434 -0.083 1.00 0.00 O ATOM 49 CB LEU A 27 -12.872 -6.658 0.470 1.00 0.00 C ATOM 50 CG LEU A 27 -12.763 -6.625 -1.055 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.809 -8.053 -1.600 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.931 -5.821 -1.631 1.00 0.00 C ATOM 0 H LEU A 27 -12.749 -6.986 2.830 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.264 -8.125 0.662 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.691 -7.311 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.101 -5.662 0.850 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.822 -6.157 -1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.731 -8.030 -2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.978 -8.626 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.750 -8.522 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.855 -5.796 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.872 -6.290 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.899 -4.803 -1.242 1.00 0.00 H new ATOM 64 N VAL A 28 -10.405 -5.054 1.413 1.00 0.00 N ATOM 65 CA VAL A 28 -9.332 -4.052 1.159 1.00 0.00 C ATOM 66 C VAL A 28 -7.959 -4.643 1.488 1.00 0.00 C ATOM 67 O VAL A 28 -7.013 -4.497 0.739 1.00 0.00 O ATOM 68 CB VAL A 28 -9.661 -2.891 2.097 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.507 -1.886 2.100 1.00 0.00 C ATOM 70 CG2 VAL A 28 -10.939 -2.201 1.614 1.00 0.00 C ATOM 0 H VAL A 28 -11.089 -4.786 2.121 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.292 -3.740 0.115 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.808 -3.270 3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.746 -1.060 2.770 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.596 -2.379 2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.356 -1.503 1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.179 -1.372 2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -10.788 -1.823 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.761 -2.916 1.615 1.00 0.00 H new ATOM 80 N ILE A 29 -7.838 -5.307 2.606 1.00 0.00 N ATOM 81 CA ILE A 29 -6.530 -5.922 2.972 1.00 0.00 C ATOM 82 C ILE A 29 -6.183 -7.052 1.999 1.00 0.00 C ATOM 83 O ILE A 29 -5.041 -7.235 1.627 1.00 0.00 O ATOM 84 CB ILE A 29 -6.734 -6.472 4.382 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.072 -5.323 5.333 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.452 -7.160 4.852 1.00 0.00 C ATOM 87 CD1 ILE A 29 -7.421 -5.885 6.712 1.00 0.00 C ATOM 0 H ILE A 29 -8.589 -5.450 3.282 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.710 -5.205 2.928 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.552 -7.192 4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.226 -4.641 5.411 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.910 -4.747 4.941 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.598 -7.553 5.858 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.209 -7.979 4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.634 -6.440 4.858 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.662 -5.065 7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.281 -6.550 6.627 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.570 -6.441 7.104 1.00 0.00 H new ATOM 99 N LEU A 30 -7.160 -7.811 1.588 1.00 0.00 N ATOM 100 CA LEU A 30 -6.886 -8.939 0.652 1.00 0.00 C ATOM 101 C LEU A 30 -6.346 -8.410 -0.681 1.00 0.00 C ATOM 102 O LEU A 30 -5.405 -8.941 -1.235 1.00 0.00 O ATOM 103 CB LEU A 30 -8.242 -9.614 0.449 1.00 0.00 C ATOM 104 CG LEU A 30 -8.069 -10.858 -0.421 1.00 0.00 C ATOM 105 CD1 LEU A 30 -7.380 -11.957 0.390 1.00 0.00 C ATOM 106 CD2 LEU A 30 -9.444 -11.349 -0.879 1.00 0.00 C ATOM 0 H LEU A 30 -8.137 -7.700 1.859 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.137 -9.627 1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.671 -9.888 1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.938 -8.921 -0.024 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.459 -10.613 -1.291 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.257 -12.844 -0.231 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.402 -11.607 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.990 -12.204 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.325 -12.237 -1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.051 -11.594 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.936 -10.566 -1.456 1.00 0.00 H new ATOM 118 N LEU A 31 -6.937 -7.370 -1.201 1.00 0.00 N ATOM 119 CA LEU A 31 -6.454 -6.804 -2.494 1.00 0.00 C ATOM 120 C LEU A 31 -5.021 -6.285 -2.346 1.00 0.00 C ATOM 121 O LEU A 31 -4.182 -6.501 -3.198 1.00 0.00 O ATOM 122 CB LEU A 31 -7.414 -5.657 -2.805 1.00 0.00 C ATOM 123 CG LEU A 31 -8.806 -6.224 -3.087 1.00 0.00 C ATOM 124 CD1 LEU A 31 -9.780 -5.076 -3.363 1.00 0.00 C ATOM 125 CD2 LEU A 31 -8.743 -7.142 -4.310 1.00 0.00 C ATOM 0 H LEU A 31 -7.734 -6.887 -0.787 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.437 -7.548 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.455 -4.964 -1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.057 -5.093 -3.667 1.00 0.00 H new ATOM 0 HG LEU A 31 -9.149 -6.791 -2.222 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.772 -5.481 -3.564 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.825 -4.420 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.438 -4.508 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.735 -7.547 -4.512 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.400 -6.573 -5.174 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.050 -7.960 -4.115 1.00 0.00 H new ATOM 137 N GLY A 32 -4.733 -5.604 -1.271 1.00 0.00 N ATOM 138 CA GLY A 32 -3.352 -5.077 -1.072 1.00 0.00 C ATOM 139 C GLY A 32 -2.378 -6.245 -0.919 1.00 0.00 C ATOM 140 O GLY A 32 -1.269 -6.211 -1.415 1.00 0.00 O ATOM 0 H GLY A 32 -5.392 -5.390 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.062 -4.457 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.318 -4.442 -0.186 1.00 0.00 H new ATOM 144 N VAL A 33 -2.783 -7.279 -0.234 1.00 0.00 N ATOM 145 CA VAL A 33 -1.878 -8.447 -0.031 1.00 0.00 C ATOM 146 C VAL A 33 -1.459 -9.034 -1.381 1.00 0.00 C ATOM 147 O VAL A 33 -0.302 -9.334 -1.607 1.00 0.00 O ATOM 148 CB VAL A 33 -2.716 -9.459 0.752 1.00 0.00 C ATOM 149 CG1 VAL A 33 -1.974 -10.795 0.818 1.00 0.00 C ATOM 150 CG2 VAL A 33 -2.953 -8.937 2.169 1.00 0.00 C ATOM 0 H VAL A 33 -3.704 -7.366 0.195 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.963 -8.175 0.495 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.674 -9.601 0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.572 -11.516 1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.806 -11.168 -0.192 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.015 -10.654 1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.550 -9.658 2.727 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.995 -8.795 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.483 -7.986 2.122 1.00 0.00 H new ATOM 160 N VAL A 34 -2.392 -9.207 -2.275 1.00 0.00 N ATOM 161 CA VAL A 34 -2.057 -9.767 -3.615 1.00 0.00 C ATOM 162 C VAL A 34 -1.050 -8.869 -4.342 1.00 0.00 C ATOM 163 O VAL A 34 -0.131 -9.342 -4.981 1.00 0.00 O ATOM 164 CB VAL A 34 -3.386 -9.799 -4.367 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.140 -10.180 -5.828 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.310 -10.832 -3.720 1.00 0.00 C ATOM 0 H VAL A 34 -3.377 -8.984 -2.135 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.598 -10.753 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.851 -8.814 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.089 -10.202 -6.363 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.481 -9.445 -6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.674 -11.165 -5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.259 -10.857 -4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.843 -11.816 -3.764 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.487 -10.561 -2.679 1.00 0.00 H new ATOM 176 N GLY A 35 -1.217 -7.577 -4.255 1.00 0.00 N ATOM 177 CA GLY A 35 -0.268 -6.658 -4.945 1.00 0.00 C ATOM 178 C GLY A 35 1.149 -6.874 -4.408 1.00 0.00 C ATOM 179 O GLY A 35 2.111 -6.869 -5.150 1.00 0.00 O ATOM 0 H GLY A 35 -1.967 -7.119 -3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.290 -6.838 -6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.572 -5.623 -4.789 1.00 0.00 H new ATOM 183 N LEU A 36 1.289 -7.062 -3.124 1.00 0.00 N ATOM 184 CA LEU A 36 2.649 -7.272 -2.545 1.00 0.00 C ATOM 185 C LEU A 36 3.298 -8.527 -3.138 1.00 0.00 C ATOM 186 O LEU A 36 4.481 -8.555 -3.412 1.00 0.00 O ATOM 187 CB LEU A 36 2.416 -7.454 -1.044 1.00 0.00 C ATOM 188 CG LEU A 36 1.833 -6.169 -0.456 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.628 -6.346 1.050 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.801 -5.009 -0.703 1.00 0.00 C ATOM 0 H LEU A 36 0.523 -7.079 -2.451 1.00 0.00 H new ATOM 0 HA LEU A 36 3.318 -6.439 -2.761 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.735 -8.287 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.354 -7.700 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 36 0.877 -5.953 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.212 -5.430 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.940 -7.172 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.585 -6.561 1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.385 -4.093 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.757 -5.225 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.951 -4.882 -1.775 1.00 0.00 H new ATOM 202 N SER A 37 2.535 -9.566 -3.333 1.00 0.00 N ATOM 203 CA SER A 37 3.107 -10.824 -3.895 1.00 0.00 C ATOM 204 C SER A 37 3.724 -10.569 -5.277 1.00 0.00 C ATOM 205 O SER A 37 4.833 -10.981 -5.555 1.00 0.00 O ATOM 206 CB SER A 37 1.916 -11.776 -4.005 1.00 0.00 C ATOM 207 OG SER A 37 1.146 -11.438 -5.152 1.00 0.00 O ATOM 0 H SER A 37 1.537 -9.599 -3.127 1.00 0.00 H new ATOM 0 HA SER A 37 3.904 -11.229 -3.271 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.265 -12.806 -4.078 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.300 -11.711 -3.108 1.00 0.00 H new ATOM 0 HG SER A 37 0.363 -10.917 -4.878 1.00 0.00 H new ATOM 213 N ALA A 38 3.014 -9.901 -6.144 1.00 0.00 N ATOM 214 CA ALA A 38 3.579 -9.597 -7.491 1.00 0.00 C ATOM 215 C ALA A 38 4.927 -8.882 -7.354 1.00 0.00 C ATOM 216 O ALA A 38 5.813 -9.044 -8.170 1.00 0.00 O ATOM 217 CB ALA A 38 2.552 -8.679 -8.154 1.00 0.00 C ATOM 0 H ALA A 38 2.069 -9.553 -5.980 1.00 0.00 H new ATOM 0 HA ALA A 38 3.757 -10.500 -8.075 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.896 -8.410 -9.153 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.595 -9.196 -8.227 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.431 -7.776 -7.556 1.00 0.00 H new ATOM 223 N LEU A 39 5.085 -8.086 -6.333 1.00 0.00 N ATOM 224 CA LEU A 39 6.371 -7.356 -6.147 1.00 0.00 C ATOM 225 C LEU A 39 7.166 -7.953 -4.982 1.00 0.00 C ATOM 226 O LEU A 39 6.806 -7.802 -3.831 1.00 0.00 O ATOM 227 CB LEU A 39 5.960 -5.917 -5.833 1.00 0.00 C ATOM 228 CG LEU A 39 7.208 -5.038 -5.756 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.760 -4.810 -7.163 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.841 -3.693 -5.126 1.00 0.00 C ATOM 0 H LEU A 39 4.379 -7.909 -5.619 1.00 0.00 H new ATOM 0 HA LEU A 39 7.012 -7.420 -7.027 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.286 -5.543 -6.603 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.417 -5.880 -4.889 1.00 0.00 H new ATOM 0 HG LEU A 39 7.965 -5.532 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.650 -4.183 -7.108 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.019 -5.769 -7.612 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.005 -4.315 -7.774 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.729 -3.063 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.085 -3.200 -5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.448 -3.856 -4.123 1.00 0.00 H new ATOM 242 N THR A 40 8.239 -8.635 -5.271 1.00 0.00 N ATOM 243 CA THR A 40 9.052 -9.247 -4.180 1.00 0.00 C ATOM 244 C THR A 40 10.538 -9.260 -4.553 1.00 0.00 C ATOM 245 O THR A 40 11.248 -10.204 -4.268 1.00 0.00 O ATOM 246 CB THR A 40 8.518 -10.674 -4.046 1.00 0.00 C ATOM 247 OG1 THR A 40 9.014 -11.255 -2.846 1.00 0.00 O ATOM 248 CG2 THR A 40 8.976 -11.505 -5.245 1.00 0.00 C ATOM 0 H THR A 40 8.589 -8.796 -6.215 1.00 0.00 H new ATOM 0 HA THR A 40 8.972 -8.688 -3.247 1.00 0.00 H new ATOM 0 HB THR A 40 7.429 -10.653 -4.015 1.00 0.00 H new ATOM 0 HG1 THR A 40 9.989 -11.165 -2.818 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.595 -12.522 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.594 -11.059 -6.164 1.00 0.00 H new ATOM 0 HG23 THR A 40 10.065 -11.527 -5.278 1.00 0.00 H new ATOM 256 N GLY A 41 11.014 -8.226 -5.189 1.00 0.00 N ATOM 257 CA GLY A 41 12.448 -8.205 -5.601 1.00 0.00 C ATOM 258 C GLY A 41 13.220 -7.212 -4.728 1.00 0.00 C ATOM 259 O GLY A 41 12.939 -7.055 -3.557 1.00 0.00 O ATOM 0 H GLY A 41 10.476 -7.397 -5.441 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.879 -9.201 -5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.531 -7.923 -6.651 1.00 0.00 H new ATOM 263 N TYR A 42 14.193 -6.545 -5.289 1.00 0.00 N ATOM 264 CA TYR A 42 14.990 -5.571 -4.486 1.00 0.00 C ATOM 265 C TYR A 42 15.207 -4.276 -5.274 1.00 0.00 C ATOM 266 O TYR A 42 15.355 -4.287 -6.480 1.00 0.00 O ATOM 267 CB TYR A 42 16.327 -6.270 -4.234 1.00 0.00 C ATOM 268 CG TYR A 42 16.087 -7.566 -3.496 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.892 -7.555 -2.109 1.00 0.00 C ATOM 270 CD2 TYR A 42 16.060 -8.778 -4.197 1.00 0.00 C ATOM 271 CE1 TYR A 42 15.668 -8.756 -1.424 1.00 0.00 C ATOM 272 CE2 TYR A 42 15.836 -9.978 -3.512 1.00 0.00 C ATOM 273 CZ TYR A 42 15.642 -9.968 -2.125 1.00 0.00 C ATOM 274 OH TYR A 42 15.423 -11.151 -1.450 1.00 0.00 O ATOM 0 H TYR A 42 14.470 -6.632 -6.267 1.00 0.00 H new ATOM 0 HA TYR A 42 14.487 -5.296 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.831 -6.466 -5.180 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.983 -5.624 -3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.914 -6.621 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.212 -8.787 -5.266 1.00 0.00 H new ATOM 0 HE1 TYR A 42 15.515 -8.747 -0.355 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.813 -10.912 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 42 15.435 -11.897 -2.085 1.00 0.00 H new ATOM 284 N LEU A 43 15.230 -3.159 -4.598 1.00 0.00 N ATOM 285 CA LEU A 43 15.420 -1.860 -5.306 1.00 0.00 C ATOM 286 C LEU A 43 15.494 -0.715 -4.289 1.00 0.00 C ATOM 287 O LEU A 43 14.828 -0.734 -3.273 1.00 0.00 O ATOM 288 CB LEU A 43 14.183 -1.705 -6.192 1.00 0.00 C ATOM 289 CG LEU A 43 14.302 -0.425 -7.021 1.00 0.00 C ATOM 290 CD1 LEU A 43 15.364 -0.615 -8.106 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.955 -0.117 -7.677 1.00 0.00 C ATOM 0 H LEU A 43 15.125 -3.090 -3.586 1.00 0.00 H new ATOM 0 HA LEU A 43 16.342 -1.836 -5.886 1.00 0.00 H new ATOM 0 HB2 LEU A 43 14.084 -2.568 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.284 -1.669 -5.576 1.00 0.00 H new ATOM 0 HG LEU A 43 14.590 0.402 -6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 43 15.448 0.297 -8.696 1.00 0.00 H new ATOM 0 HD12 LEU A 43 16.324 -0.836 -7.640 1.00 0.00 H new ATOM 0 HD13 LEU A 43 15.077 -1.442 -8.755 1.00 0.00 H new ATOM 0 HD21 LEU A 43 13.038 0.795 -8.268 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.668 -0.945 -8.325 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.197 0.019 -6.905 1.00 0.00 H new ATOM 303 N ASP A 44 16.297 0.280 -4.553 1.00 0.00 N ATOM 304 CA ASP A 44 16.372 1.443 -3.622 1.00 0.00 C ATOM 305 C ASP A 44 15.674 2.661 -4.235 1.00 0.00 C ATOM 306 O ASP A 44 15.445 2.722 -5.427 1.00 0.00 O ATOM 307 CB ASP A 44 17.867 1.712 -3.447 1.00 0.00 C ATOM 308 CG ASP A 44 18.083 2.635 -2.247 1.00 0.00 C ATOM 309 OD1 ASP A 44 17.160 2.784 -1.464 1.00 0.00 O ATOM 310 OD2 ASP A 44 19.171 3.176 -2.130 1.00 0.00 O ATOM 0 H ASP A 44 16.903 0.338 -5.371 1.00 0.00 H new ATOM 0 HA ASP A 44 15.879 1.243 -2.671 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.401 0.774 -3.298 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.273 2.170 -4.349 1.00 0.00 H new ATOM 315 N TYR A 45 15.335 3.629 -3.431 1.00 0.00 N ATOM 316 CA TYR A 45 14.636 4.833 -3.966 1.00 0.00 C ATOM 317 C TYR A 45 15.510 5.530 -5.013 1.00 0.00 C ATOM 318 O TYR A 45 16.707 5.658 -4.849 1.00 0.00 O ATOM 319 CB TYR A 45 14.425 5.740 -2.754 1.00 0.00 C ATOM 320 CG TYR A 45 15.728 6.412 -2.395 1.00 0.00 C ATOM 321 CD1 TYR A 45 16.615 5.791 -1.507 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.050 7.657 -2.950 1.00 0.00 C ATOM 323 CE1 TYR A 45 17.824 6.414 -1.174 1.00 0.00 C ATOM 324 CE2 TYR A 45 17.258 8.280 -2.616 1.00 0.00 C ATOM 325 CZ TYR A 45 18.145 7.660 -1.728 1.00 0.00 C ATOM 326 OH TYR A 45 19.335 8.275 -1.399 1.00 0.00 O ATOM 0 H TYR A 45 15.511 3.640 -2.426 1.00 0.00 H new ATOM 0 HA TYR A 45 13.695 4.581 -4.455 1.00 0.00 H new ATOM 0 HB2 TYR A 45 13.666 6.490 -2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 45 14.060 5.156 -1.909 1.00 0.00 H new ATOM 0 HD1 TYR A 45 16.366 4.831 -1.079 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.366 8.136 -3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 45 18.509 5.934 -0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 45 17.506 9.240 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 45 19.402 9.131 -1.871 1.00 0.00 H new ATOM 336 N VAL A 46 14.922 5.979 -6.087 1.00 0.00 N ATOM 337 CA VAL A 46 15.721 6.666 -7.143 1.00 0.00 C ATOM 338 C VAL A 46 15.483 8.177 -7.086 1.00 0.00 C ATOM 339 O VAL A 46 15.499 8.778 -6.031 1.00 0.00 O ATOM 340 CB VAL A 46 15.209 6.091 -8.464 1.00 0.00 C ATOM 341 CG1 VAL A 46 16.331 6.122 -9.503 1.00 0.00 C ATOM 342 CG2 VAL A 46 14.755 4.646 -8.246 1.00 0.00 C ATOM 0 H VAL A 46 13.924 5.901 -6.280 1.00 0.00 H new ATOM 0 HA VAL A 46 16.792 6.509 -7.019 1.00 0.00 H new ATOM 0 HB VAL A 46 14.369 6.687 -8.820 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.966 5.712 -10.445 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.656 7.151 -9.657 1.00 0.00 H new ATOM 0 HG13 VAL A 46 17.171 5.525 -9.149 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.389 4.234 -9.186 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.596 4.050 -7.891 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.956 4.624 -7.505 1.00 0.00 H new ATOM 352 N LEU A 47 15.264 8.795 -8.214 1.00 0.00 N ATOM 353 CA LEU A 47 15.020 10.265 -8.224 1.00 0.00 C ATOM 354 C LEU A 47 13.752 10.598 -7.433 1.00 0.00 C ATOM 355 O LEU A 47 13.649 11.637 -6.813 1.00 0.00 O ATOM 356 CB LEU A 47 14.838 10.630 -9.697 1.00 0.00 C ATOM 357 CG LEU A 47 14.697 12.145 -9.839 1.00 0.00 C ATOM 358 CD1 LEU A 47 16.054 12.806 -9.584 1.00 0.00 C ATOM 359 CD2 LEU A 47 14.224 12.483 -11.253 1.00 0.00 C ATOM 0 H LEU A 47 15.243 8.345 -9.129 1.00 0.00 H new ATOM 0 HA LEU A 47 15.838 10.819 -7.764 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.692 10.279 -10.277 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.954 10.134 -10.098 1.00 0.00 H new ATOM 0 HG LEU A 47 13.969 12.513 -9.116 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.957 13.887 -9.685 1.00 0.00 H new ATOM 0 HD12 LEU A 47 16.393 12.564 -8.577 1.00 0.00 H new ATOM 0 HD13 LEU A 47 16.780 12.438 -10.309 1.00 0.00 H new ATOM 0 HD21 LEU A 47 14.123 13.564 -11.354 1.00 0.00 H new ATOM 0 HD22 LEU A 47 14.952 12.117 -11.977 1.00 0.00 H new ATOM 0 HD23 LEU A 47 13.259 12.010 -11.437 1.00 0.00 H new ATOM 371 N LEU A 48 12.782 9.724 -7.456 1.00 0.00 N ATOM 372 CA LEU A 48 11.526 9.986 -6.698 1.00 0.00 C ATOM 373 C LEU A 48 10.957 8.683 -6.130 1.00 0.00 C ATOM 374 O LEU A 48 10.978 7.660 -6.785 1.00 0.00 O ATOM 375 CB LEU A 48 10.563 10.584 -7.726 1.00 0.00 C ATOM 376 CG LEU A 48 10.499 12.101 -7.546 1.00 0.00 C ATOM 377 CD1 LEU A 48 10.704 12.785 -8.898 1.00 0.00 C ATOM 378 CD2 LEU A 48 9.129 12.489 -6.983 1.00 0.00 C ATOM 0 H LEU A 48 12.805 8.841 -7.966 1.00 0.00 H new ATOM 0 HA LEU A 48 11.691 10.652 -5.851 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.895 10.341 -8.735 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.570 10.151 -7.604 1.00 0.00 H new ATOM 0 HG LEU A 48 11.281 12.418 -6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.658 13.866 -8.769 1.00 0.00 H new ATOM 0 HD12 LEU A 48 11.678 12.508 -9.302 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.922 12.468 -9.588 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.082 13.570 -6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.348 12.171 -7.674 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.980 12.002 -6.019 1.00 0.00 H new ATOM 390 N PRO A 49 10.456 8.767 -4.928 1.00 0.00 N ATOM 391 CA PRO A 49 9.884 7.574 -4.256 1.00 0.00 C ATOM 392 C PRO A 49 8.485 7.280 -4.806 1.00 0.00 C ATOM 393 O PRO A 49 7.533 7.141 -4.064 1.00 0.00 O ATOM 394 CB PRO A 49 9.823 7.985 -2.787 1.00 0.00 C ATOM 395 CG PRO A 49 9.702 9.474 -2.813 1.00 0.00 C ATOM 396 CD PRO A 49 10.386 9.942 -4.070 1.00 0.00 C ATOM 0 HA PRO A 49 10.468 6.667 -4.411 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.972 7.528 -2.283 1.00 0.00 H new ATOM 0 HB3 PRO A 49 10.718 7.670 -2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.655 9.777 -2.806 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.167 9.916 -1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.825 10.745 -4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.381 10.332 -3.855 1.00 0.00 H new ATOM 404 N ALA A 50 8.355 7.179 -6.101 1.00 0.00 N ATOM 405 CA ALA A 50 7.020 6.889 -6.700 1.00 0.00 C ATOM 406 C ALA A 50 6.406 5.648 -6.045 1.00 0.00 C ATOM 407 O ALA A 50 5.267 5.656 -5.621 1.00 0.00 O ATOM 408 CB ALA A 50 7.297 6.629 -8.181 1.00 0.00 C ATOM 0 H ALA A 50 9.117 7.285 -6.771 1.00 0.00 H new ATOM 0 HA ALA A 50 6.316 7.708 -6.555 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.361 6.407 -8.693 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.754 7.513 -8.626 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.975 5.781 -8.281 1.00 0.00 H new ATOM 414 N LEU A 51 7.153 4.581 -5.960 1.00 0.00 N ATOM 415 CA LEU A 51 6.617 3.339 -5.328 1.00 0.00 C ATOM 416 C LEU A 51 6.409 3.556 -3.826 1.00 0.00 C ATOM 417 O LEU A 51 5.364 3.254 -3.284 1.00 0.00 O ATOM 418 CB LEU A 51 7.690 2.275 -5.574 1.00 0.00 C ATOM 419 CG LEU A 51 7.030 0.898 -5.696 1.00 0.00 C ATOM 420 CD1 LEU A 51 6.022 0.709 -4.560 1.00 0.00 C ATOM 421 CD2 LEU A 51 6.302 0.797 -7.039 1.00 0.00 C ATOM 0 H LEU A 51 8.112 4.514 -6.301 1.00 0.00 H new ATOM 0 HA LEU A 51 5.652 3.048 -5.742 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.244 2.506 -6.484 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.409 2.273 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 51 7.796 0.125 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.554 -0.271 -4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.536 0.780 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.257 1.483 -4.620 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.832 -0.183 -7.126 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.538 1.572 -7.098 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.017 0.930 -7.851 1.00 0.00 H new ATOM 433 N ALA A 52 7.397 4.075 -3.151 1.00 0.00 N ATOM 434 CA ALA A 52 7.252 4.324 -1.687 1.00 0.00 C ATOM 435 C ALA A 52 6.024 5.198 -1.415 1.00 0.00 C ATOM 436 O ALA A 52 5.252 4.937 -0.515 1.00 0.00 O ATOM 437 CB ALA A 52 8.531 5.055 -1.285 1.00 0.00 C ATOM 0 H ALA A 52 8.299 4.338 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 52 7.113 3.402 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.504 5.276 -0.218 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.394 4.426 -1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.610 5.986 -1.846 1.00 0.00 H new ATOM 443 N ILE A 53 5.841 6.236 -2.185 1.00 0.00 N ATOM 444 CA ILE A 53 4.650 7.112 -1.988 1.00 0.00 C ATOM 445 C ILE A 53 3.366 6.338 -2.295 1.00 0.00 C ATOM 446 O ILE A 53 2.390 6.425 -1.575 1.00 0.00 O ATOM 447 CB ILE A 53 4.835 8.259 -2.983 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.065 9.080 -2.588 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.596 9.156 -2.963 1.00 0.00 C ATOM 450 CD1 ILE A 53 5.748 9.914 -1.346 1.00 0.00 C ATOM 0 H ILE A 53 6.465 6.516 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 53 4.566 7.470 -0.962 1.00 0.00 H new ATOM 0 HB ILE A 53 4.973 7.853 -3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.908 8.418 -2.389 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.359 9.732 -3.411 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.727 9.974 -3.672 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.719 8.572 -3.241 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.458 9.563 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.625 10.498 -1.066 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.918 10.587 -1.562 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.475 9.253 -0.524 1.00 0.00 H new ATOM 462 N PHE A 54 3.356 5.584 -3.359 1.00 0.00 N ATOM 463 CA PHE A 54 2.138 4.796 -3.707 1.00 0.00 C ATOM 464 C PHE A 54 1.727 3.898 -2.534 1.00 0.00 C ATOM 465 O PHE A 54 0.569 3.827 -2.173 1.00 0.00 O ATOM 466 CB PHE A 54 2.548 3.951 -4.913 1.00 0.00 C ATOM 467 CG PHE A 54 1.351 3.192 -5.432 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.472 3.800 -6.335 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.119 1.878 -5.008 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.637 3.095 -6.817 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.010 1.171 -5.489 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.868 1.781 -6.393 1.00 0.00 C ATOM 0 H PHE A 54 4.139 5.479 -4.004 1.00 0.00 H new ATOM 0 HA PHE A 54 1.283 5.435 -3.926 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.953 4.591 -5.697 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.338 3.255 -4.630 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.649 4.814 -6.660 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.796 1.409 -4.309 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.314 3.564 -7.515 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.168 0.157 -5.163 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.724 1.237 -6.764 1.00 0.00 H new ATOM 482 N ILE A 55 2.663 3.210 -1.941 1.00 0.00 N ATOM 483 CA ILE A 55 2.327 2.340 -0.776 1.00 0.00 C ATOM 484 C ILE A 55 1.825 3.188 0.397 1.00 0.00 C ATOM 485 O ILE A 55 0.856 2.852 1.049 1.00 0.00 O ATOM 486 CB ILE A 55 3.637 1.645 -0.407 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.103 0.777 -1.578 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.415 0.763 0.823 1.00 0.00 C ATOM 489 CD1 ILE A 55 5.477 0.184 -1.257 1.00 0.00 C ATOM 0 H ILE A 55 3.646 3.212 -2.212 1.00 0.00 H new ATOM 0 HA ILE A 55 1.537 1.627 -1.013 1.00 0.00 H new ATOM 0 HB ILE A 55 4.397 2.395 -0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.384 -0.021 -1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.156 1.374 -2.489 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.348 0.266 1.088 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.083 1.380 1.658 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.655 0.013 0.601 1.00 0.00 H new ATOM 0 HD11 ILE A 55 5.810 -0.435 -2.090 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.192 0.990 -1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 55 5.408 -0.427 -0.357 1.00 0.00 H new ATOM 501 N GLY A 56 2.481 4.282 0.672 1.00 0.00 N ATOM 502 CA GLY A 56 2.032 5.162 1.789 1.00 0.00 C ATOM 503 C GLY A 56 0.560 5.535 1.601 1.00 0.00 C ATOM 504 O GLY A 56 -0.240 5.413 2.506 1.00 0.00 O ATOM 0 H GLY A 56 3.309 4.605 0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.168 4.651 2.742 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.643 6.064 1.821 1.00 0.00 H new ATOM 508 N LEU A 57 0.195 5.993 0.435 1.00 0.00 N ATOM 509 CA LEU A 57 -1.238 6.313 0.178 1.00 0.00 C ATOM 510 C LEU A 57 -2.091 5.044 0.255 1.00 0.00 C ATOM 511 O LEU A 57 -3.200 5.059 0.753 1.00 0.00 O ATOM 512 CB LEU A 57 -1.267 6.893 -1.237 1.00 0.00 C ATOM 513 CG LEU A 57 -2.655 7.465 -1.526 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.540 8.573 -2.575 1.00 0.00 C ATOM 515 CD2 LEU A 57 -3.564 6.354 -2.059 1.00 0.00 C ATOM 0 H LEU A 57 0.825 6.159 -0.349 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.641 7.009 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.513 7.673 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.023 6.118 -1.964 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.078 7.873 -0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.529 8.982 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.892 9.364 -2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.117 8.163 -3.492 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.554 6.761 -2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.141 5.947 -2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.645 5.562 -1.315 1.00 0.00 H new ATOM 527 N THR A 58 -1.584 3.946 -0.235 1.00 0.00 N ATOM 528 CA THR A 58 -2.364 2.676 -0.188 1.00 0.00 C ATOM 529 C THR A 58 -2.598 2.242 1.262 1.00 0.00 C ATOM 530 O THR A 58 -3.704 1.934 1.658 1.00 0.00 O ATOM 531 CB THR A 58 -1.490 1.650 -0.911 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.210 2.112 -2.226 1.00 0.00 O ATOM 533 CG2 THR A 58 -2.223 0.311 -0.982 1.00 0.00 C ATOM 0 H THR A 58 -0.663 3.873 -0.666 1.00 0.00 H new ATOM 0 HA THR A 58 -3.346 2.783 -0.649 1.00 0.00 H new ATOM 0 HB THR A 58 -0.556 1.519 -0.365 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.271 2.385 -2.284 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.599 -0.419 -1.498 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.435 -0.042 0.027 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.159 0.437 -1.527 1.00 0.00 H new ATOM 541 N ILE A 59 -1.561 2.203 2.052 1.00 0.00 N ATOM 542 CA ILE A 59 -1.722 1.824 3.487 1.00 0.00 C ATOM 543 C ILE A 59 -2.514 2.893 4.250 1.00 0.00 C ATOM 544 O ILE A 59 -3.374 2.581 5.050 1.00 0.00 O ATOM 545 CB ILE A 59 -0.296 1.711 4.025 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.445 0.613 3.259 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.337 1.350 5.512 1.00 0.00 C ATOM 548 CD1 ILE A 59 1.911 0.592 3.694 1.00 0.00 C ATOM 0 H ILE A 59 -0.606 2.418 1.766 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.278 0.894 3.605 1.00 0.00 H new ATOM 0 HB ILE A 59 0.219 2.663 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.017 -0.355 3.452 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.375 0.792 2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.680 1.270 5.895 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.871 2.126 6.060 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.850 0.397 5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.441 -0.190 3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.368 1.558 3.479 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.970 0.393 4.764 1.00 0.00 H new ATOM 560 N TYR A 60 -2.241 4.147 4.012 1.00 0.00 N ATOM 561 CA TYR A 60 -2.999 5.215 4.728 1.00 0.00 C ATOM 562 C TYR A 60 -4.498 5.073 4.437 1.00 0.00 C ATOM 563 O TYR A 60 -5.324 5.103 5.329 1.00 0.00 O ATOM 564 CB TYR A 60 -2.480 6.539 4.156 1.00 0.00 C ATOM 565 CG TYR A 60 -3.077 7.702 4.910 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.553 8.070 6.155 1.00 0.00 C ATOM 567 CD2 TYR A 60 -4.147 8.421 4.361 1.00 0.00 C ATOM 568 CE1 TYR A 60 -3.097 9.154 6.851 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.693 9.505 5.060 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.167 9.872 6.305 1.00 0.00 C ATOM 571 OH TYR A 60 -4.703 10.941 6.993 1.00 0.00 O ATOM 0 H TYR A 60 -1.532 4.478 3.358 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.863 5.157 5.808 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.393 6.572 4.224 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.735 6.612 3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.728 7.516 6.578 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.550 8.140 3.400 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.691 9.437 7.811 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.520 10.058 4.639 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.438 11.329 6.473 1.00 0.00 H new ATOM 581 N ALA A 61 -4.855 4.930 3.189 1.00 0.00 N ATOM 582 CA ALA A 61 -6.294 4.758 2.832 1.00 0.00 C ATOM 583 C ALA A 61 -6.881 3.515 3.505 1.00 0.00 C ATOM 584 O ALA A 61 -8.008 3.521 3.961 1.00 0.00 O ATOM 585 CB ALA A 61 -6.305 4.595 1.313 1.00 0.00 C ATOM 0 H ALA A 61 -4.210 4.925 2.399 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.897 5.603 3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.331 4.463 0.969 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.878 5.484 0.849 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.714 3.722 1.036 1.00 0.00 H new ATOM 591 N ILE A 62 -6.136 2.447 3.562 1.00 0.00 N ATOM 592 CA ILE A 62 -6.661 1.207 4.202 1.00 0.00 C ATOM 593 C ILE A 62 -6.934 1.436 5.692 1.00 0.00 C ATOM 594 O ILE A 62 -7.961 1.043 6.209 1.00 0.00 O ATOM 595 CB ILE A 62 -5.558 0.171 4.011 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.457 -0.188 2.528 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.893 -1.086 4.819 1.00 0.00 C ATOM 598 CD1 ILE A 62 -4.138 -0.914 2.271 1.00 0.00 C ATOM 0 H ILE A 62 -5.187 2.378 3.194 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.606 0.889 3.762 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.608 0.579 4.355 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.296 -0.821 2.238 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.513 0.714 1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.105 -1.827 4.683 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.971 -0.829 5.875 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.842 -1.498 4.475 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.064 -1.171 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.306 -0.266 2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.101 -1.824 2.869 1.00 0.00 H new ATOM 610 N GLN A 63 -6.027 2.063 6.389 1.00 0.00 N ATOM 611 CA GLN A 63 -6.253 2.321 7.841 1.00 0.00 C ATOM 612 C GLN A 63 -7.496 3.192 8.036 1.00 0.00 C ATOM 613 O GLN A 63 -8.271 2.988 8.947 1.00 0.00 O ATOM 614 CB GLN A 63 -5.004 3.059 8.317 1.00 0.00 C ATOM 615 CG GLN A 63 -3.793 2.133 8.197 1.00 0.00 C ATOM 616 CD GLN A 63 -2.530 2.886 8.619 1.00 0.00 C ATOM 617 OE1 GLN A 63 -2.539 4.096 8.728 1.00 0.00 O ATOM 618 NE2 GLN A 63 -1.436 2.217 8.861 1.00 0.00 N ATOM 0 H GLN A 63 -5.141 2.407 6.018 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.418 1.400 8.400 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.849 3.958 7.720 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.129 3.380 9.351 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -3.931 1.253 8.825 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.693 1.780 7.171 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -1.429 1.201 8.769 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.588 2.710 9.142 1.00 0.00 H new ATOM 627 N ARG A 64 -7.692 4.161 7.187 1.00 0.00 N ATOM 628 CA ARG A 64 -8.885 5.042 7.330 1.00 0.00 C ATOM 629 C ARG A 64 -10.164 4.238 7.086 1.00 0.00 C ATOM 630 O ARG A 64 -11.084 4.261 7.880 1.00 0.00 O ATOM 631 CB ARG A 64 -8.715 6.115 6.257 1.00 0.00 C ATOM 632 CG ARG A 64 -9.835 7.148 6.390 1.00 0.00 C ATOM 633 CD ARG A 64 -10.043 7.850 5.048 1.00 0.00 C ATOM 634 NE ARG A 64 -8.687 8.320 4.649 1.00 0.00 N ATOM 635 CZ ARG A 64 -8.439 9.598 4.565 1.00 0.00 C ATOM 636 NH1 ARG A 64 -7.730 10.187 5.487 1.00 0.00 N ATOM 637 NH2 ARG A 64 -8.899 10.286 3.555 1.00 0.00 N ATOM 0 H ARG A 64 -7.080 4.381 6.402 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.964 5.473 8.328 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -7.744 6.599 6.362 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -8.739 5.661 5.266 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.758 6.661 6.705 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -9.582 7.878 7.159 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -10.460 7.169 4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -10.739 8.684 5.142 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.953 7.643 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.369 9.649 6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.536 11.186 5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -9.452 9.824 2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.706 11.285 3.488 1.00 0.00 H new ATOM 651 N LYS A 65 -10.228 3.527 5.995 1.00 0.00 N ATOM 652 CA LYS A 65 -11.431 2.690 5.721 1.00 0.00 C ATOM 653 C LYS A 65 -11.646 1.690 6.862 1.00 0.00 C ATOM 654 O LYS A 65 -12.731 1.568 7.395 1.00 0.00 O ATOM 655 CB LYS A 65 -11.117 1.964 4.411 1.00 0.00 C ATOM 656 CG LYS A 65 -11.015 2.988 3.279 1.00 0.00 C ATOM 657 CD LYS A 65 -10.808 2.266 1.947 1.00 0.00 C ATOM 658 CE LYS A 65 -10.574 3.298 0.840 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.159 3.095 0.417 1.00 0.00 N ATOM 0 H LYS A 65 -9.500 3.489 5.281 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.343 3.282 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.182 1.412 4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.897 1.236 4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -11.922 3.592 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.186 3.670 3.466 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.955 1.590 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.680 1.656 1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.261 3.146 0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.735 4.312 1.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.833 3.927 -0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.560 2.966 1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.095 2.250 -0.186 1.00 0.00 H new ATOM 673 N ARG A 66 -10.619 0.980 7.245 1.00 0.00 N ATOM 674 CA ARG A 66 -10.760 0.019 8.377 1.00 0.00 C ATOM 675 C ARG A 66 -11.230 0.762 9.632 1.00 0.00 C ATOM 676 O ARG A 66 -12.055 0.278 10.381 1.00 0.00 O ATOM 677 CB ARG A 66 -9.360 -0.562 8.584 1.00 0.00 C ATOM 678 CG ARG A 66 -9.422 -1.688 9.619 1.00 0.00 C ATOM 679 CD ARG A 66 -8.006 -2.184 9.927 1.00 0.00 C ATOM 680 NE ARG A 66 -7.487 -2.706 8.631 1.00 0.00 N ATOM 681 CZ ARG A 66 -6.215 -2.611 8.352 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.472 -3.684 8.327 1.00 0.00 N ATOM 683 NH2 ARG A 66 -5.687 -1.446 8.094 1.00 0.00 N ATOM 0 H ARG A 66 -9.691 1.024 6.824 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.493 -0.762 8.173 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.969 -0.942 7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.677 0.218 8.920 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.899 -1.330 10.532 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -10.031 -2.509 9.241 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.379 -1.377 10.306 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -8.018 -2.963 10.689 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.125 -3.137 7.962 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -5.885 -4.595 8.525 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.478 -3.611 8.109 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -6.268 -0.608 8.110 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.693 -1.373 7.876 1.00 0.00 H new ATOM 697 N GLN A 67 -10.713 1.940 9.860 1.00 0.00 N ATOM 698 CA GLN A 67 -11.124 2.716 11.066 1.00 0.00 C ATOM 699 C GLN A 67 -10.898 4.212 10.824 1.00 0.00 C ATOM 700 O GLN A 67 -10.013 4.603 10.087 1.00 0.00 O ATOM 701 CB GLN A 67 -10.222 2.213 12.193 1.00 0.00 C ATOM 702 CG GLN A 67 -10.654 0.803 12.603 1.00 0.00 C ATOM 703 CD GLN A 67 -9.922 0.395 13.882 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.945 1.010 14.259 1.00 0.00 O ATOM 705 NE2 GLN A 67 -10.355 -0.626 14.571 1.00 0.00 N ATOM 0 H GLN A 67 -10.024 2.398 9.263 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.179 2.584 11.305 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.183 2.205 11.865 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -10.281 2.886 13.048 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.732 0.774 12.764 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -10.432 0.096 11.803 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.175 -1.143 14.255 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.873 -0.906 15.425 1.00 0.00 H new ATOM 714 N ALA A 68 -11.690 5.050 11.433 1.00 0.00 N ATOM 715 CA ALA A 68 -11.517 6.517 11.230 1.00 0.00 C ATOM 716 C ALA A 68 -11.257 7.214 12.568 1.00 0.00 C ATOM 717 O ALA A 68 -11.737 6.793 13.601 1.00 0.00 O ATOM 718 CB ALA A 68 -12.839 6.990 10.628 1.00 0.00 C ATOM 0 H ALA A 68 -12.448 4.784 12.061 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.668 6.746 10.586 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.793 8.064 10.448 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.016 6.471 9.686 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.652 6.773 11.320 1.00 0.00 H new ATOM 724 N ASP A 69 -10.503 8.279 12.558 1.00 0.00 N ATOM 725 CA ASP A 69 -10.219 9.003 13.829 1.00 0.00 C ATOM 726 C ASP A 69 -11.529 9.448 14.487 1.00 0.00 C ATOM 727 O ASP A 69 -11.672 9.419 15.693 1.00 0.00 O ATOM 728 CB ASP A 69 -9.388 10.218 13.417 1.00 0.00 C ATOM 729 CG ASP A 69 -8.019 9.755 12.913 1.00 0.00 C ATOM 730 OD1 ASP A 69 -7.696 8.597 13.121 1.00 0.00 O ATOM 731 OD2 ASP A 69 -7.320 10.565 12.328 1.00 0.00 O ATOM 0 H ASP A 69 -10.071 8.679 11.725 1.00 0.00 H new ATOM 0 HA ASP A 69 -9.695 8.378 14.552 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -9.904 10.777 12.637 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -9.266 10.892 14.265 1.00 0.00 H new TER 736 ASP A 69