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 -32:sc= 0.814 USER MOD Single : A 37 SER OG : rot 180:sc= 0 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 85:sc= 1.04 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) USER MOD Single : A 65 LYS NZ :NH3+ -168:sc= -0.053 (180deg=-0.295) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -16.643 -5.559 3.111 1.00 0.00 N ATOM 2 CA THR A 24 -16.039 -5.079 4.386 1.00 0.00 C ATOM 3 C THR A 24 -14.732 -4.335 4.099 1.00 0.00 C ATOM 4 O THR A 24 -14.169 -4.462 3.030 1.00 0.00 O ATOM 5 CB THR A 24 -15.770 -6.346 5.198 1.00 0.00 C ATOM 6 OG1 THR A 24 -15.317 -7.376 4.329 1.00 0.00 O ATOM 7 CG2 THR A 24 -17.056 -6.792 5.895 1.00 0.00 C ATOM 0 HA THR A 24 -16.690 -4.386 4.919 1.00 0.00 H new ATOM 0 HB THR A 24 -15.007 -6.141 5.949 1.00 0.00 H new ATOM 0 HG1 THR A 24 -15.739 -7.272 3.451 1.00 0.00 H new ATOM 0 HG21 THR A 24 -16.862 -7.695 6.473 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.401 -6.002 6.561 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.823 -6.997 5.148 1.00 0.00 H new ATOM 15 N PRO A 25 -14.295 -3.578 5.067 1.00 0.00 N ATOM 16 CA PRO A 25 -13.040 -2.801 4.919 1.00 0.00 C ATOM 17 C PRO A 25 -11.829 -3.737 4.899 1.00 0.00 C ATOM 18 O PRO A 25 -10.801 -3.428 4.329 1.00 0.00 O ATOM 19 CB PRO A 25 -13.023 -1.908 6.156 1.00 0.00 C ATOM 20 CG PRO A 25 -13.877 -2.619 7.158 1.00 0.00 C ATOM 21 CD PRO A 25 -14.917 -3.390 6.387 1.00 0.00 C ATOM 0 HA PRO A 25 -12.995 -2.232 3.990 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.008 -1.770 6.529 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.418 -0.917 5.933 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.275 -3.291 7.770 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -14.349 -1.908 7.836 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -15.145 -4.344 6.863 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -15.854 -2.838 6.314 1.00 0.00 H new ATOM 29 N VAL A 26 -11.943 -4.880 5.519 1.00 0.00 N ATOM 30 CA VAL A 26 -10.804 -5.842 5.535 1.00 0.00 C ATOM 31 C VAL A 26 -10.522 -6.357 4.120 1.00 0.00 C ATOM 32 O VAL A 26 -9.402 -6.682 3.781 1.00 0.00 O ATOM 33 CB VAL A 26 -11.266 -6.982 6.441 1.00 0.00 C ATOM 34 CG1 VAL A 26 -10.237 -8.114 6.404 1.00 0.00 C ATOM 35 CG2 VAL A 26 -11.406 -6.465 7.874 1.00 0.00 C ATOM 0 H VAL A 26 -12.778 -5.190 6.016 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.881 -5.385 5.892 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.228 -7.357 6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.567 -8.927 7.051 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.136 -8.481 5.383 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.274 -7.742 6.753 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.736 -7.276 8.523 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.443 -6.091 8.221 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.139 -5.659 7.900 1.00 0.00 H new ATOM 45 N LEU A 27 -11.529 -6.432 3.295 1.00 0.00 N ATOM 46 CA LEU A 27 -11.328 -6.962 1.915 1.00 0.00 C ATOM 47 C LEU A 27 -10.239 -6.162 1.195 1.00 0.00 C ATOM 48 O LEU A 27 -9.471 -6.695 0.420 1.00 0.00 O ATOM 49 CB LEU A 27 -12.675 -6.771 1.219 1.00 0.00 C ATOM 50 CG LEU A 27 -12.613 -7.367 -0.188 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.602 -8.893 -0.096 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.838 -6.913 -0.985 1.00 0.00 C ATOM 0 H LEU A 27 -12.484 -6.149 3.516 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.011 -8.005 1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.465 -7.253 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.921 -5.711 1.165 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.706 -7.028 -0.688 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.558 -9.318 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.731 -9.217 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.509 -9.234 0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.797 -7.336 -1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.744 -7.254 -0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.847 -5.825 -1.050 1.00 0.00 H new ATOM 64 N VAL A 28 -10.175 -4.884 1.445 1.00 0.00 N ATOM 65 CA VAL A 28 -9.163 -4.036 0.754 1.00 0.00 C ATOM 66 C VAL A 28 -7.748 -4.543 1.048 1.00 0.00 C ATOM 67 O VAL A 28 -6.872 -4.487 0.208 1.00 0.00 O ATOM 68 CB VAL A 28 -9.371 -2.639 1.338 1.00 0.00 C ATOM 69 CG1 VAL A 28 -10.864 -2.309 1.373 1.00 0.00 C ATOM 70 CG2 VAL A 28 -8.803 -2.599 2.759 1.00 0.00 C ATOM 0 H VAL A 28 -10.781 -4.389 2.099 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.277 -4.051 -0.330 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.859 -1.905 0.716 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.007 -1.312 1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -11.267 -2.340 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.384 -3.039 1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -8.948 -1.605 3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.318 -3.334 3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.738 -2.829 2.732 1.00 0.00 H new ATOM 80 N ILE A 29 -7.517 -5.033 2.235 1.00 0.00 N ATOM 81 CA ILE A 29 -6.156 -5.535 2.583 1.00 0.00 C ATOM 82 C ILE A 29 -5.806 -6.757 1.732 1.00 0.00 C ATOM 83 O ILE A 29 -4.678 -6.935 1.316 1.00 0.00 O ATOM 84 CB ILE A 29 -6.241 -5.916 4.059 1.00 0.00 C ATOM 85 CG1 ILE A 29 -6.565 -4.670 4.888 1.00 0.00 C ATOM 86 CG2 ILE A 29 -4.903 -6.495 4.517 1.00 0.00 C ATOM 87 CD1 ILE A 29 -6.785 -5.071 6.348 1.00 0.00 C ATOM 0 H ILE A 29 -8.211 -5.108 2.979 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.382 -4.790 2.398 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.025 -6.661 4.196 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.749 -3.950 4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.457 -4.181 4.496 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.966 -6.766 5.571 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.669 -7.381 3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.118 -5.751 4.380 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.016 -4.184 6.938 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.615 -5.775 6.411 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.881 -5.540 6.737 1.00 0.00 H new ATOM 99 N LEU A 30 -6.763 -7.603 1.473 1.00 0.00 N ATOM 100 CA LEU A 30 -6.487 -8.823 0.661 1.00 0.00 C ATOM 101 C LEU A 30 -6.042 -8.433 -0.753 1.00 0.00 C ATOM 102 O LEU A 30 -5.109 -8.992 -1.296 1.00 0.00 O ATOM 103 CB LEU A 30 -7.817 -9.572 0.616 1.00 0.00 C ATOM 104 CG LEU A 30 -8.226 -9.973 2.033 1.00 0.00 C ATOM 105 CD1 LEU A 30 -9.520 -10.786 1.979 1.00 0.00 C ATOM 106 CD2 LEU A 30 -7.117 -10.821 2.658 1.00 0.00 C ATOM 0 H LEU A 30 -7.728 -7.503 1.789 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.688 -9.430 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.586 -8.942 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.726 -10.458 -0.012 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.385 -9.078 2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.812 -11.072 2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.310 -10.184 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.362 -11.682 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.405 -11.109 3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.961 -11.716 2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.194 -10.243 2.695 1.00 0.00 H new ATOM 118 N LEU A 31 -6.702 -7.483 -1.353 1.00 0.00 N ATOM 119 CA LEU A 31 -6.312 -7.054 -2.727 1.00 0.00 C ATOM 120 C LEU A 31 -4.905 -6.449 -2.717 1.00 0.00 C ATOM 121 O LEU A 31 -4.096 -6.725 -3.580 1.00 0.00 O ATOM 122 CB LEU A 31 -7.349 -6.002 -3.120 1.00 0.00 C ATOM 123 CG LEU A 31 -8.738 -6.642 -3.143 1.00 0.00 C ATOM 124 CD1 LEU A 31 -9.770 -5.612 -3.602 1.00 0.00 C ATOM 125 CD2 LEU A 31 -8.735 -7.828 -4.111 1.00 0.00 C ATOM 0 H LEU A 31 -7.496 -6.984 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.290 -7.887 -3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.330 -5.174 -2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.111 -5.589 -4.100 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.994 -6.988 -2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.759 -6.070 -3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.772 -4.767 -2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.516 -5.263 -4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.724 -8.286 -4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.478 -7.480 -5.112 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.001 -8.564 -3.783 1.00 0.00 H new ATOM 137 N GLY A 32 -4.607 -5.629 -1.747 1.00 0.00 N ATOM 138 CA GLY A 32 -3.250 -5.015 -1.685 1.00 0.00 C ATOM 139 C GLY A 32 -2.205 -6.108 -1.460 1.00 0.00 C ATOM 140 O GLY A 32 -1.129 -6.080 -2.025 1.00 0.00 O ATOM 0 H GLY A 32 -5.242 -5.358 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.039 -4.480 -2.611 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.207 -4.284 -0.878 1.00 0.00 H new ATOM 144 N VAL A 33 -2.514 -7.073 -0.636 1.00 0.00 N ATOM 145 CA VAL A 33 -1.539 -8.168 -0.363 1.00 0.00 C ATOM 146 C VAL A 33 -1.163 -8.882 -1.664 1.00 0.00 C ATOM 147 O VAL A 33 -0.008 -9.157 -1.923 1.00 0.00 O ATOM 148 CB VAL A 33 -2.276 -9.123 0.576 1.00 0.00 C ATOM 149 CG1 VAL A 33 -1.457 -10.402 0.752 1.00 0.00 C ATOM 150 CG2 VAL A 33 -2.472 -8.452 1.936 1.00 0.00 C ATOM 0 H VAL A 33 -3.401 -7.150 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.612 -7.796 0.073 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.248 -9.371 0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.984 -11.082 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.319 -10.882 -0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.484 -10.155 1.177 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.998 -9.133 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.500 -8.202 2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.058 -7.542 1.811 1.00 0.00 H new ATOM 160 N VAL A 34 -2.135 -9.193 -2.477 1.00 0.00 N ATOM 161 CA VAL A 34 -1.844 -9.880 -3.769 1.00 0.00 C ATOM 162 C VAL A 34 -0.934 -9.017 -4.648 1.00 0.00 C ATOM 163 O VAL A 34 -0.029 -9.513 -5.292 1.00 0.00 O ATOM 164 CB VAL A 34 -3.210 -10.062 -4.428 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.026 -10.591 -5.851 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.037 -11.061 -3.615 1.00 0.00 C ATOM 0 H VAL A 34 -3.121 -9.001 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.325 -10.828 -3.623 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.727 -9.103 -4.463 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.001 -10.720 -6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.436 -9.880 -6.430 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.509 -11.550 -5.819 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.012 -11.192 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.519 -12.019 -3.581 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.169 -10.684 -2.601 1.00 0.00 H new ATOM 176 N GLY A 35 -1.166 -7.734 -4.687 1.00 0.00 N ATOM 177 CA GLY A 35 -0.312 -6.851 -5.532 1.00 0.00 C ATOM 178 C GLY A 35 1.146 -6.950 -5.080 1.00 0.00 C ATOM 179 O GLY A 35 2.054 -6.991 -5.886 1.00 0.00 O ATOM 0 H GLY A 35 -1.908 -7.259 -4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.398 -7.141 -6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.656 -5.819 -5.458 1.00 0.00 H new ATOM 183 N LEU A 36 1.383 -6.987 -3.797 1.00 0.00 N ATOM 184 CA LEU A 36 2.786 -7.085 -3.299 1.00 0.00 C ATOM 185 C LEU A 36 3.451 -8.366 -3.814 1.00 0.00 C ATOM 186 O LEU A 36 4.623 -8.382 -4.138 1.00 0.00 O ATOM 187 CB LEU A 36 2.665 -7.125 -1.775 1.00 0.00 C ATOM 188 CG LEU A 36 2.049 -5.818 -1.274 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.989 -5.838 0.254 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.910 -4.639 -1.735 1.00 0.00 C ATOM 0 H LEU A 36 0.666 -6.954 -3.072 1.00 0.00 H new ATOM 0 HA LEU A 36 3.399 -6.251 -3.641 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.047 -7.970 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.647 -7.271 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 36 1.042 -5.712 -1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.550 -4.907 0.613 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.377 -6.678 0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.997 -5.943 0.656 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.472 -3.707 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.917 -4.744 -1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.955 -4.625 -2.824 1.00 0.00 H new ATOM 202 N SER A 37 2.716 -9.440 -3.886 1.00 0.00 N ATOM 203 CA SER A 37 3.304 -10.723 -4.369 1.00 0.00 C ATOM 204 C SER A 37 3.882 -10.558 -5.780 1.00 0.00 C ATOM 205 O SER A 37 4.990 -10.972 -6.058 1.00 0.00 O ATOM 206 CB SER A 37 2.134 -11.706 -4.379 1.00 0.00 C ATOM 207 OG SER A 37 2.621 -13.018 -4.631 1.00 0.00 O ATOM 0 H SER A 37 1.730 -9.486 -3.630 1.00 0.00 H new ATOM 0 HA SER A 37 4.125 -11.063 -3.737 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.613 -11.677 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.412 -11.421 -5.144 1.00 0.00 H new ATOM 0 HG SER A 37 1.872 -13.650 -4.636 1.00 0.00 H new ATOM 213 N ALA A 38 3.140 -9.962 -6.674 1.00 0.00 N ATOM 214 CA ALA A 38 3.667 -9.747 -8.054 1.00 0.00 C ATOM 215 C ALA A 38 5.003 -9.000 -8.005 1.00 0.00 C ATOM 216 O ALA A 38 5.876 -9.214 -8.822 1.00 0.00 O ATOM 217 CB ALA A 38 2.606 -8.899 -8.755 1.00 0.00 C ATOM 0 H ALA A 38 2.195 -9.615 -6.510 1.00 0.00 H new ATOM 0 HA ALA A 38 3.850 -10.687 -8.575 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.920 -8.697 -9.779 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.658 -9.438 -8.766 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.482 -7.957 -8.221 1.00 0.00 H new ATOM 223 N LEU A 39 5.166 -8.122 -7.055 1.00 0.00 N ATOM 224 CA LEU A 39 6.442 -7.356 -6.955 1.00 0.00 C ATOM 225 C LEU A 39 7.271 -7.845 -5.764 1.00 0.00 C ATOM 226 O LEU A 39 6.908 -7.649 -4.620 1.00 0.00 O ATOM 227 CB LEU A 39 6.011 -5.904 -6.748 1.00 0.00 C ATOM 228 CG LEU A 39 7.226 -4.989 -6.894 1.00 0.00 C ATOM 229 CD1 LEU A 39 6.766 -3.593 -7.316 1.00 0.00 C ATOM 230 CD2 LEU A 39 7.958 -4.902 -5.552 1.00 0.00 C ATOM 0 H LEU A 39 4.471 -7.901 -6.342 1.00 0.00 H new ATOM 0 HA LEU A 39 7.066 -7.478 -7.840 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.247 -5.632 -7.477 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.567 -5.782 -5.760 1.00 0.00 H new ATOM 0 HG LEU A 39 7.898 -5.392 -7.651 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.633 -2.940 -7.420 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.242 -3.655 -8.270 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.095 -3.187 -6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.826 -4.250 -5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.285 -4.497 -4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.285 -5.897 -5.251 1.00 0.00 H new ATOM 242 N THR A 40 8.377 -8.487 -6.021 1.00 0.00 N ATOM 243 CA THR A 40 9.220 -9.000 -4.903 1.00 0.00 C ATOM 244 C THR A 40 10.701 -9.000 -5.297 1.00 0.00 C ATOM 245 O THR A 40 11.440 -9.905 -4.961 1.00 0.00 O ATOM 246 CB THR A 40 8.727 -10.427 -4.662 1.00 0.00 C ATOM 247 OG1 THR A 40 8.396 -11.029 -5.907 1.00 0.00 O ATOM 248 CG2 THR A 40 7.491 -10.395 -3.763 1.00 0.00 C ATOM 0 H THR A 40 8.734 -8.679 -6.957 1.00 0.00 H new ATOM 0 HA THR A 40 9.137 -8.380 -4.010 1.00 0.00 H new ATOM 0 HB THR A 40 9.512 -11.007 -4.176 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.081 -11.944 -5.754 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.140 -11.412 -3.591 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.747 -9.934 -2.809 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.704 -9.816 -4.247 1.00 0.00 H new ATOM 256 N GLY A 41 11.142 -7.998 -6.006 1.00 0.00 N ATOM 257 CA GLY A 41 12.570 -7.965 -6.437 1.00 0.00 C ATOM 258 C GLY A 41 13.353 -6.992 -5.554 1.00 0.00 C ATOM 259 O GLY A 41 13.052 -6.816 -4.391 1.00 0.00 O ATOM 0 H GLY A 41 10.578 -7.202 -6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.004 -8.963 -6.369 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.638 -7.659 -7.481 1.00 0.00 H new ATOM 263 N TYR A 42 14.358 -6.358 -6.097 1.00 0.00 N ATOM 264 CA TYR A 42 15.169 -5.406 -5.283 1.00 0.00 C ATOM 265 C TYR A 42 15.400 -4.103 -6.055 1.00 0.00 C ATOM 266 O TYR A 42 15.595 -4.104 -7.255 1.00 0.00 O ATOM 267 CB TYR A 42 16.497 -6.123 -5.043 1.00 0.00 C ATOM 268 CG TYR A 42 17.363 -5.286 -4.131 1.00 0.00 C ATOM 269 CD1 TYR A 42 17.214 -5.380 -2.741 1.00 0.00 C ATOM 270 CD2 TYR A 42 18.316 -4.417 -4.675 1.00 0.00 C ATOM 271 CE1 TYR A 42 18.017 -4.603 -1.896 1.00 0.00 C ATOM 272 CE2 TYR A 42 19.118 -3.639 -3.830 1.00 0.00 C ATOM 273 CZ TYR A 42 18.970 -3.734 -2.442 1.00 0.00 C ATOM 274 OH TYR A 42 19.761 -2.968 -1.609 1.00 0.00 O ATOM 0 H TYR A 42 14.652 -6.458 -7.068 1.00 0.00 H new ATOM 0 HA TYR A 42 14.672 -5.138 -4.351 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.319 -7.101 -4.596 1.00 0.00 H new ATOM 0 HB3 TYR A 42 17.007 -6.294 -5.991 1.00 0.00 H new ATOM 0 HD1 TYR A 42 16.480 -6.052 -2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 42 18.433 -4.346 -5.746 1.00 0.00 H new ATOM 0 HE1 TYR A 42 17.901 -4.674 -0.825 1.00 0.00 H new ATOM 0 HE2 TYR A 42 19.851 -2.966 -4.250 1.00 0.00 H new ATOM 0 HH TYR A 42 20.370 -2.421 -2.148 1.00 0.00 H new ATOM 284 N LEU A 43 15.385 -2.990 -5.373 1.00 0.00 N ATOM 285 CA LEU A 43 15.594 -1.684 -6.063 1.00 0.00 C ATOM 286 C LEU A 43 15.976 -0.607 -5.042 1.00 0.00 C ATOM 287 O LEU A 43 15.351 -0.470 -4.010 1.00 0.00 O ATOM 288 CB LEU A 43 14.247 -1.354 -6.707 1.00 0.00 C ATOM 289 CG LEU A 43 14.449 -0.325 -7.821 1.00 0.00 C ATOM 290 CD1 LEU A 43 13.411 -0.552 -8.923 1.00 0.00 C ATOM 291 CD2 LEU A 43 14.282 1.083 -7.248 1.00 0.00 C ATOM 0 H LEU A 43 15.237 -2.928 -4.366 1.00 0.00 H new ATOM 0 HA LEU A 43 16.397 -1.729 -6.799 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.795 -2.259 -7.112 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.560 -0.963 -5.957 1.00 0.00 H new ATOM 0 HG LEU A 43 15.450 -0.434 -8.238 1.00 0.00 H new ATOM 0 HD11 LEU A 43 13.556 0.182 -9.716 1.00 0.00 H new ATOM 0 HD12 LEU A 43 13.528 -1.556 -9.332 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.409 -0.444 -8.507 1.00 0.00 H new ATOM 0 HD21 LEU A 43 14.426 1.818 -8.040 1.00 0.00 H new ATOM 0 HD22 LEU A 43 13.280 1.190 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 43 15.021 1.247 -6.463 1.00 0.00 H new ATOM 303 N ASP A 44 16.996 0.159 -5.321 1.00 0.00 N ATOM 304 CA ASP A 44 17.397 1.240 -4.375 1.00 0.00 C ATOM 305 C ASP A 44 16.502 2.469 -4.561 1.00 0.00 C ATOM 306 O ASP A 44 15.451 2.397 -5.165 1.00 0.00 O ATOM 307 CB ASP A 44 18.844 1.569 -4.741 1.00 0.00 C ATOM 308 CG ASP A 44 19.623 1.932 -3.476 1.00 0.00 C ATOM 309 OD1 ASP A 44 18.991 2.310 -2.504 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.838 1.827 -3.502 1.00 0.00 O ATOM 0 H ASP A 44 17.568 0.083 -6.162 1.00 0.00 H new ATOM 0 HA ASP A 44 17.299 0.934 -3.334 1.00 0.00 H new ATOM 0 HB2 ASP A 44 19.308 0.715 -5.234 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.871 2.398 -5.448 1.00 0.00 H new ATOM 315 N TYR A 45 16.910 3.595 -4.045 1.00 0.00 N ATOM 316 CA TYR A 45 16.079 4.825 -4.188 1.00 0.00 C ATOM 317 C TYR A 45 16.496 5.603 -5.439 1.00 0.00 C ATOM 318 O TYR A 45 17.640 5.980 -5.594 1.00 0.00 O ATOM 319 CB TYR A 45 16.363 5.643 -2.927 1.00 0.00 C ATOM 320 CG TYR A 45 17.665 6.388 -3.094 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.877 5.757 -2.784 1.00 0.00 C ATOM 322 CD2 TYR A 45 17.663 7.707 -3.559 1.00 0.00 C ATOM 323 CE1 TYR A 45 20.085 6.448 -2.939 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.871 8.398 -3.715 1.00 0.00 C ATOM 325 CZ TYR A 45 20.082 7.767 -3.405 1.00 0.00 C ATOM 326 OH TYR A 45 21.273 8.447 -3.558 1.00 0.00 O ATOM 0 H TYR A 45 17.782 3.718 -3.531 1.00 0.00 H new ATOM 0 HA TYR A 45 15.019 4.597 -4.296 1.00 0.00 H new ATOM 0 HB2 TYR A 45 15.550 6.346 -2.746 1.00 0.00 H new ATOM 0 HB3 TYR A 45 16.416 4.986 -2.059 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.880 4.738 -2.426 1.00 0.00 H new ATOM 0 HD2 TYR A 45 16.729 8.193 -3.798 1.00 0.00 H new ATOM 0 HE1 TYR A 45 21.019 5.962 -2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.869 9.417 -4.074 1.00 0.00 H new ATOM 0 HH TYR A 45 21.093 9.351 -3.891 1.00 0.00 H new ATOM 336 N VAL A 46 15.577 5.847 -6.332 1.00 0.00 N ATOM 337 CA VAL A 46 15.923 6.599 -7.572 1.00 0.00 C ATOM 338 C VAL A 46 15.440 8.047 -7.465 1.00 0.00 C ATOM 339 O VAL A 46 15.444 8.636 -6.402 1.00 0.00 O ATOM 340 CB VAL A 46 15.188 5.869 -8.696 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.454 4.367 -8.590 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.685 6.130 -8.572 1.00 0.00 C ATOM 0 H VAL A 46 14.602 5.558 -6.257 1.00 0.00 H new ATOM 0 HA VAL A 46 16.998 6.636 -7.746 1.00 0.00 H new ATOM 0 HB VAL A 46 15.544 6.233 -9.660 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.930 3.847 -9.392 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.524 4.180 -8.676 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.098 4.002 -7.627 1.00 0.00 H new ATOM 0 HG21 VAL A 46 13.158 5.611 -9.372 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.331 5.765 -7.608 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.494 7.201 -8.647 1.00 0.00 H new ATOM 352 N LEU A 47 15.022 8.626 -8.558 1.00 0.00 N ATOM 353 CA LEU A 47 14.556 10.040 -8.520 1.00 0.00 C ATOM 354 C LEU A 47 13.455 10.209 -7.469 1.00 0.00 C ATOM 355 O LEU A 47 13.399 11.200 -6.768 1.00 0.00 O ATOM 356 CB LEU A 47 13.999 10.313 -9.918 1.00 0.00 C ATOM 357 CG LEU A 47 13.572 11.777 -10.024 1.00 0.00 C ATOM 358 CD1 LEU A 47 14.817 12.665 -10.086 1.00 0.00 C ATOM 359 CD2 LEU A 47 12.744 11.975 -11.295 1.00 0.00 C ATOM 0 H LEU A 47 14.983 8.180 -9.475 1.00 0.00 H new ATOM 0 HA LEU A 47 15.359 10.728 -8.256 1.00 0.00 H new ATOM 0 HB2 LEU A 47 14.754 10.089 -10.671 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.148 9.661 -10.115 1.00 0.00 H new ATOM 0 HG LEU A 47 12.973 12.046 -9.154 1.00 0.00 H new ATOM 0 HD11 LEU A 47 14.515 13.710 -10.162 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.410 12.523 -9.183 1.00 0.00 H new ATOM 0 HD13 LEU A 47 15.413 12.395 -10.958 1.00 0.00 H new ATOM 0 HD21 LEU A 47 12.439 13.019 -11.372 1.00 0.00 H new ATOM 0 HD22 LEU A 47 13.343 11.707 -12.165 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.859 11.340 -11.255 1.00 0.00 H new ATOM 371 N LEU A 48 12.578 9.248 -7.357 1.00 0.00 N ATOM 372 CA LEU A 48 11.484 9.353 -6.350 1.00 0.00 C ATOM 373 C LEU A 48 10.935 7.966 -6.002 1.00 0.00 C ATOM 374 O LEU A 48 10.713 7.152 -6.876 1.00 0.00 O ATOM 375 CB LEU A 48 10.404 10.198 -7.029 1.00 0.00 C ATOM 376 CG LEU A 48 10.403 11.606 -6.432 1.00 0.00 C ATOM 377 CD1 LEU A 48 10.179 12.632 -7.543 1.00 0.00 C ATOM 378 CD2 LEU A 48 9.277 11.720 -5.400 1.00 0.00 C ATOM 0 H LEU A 48 12.572 8.396 -7.918 1.00 0.00 H new ATOM 0 HA LEU A 48 11.830 9.796 -5.416 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.588 10.247 -8.102 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.427 9.734 -6.894 1.00 0.00 H new ATOM 0 HG LEU A 48 11.362 11.797 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.178 13.635 -7.117 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.978 12.551 -8.280 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.220 12.442 -8.026 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.275 12.723 -4.973 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.319 11.529 -5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 48 9.435 10.989 -4.607 1.00 0.00 H new ATOM 390 N PRO A 49 10.726 7.748 -4.733 1.00 0.00 N ATOM 391 CA PRO A 49 10.192 6.446 -4.262 1.00 0.00 C ATOM 392 C PRO A 49 8.708 6.325 -4.619 1.00 0.00 C ATOM 393 O PRO A 49 7.857 6.241 -3.757 1.00 0.00 O ATOM 394 CB PRO A 49 10.391 6.504 -2.750 1.00 0.00 C ATOM 395 CG PRO A 49 10.396 7.963 -2.421 1.00 0.00 C ATOM 396 CD PRO A 49 10.963 8.674 -3.621 1.00 0.00 C ATOM 0 HA PRO A 49 10.685 5.586 -4.715 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.590 5.983 -2.225 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.327 6.029 -2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.387 8.314 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.999 8.158 -1.534 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.468 9.631 -3.787 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.026 8.882 -3.495 1.00 0.00 H new ATOM 404 N ALA A 50 8.393 6.311 -5.886 1.00 0.00 N ATOM 405 CA ALA A 50 6.963 6.197 -6.301 1.00 0.00 C ATOM 406 C ALA A 50 6.321 4.971 -5.646 1.00 0.00 C ATOM 407 O ALA A 50 5.189 5.012 -5.207 1.00 0.00 O ATOM 408 CB ALA A 50 7.004 6.030 -7.821 1.00 0.00 C ATOM 0 H ALA A 50 9.063 6.374 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 50 6.375 7.064 -6.001 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.988 5.939 -8.205 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.485 6.899 -8.270 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.569 5.132 -8.073 1.00 0.00 H new ATOM 414 N LEU A 51 7.035 3.880 -5.578 1.00 0.00 N ATOM 415 CA LEU A 51 6.465 2.649 -4.954 1.00 0.00 C ATOM 416 C LEU A 51 6.263 2.860 -3.451 1.00 0.00 C ATOM 417 O LEU A 51 5.207 2.594 -2.913 1.00 0.00 O ATOM 418 CB LEU A 51 7.509 1.558 -5.207 1.00 0.00 C ATOM 419 CG LEU A 51 6.812 0.203 -5.352 1.00 0.00 C ATOM 420 CD1 LEU A 51 5.736 0.060 -4.275 1.00 0.00 C ATOM 421 CD2 LEU A 51 6.159 0.110 -6.734 1.00 0.00 C ATOM 0 H LEU A 51 7.989 3.787 -5.927 1.00 0.00 H new ATOM 0 HA LEU A 51 5.492 2.388 -5.370 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.075 1.785 -6.110 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.222 1.525 -4.383 1.00 0.00 H new ATOM 0 HG LEU A 51 7.547 -0.594 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.241 -0.906 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.197 0.126 -3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 51 5.002 0.858 -4.386 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.663 -0.855 -6.838 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.426 0.909 -6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.923 0.210 -7.505 1.00 0.00 H new ATOM 433 N ALA A 52 7.267 3.338 -2.770 1.00 0.00 N ATOM 434 CA ALA A 52 7.128 3.583 -1.305 1.00 0.00 C ATOM 435 C ALA A 52 5.941 4.510 -1.031 1.00 0.00 C ATOM 436 O ALA A 52 5.159 4.285 -0.128 1.00 0.00 O ATOM 437 CB ALA A 52 8.438 4.254 -0.892 1.00 0.00 C ATOM 0 H ALA A 52 8.179 3.570 -3.164 1.00 0.00 H new ATOM 0 HA ALA A 52 6.946 2.664 -0.749 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.416 4.468 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.273 3.588 -1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.561 5.185 -1.446 1.00 0.00 H new ATOM 443 N ILE A 53 5.800 5.554 -1.803 1.00 0.00 N ATOM 444 CA ILE A 53 4.651 6.483 -1.601 1.00 0.00 C ATOM 445 C ILE A 53 3.330 5.766 -1.893 1.00 0.00 C ATOM 446 O ILE A 53 2.368 5.895 -1.162 1.00 0.00 O ATOM 447 CB ILE A 53 4.878 7.614 -2.604 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.186 8.337 -2.269 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.715 8.606 -2.527 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.496 9.367 -3.357 1.00 0.00 C ATOM 0 H ILE A 53 6.431 5.804 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 53 4.592 6.850 -0.576 1.00 0.00 H new ATOM 0 HB ILE A 53 4.937 7.200 -3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.103 8.830 -1.300 1.00 0.00 H new ATOM 0 HG13 ILE A 53 7.001 7.618 -2.192 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.877 9.413 -3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.783 8.093 -2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.656 9.020 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.427 9.881 -3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.597 8.862 -4.318 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.685 10.093 -3.412 1.00 0.00 H new ATOM 462 N PHE A 54 3.276 5.012 -2.957 1.00 0.00 N ATOM 463 CA PHE A 54 2.021 4.277 -3.290 1.00 0.00 C ATOM 464 C PHE A 54 1.572 3.417 -2.104 1.00 0.00 C ATOM 465 O PHE A 54 0.409 3.390 -1.752 1.00 0.00 O ATOM 466 CB PHE A 54 2.389 3.396 -4.484 1.00 0.00 C ATOM 467 CG PHE A 54 1.153 2.694 -4.995 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.303 3.343 -5.898 1.00 0.00 C ATOM 469 CD2 PHE A 54 0.857 1.395 -4.565 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.844 2.693 -6.370 1.00 0.00 C ATOM 471 CE2 PHE A 54 -0.289 0.745 -5.037 1.00 0.00 C ATOM 472 CZ PHE A 54 -1.139 1.394 -5.940 1.00 0.00 C ATOM 0 H PHE A 54 4.047 4.873 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 54 1.196 4.952 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.828 4.003 -5.275 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.141 2.663 -4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.532 4.345 -6.231 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.513 0.894 -3.869 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.501 3.194 -7.066 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.517 -0.257 -4.705 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.023 0.892 -6.305 1.00 0.00 H new ATOM 482 N ILE A 55 2.482 2.714 -1.487 1.00 0.00 N ATOM 483 CA ILE A 55 2.107 1.877 -0.309 1.00 0.00 C ATOM 484 C ILE A 55 1.620 2.761 0.842 1.00 0.00 C ATOM 485 O ILE A 55 0.637 2.465 1.493 1.00 0.00 O ATOM 486 CB ILE A 55 3.391 1.149 0.087 1.00 0.00 C ATOM 487 CG1 ILE A 55 3.865 0.276 -1.077 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.122 0.267 1.307 1.00 0.00 C ATOM 489 CD1 ILE A 55 2.727 -0.646 -1.518 1.00 0.00 C ATOM 0 H ILE A 55 3.468 2.682 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 55 1.298 1.185 -0.541 1.00 0.00 H new ATOM 0 HB ILE A 55 4.162 1.881 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.183 0.903 -1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.730 -0.315 -0.774 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.038 -0.252 1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.786 0.888 2.138 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.350 -0.464 1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.064 -1.268 -2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.430 -1.282 -0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.875 -0.046 -1.837 1.00 0.00 H new ATOM 501 N GLY A 56 2.303 3.843 1.102 1.00 0.00 N ATOM 502 CA GLY A 56 1.872 4.755 2.200 1.00 0.00 C ATOM 503 C GLY A 56 0.415 5.171 1.991 1.00 0.00 C ATOM 504 O GLY A 56 -0.399 5.084 2.889 1.00 0.00 O ATOM 0 H GLY A 56 3.142 4.135 0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.982 4.256 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.511 5.638 2.223 1.00 0.00 H new ATOM 508 N LEU A 57 0.076 5.628 0.817 1.00 0.00 N ATOM 509 CA LEU A 57 -1.343 5.992 0.541 1.00 0.00 C ATOM 510 C LEU A 57 -2.239 4.753 0.628 1.00 0.00 C ATOM 511 O LEU A 57 -3.353 4.812 1.112 1.00 0.00 O ATOM 512 CB LEU A 57 -1.340 6.552 -0.881 1.00 0.00 C ATOM 513 CG LEU A 57 -2.703 7.175 -1.189 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.539 8.247 -2.268 1.00 0.00 C ATOM 515 CD2 LEU A 57 -3.658 6.089 -1.692 1.00 0.00 C ATOM 0 H LEU A 57 0.719 5.765 0.037 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.730 6.712 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.554 7.300 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.122 5.758 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.110 7.627 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.509 8.692 -2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.858 9.020 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.133 7.794 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.629 6.532 -1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.252 5.638 -2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.774 5.323 -0.925 1.00 0.00 H new ATOM 527 N THR A 58 -1.763 3.632 0.161 1.00 0.00 N ATOM 528 CA THR A 58 -2.585 2.388 0.218 1.00 0.00 C ATOM 529 C THR A 58 -2.840 1.979 1.672 1.00 0.00 C ATOM 530 O THR A 58 -3.958 1.710 2.065 1.00 0.00 O ATOM 531 CB THR A 58 -1.742 1.326 -0.491 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.454 1.755 -1.813 1.00 0.00 O ATOM 533 CG2 THR A 58 -2.513 0.007 -0.535 1.00 0.00 C ATOM 0 H THR A 58 -0.840 3.522 -0.258 1.00 0.00 H new ATOM 0 HA THR A 58 -3.561 2.521 -0.249 1.00 0.00 H new ATOM 0 HB THR A 58 -0.809 1.180 0.053 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.659 2.328 -1.805 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.912 -0.749 -1.040 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.730 -0.322 0.481 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.448 0.150 -1.078 1.00 0.00 H new ATOM 541 N ILE A 59 -1.808 1.916 2.467 1.00 0.00 N ATOM 542 CA ILE A 59 -1.989 1.556 3.905 1.00 0.00 C ATOM 543 C ILE A 59 -2.749 2.656 4.654 1.00 0.00 C ATOM 544 O ILE A 59 -3.634 2.381 5.440 1.00 0.00 O ATOM 545 CB ILE A 59 -0.569 1.403 4.452 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.141 0.275 3.697 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.628 1.055 5.940 1.00 0.00 C ATOM 548 CD1 ILE A 59 1.602 0.206 4.146 1.00 0.00 C ATOM 0 H ILE A 59 -0.845 2.098 2.184 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.576 0.646 4.028 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.024 2.338 4.319 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.356 -0.676 3.890 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.087 0.451 2.623 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.385 0.946 6.329 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.140 1.851 6.480 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -1.170 0.119 6.074 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.110 -0.596 3.610 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.094 1.155 3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.645 0.010 5.217 1.00 0.00 H new ATOM 560 N TYR A 60 -2.422 3.898 4.422 1.00 0.00 N ATOM 561 CA TYR A 60 -3.146 4.997 5.127 1.00 0.00 C ATOM 562 C TYR A 60 -4.639 4.942 4.782 1.00 0.00 C ATOM 563 O TYR A 60 -5.492 4.993 5.647 1.00 0.00 O ATOM 564 CB TYR A 60 -2.534 6.298 4.594 1.00 0.00 C ATOM 565 CG TYR A 60 -1.302 6.658 5.389 1.00 0.00 C ATOM 566 CD1 TYR A 60 -0.273 5.722 5.553 1.00 0.00 C ATOM 567 CD2 TYR A 60 -1.193 7.927 5.970 1.00 0.00 C ATOM 568 CE1 TYR A 60 0.866 6.057 6.297 1.00 0.00 C ATOM 569 CE2 TYR A 60 -0.056 8.261 6.715 1.00 0.00 C ATOM 570 CZ TYR A 60 0.973 7.327 6.878 1.00 0.00 C ATOM 571 OH TYR A 60 2.092 7.657 7.613 1.00 0.00 O ATOM 0 H TYR A 60 -1.690 4.199 3.779 1.00 0.00 H new ATOM 0 HA TYR A 60 -3.053 4.918 6.210 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.276 6.183 3.541 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.265 7.105 4.656 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.358 4.742 5.106 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.987 8.649 5.843 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.661 5.337 6.422 1.00 0.00 H new ATOM 0 HE2 TYR A 60 0.027 9.240 7.164 1.00 0.00 H new ATOM 0 HH TYR A 60 2.007 8.575 7.945 1.00 0.00 H new ATOM 581 N ALA A 61 -4.958 4.849 3.520 1.00 0.00 N ATOM 582 CA ALA A 61 -6.391 4.769 3.110 1.00 0.00 C ATOM 583 C ALA A 61 -7.071 3.543 3.725 1.00 0.00 C ATOM 584 O ALA A 61 -8.208 3.602 4.149 1.00 0.00 O ATOM 585 CB ALA A 61 -6.358 4.650 1.587 1.00 0.00 C ATOM 0 H ALA A 61 -4.287 4.825 2.752 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.957 5.638 3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.377 4.586 1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.866 5.526 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.807 3.753 1.304 1.00 0.00 H new ATOM 591 N ILE A 62 -6.392 2.430 3.767 1.00 0.00 N ATOM 592 CA ILE A 62 -7.010 1.204 4.348 1.00 0.00 C ATOM 593 C ILE A 62 -7.307 1.397 5.838 1.00 0.00 C ATOM 594 O ILE A 62 -8.370 1.051 6.315 1.00 0.00 O ATOM 595 CB ILE A 62 -5.968 0.108 4.146 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.867 -0.222 2.657 1.00 0.00 C ATOM 597 CG2 ILE A 62 -6.387 -1.143 4.919 1.00 0.00 C ATOM 598 CD1 ILE A 62 -4.569 -0.981 2.391 1.00 0.00 C ATOM 0 H ILE A 62 -5.438 2.316 3.425 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.961 0.962 3.874 1.00 0.00 H new ATOM 0 HB ILE A 62 -5.000 0.451 4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.722 -0.823 2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.892 0.695 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.643 -1.926 4.775 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.464 -0.906 5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -7.354 -1.490 4.554 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.496 -1.217 1.329 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.720 -0.364 2.685 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.563 -1.905 2.969 1.00 0.00 H new ATOM 610 N GLN A 63 -6.382 1.941 6.580 1.00 0.00 N ATOM 611 CA GLN A 63 -6.630 2.162 8.034 1.00 0.00 C ATOM 612 C GLN A 63 -7.815 3.108 8.232 1.00 0.00 C ATOM 613 O GLN A 63 -8.625 2.927 9.119 1.00 0.00 O ATOM 614 CB GLN A 63 -5.347 2.792 8.569 1.00 0.00 C ATOM 615 CG GLN A 63 -5.423 2.880 10.095 1.00 0.00 C ATOM 616 CD GLN A 63 -4.196 3.621 10.625 1.00 0.00 C ATOM 617 OE1 GLN A 63 -4.009 4.790 10.348 1.00 0.00 O ATOM 618 NE2 GLN A 63 -3.342 2.986 11.380 1.00 0.00 N ATOM 0 H GLN A 63 -5.467 2.242 6.244 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.873 1.235 8.553 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.484 2.197 8.270 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.211 3.786 8.143 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -6.333 3.400 10.395 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.471 1.880 10.526 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.498 2.005 11.613 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.518 3.470 11.737 1.00 0.00 H new ATOM 627 N ARG A 64 -7.925 4.116 7.412 1.00 0.00 N ATOM 628 CA ARG A 64 -9.061 5.070 7.559 1.00 0.00 C ATOM 629 C ARG A 64 -10.383 4.363 7.253 1.00 0.00 C ATOM 630 O ARG A 64 -11.320 4.418 8.023 1.00 0.00 O ATOM 631 CB ARG A 64 -8.789 6.166 6.531 1.00 0.00 C ATOM 632 CG ARG A 64 -7.545 6.953 6.945 1.00 0.00 C ATOM 633 CD ARG A 64 -7.264 8.045 5.910 1.00 0.00 C ATOM 634 NE ARG A 64 -8.396 9.002 6.050 1.00 0.00 N ATOM 635 CZ ARG A 64 -9.201 9.210 5.045 1.00 0.00 C ATOM 636 NH1 ARG A 64 -10.476 8.956 5.167 1.00 0.00 N ATOM 637 NH2 ARG A 64 -8.733 9.674 3.920 1.00 0.00 N ATOM 0 H ARG A 64 -7.280 4.321 6.649 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.140 5.470 8.570 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.643 5.726 5.544 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.648 6.833 6.459 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.694 7.399 7.928 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.688 6.284 7.025 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -6.308 8.533 6.099 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.217 7.632 4.902 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.542 9.495 6.931 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -10.842 8.595 6.048 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.106 9.119 4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.737 9.874 3.826 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.363 9.837 3.134 1.00 0.00 H new ATOM 651 N LYS A 65 -10.464 3.699 6.133 1.00 0.00 N ATOM 652 CA LYS A 65 -11.713 2.958 5.797 1.00 0.00 C ATOM 653 C LYS A 65 -12.037 1.945 6.898 1.00 0.00 C ATOM 654 O LYS A 65 -13.148 1.876 7.384 1.00 0.00 O ATOM 655 CB LYS A 65 -11.408 2.249 4.476 1.00 0.00 C ATOM 656 CG LYS A 65 -11.211 3.295 3.375 1.00 0.00 C ATOM 657 CD LYS A 65 -10.996 2.597 2.031 1.00 0.00 C ATOM 658 CE LYS A 65 -10.674 3.642 0.961 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.424 3.158 0.312 1.00 0.00 N ATOM 0 H LYS A 65 -9.721 3.637 5.437 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.578 3.616 5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.512 1.637 4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -12.225 1.577 4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -12.082 3.948 3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.353 3.926 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.181 1.877 2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.889 2.038 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.485 3.730 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.533 4.628 1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.029 3.912 -0.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.732 2.897 1.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.637 2.326 -0.275 1.00 0.00 H new ATOM 673 N ARG A 66 -11.073 1.163 7.302 1.00 0.00 N ATOM 674 CA ARG A 66 -11.321 0.180 8.396 1.00 0.00 C ATOM 675 C ARG A 66 -11.840 0.907 9.639 1.00 0.00 C ATOM 676 O ARG A 66 -12.734 0.441 10.318 1.00 0.00 O ATOM 677 CB ARG A 66 -9.959 -0.462 8.673 1.00 0.00 C ATOM 678 CG ARG A 66 -9.568 -1.357 7.495 1.00 0.00 C ATOM 679 CD ARG A 66 -8.162 -1.922 7.721 1.00 0.00 C ATOM 680 NE ARG A 66 -8.308 -2.887 8.847 1.00 0.00 N ATOM 681 CZ ARG A 66 -7.254 -3.464 9.356 1.00 0.00 C ATOM 682 NH1 ARG A 66 -6.248 -2.739 9.764 1.00 0.00 N ATOM 683 NH2 ARG A 66 -7.203 -4.764 9.459 1.00 0.00 N ATOM 0 H ARG A 66 -10.126 1.162 6.923 1.00 0.00 H new ATOM 0 HA ARG A 66 -12.069 -0.565 8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.205 0.310 8.823 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -10.001 -1.048 9.591 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -10.285 -2.171 7.390 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -9.596 -0.786 6.567 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.787 -2.416 6.825 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.454 -1.131 7.969 1.00 0.00 H new ATOM 0 HE ARG A 66 -9.234 -3.097 9.221 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.286 -1.723 9.685 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -5.424 -3.189 10.162 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.988 -5.332 9.141 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -6.378 -5.212 9.857 1.00 0.00 H new ATOM 697 N GLN A 67 -11.290 2.054 9.938 1.00 0.00 N ATOM 698 CA GLN A 67 -11.752 2.819 11.131 1.00 0.00 C ATOM 699 C GLN A 67 -11.395 4.299 10.970 1.00 0.00 C ATOM 700 O GLN A 67 -10.431 4.647 10.318 1.00 0.00 O ATOM 701 CB GLN A 67 -10.997 2.210 12.314 1.00 0.00 C ATOM 702 CG GLN A 67 -9.500 2.495 12.164 1.00 0.00 C ATOM 703 CD GLN A 67 -8.738 1.848 13.323 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.460 0.665 13.296 1.00 0.00 O ATOM 705 NE2 GLN A 67 -8.389 2.577 14.347 1.00 0.00 N ATOM 0 H GLN A 67 -10.539 2.494 9.406 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.832 2.761 11.269 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -11.366 2.630 13.250 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -11.171 1.135 12.356 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -9.138 2.103 11.213 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.323 3.570 12.154 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -8.622 3.570 14.370 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -7.883 2.154 15.125 1.00 0.00 H new ATOM 714 N ALA A 68 -12.165 5.174 11.555 1.00 0.00 N ATOM 715 CA ALA A 68 -11.866 6.629 11.429 1.00 0.00 C ATOM 716 C ALA A 68 -12.839 7.452 12.278 1.00 0.00 C ATOM 717 O ALA A 68 -13.970 7.063 12.491 1.00 0.00 O ATOM 718 CB ALA A 68 -12.052 6.943 9.946 1.00 0.00 C ATOM 0 H ALA A 68 -12.987 4.946 12.114 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.862 6.873 11.777 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -11.850 7.999 9.770 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -11.363 6.338 9.357 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.077 6.716 9.652 1.00 0.00 H new ATOM 724 N ASP A 69 -12.411 8.587 12.759 1.00 0.00 N ATOM 725 CA ASP A 69 -13.317 9.432 13.589 1.00 0.00 C ATOM 726 C ASP A 69 -14.675 9.587 12.897 1.00 0.00 C ATOM 727 O ASP A 69 -15.670 9.041 13.333 1.00 0.00 O ATOM 728 CB ASP A 69 -12.611 10.785 13.693 1.00 0.00 C ATOM 729 CG ASP A 69 -11.808 11.043 12.416 1.00 0.00 C ATOM 730 OD1 ASP A 69 -12.396 11.515 11.456 1.00 0.00 O ATOM 731 OD2 ASP A 69 -10.621 10.764 12.420 1.00 0.00 O ATOM 0 H ASP A 69 -11.475 8.966 12.614 1.00 0.00 H new ATOM 0 HA ASP A 69 -13.507 8.995 14.569 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -13.343 11.579 13.841 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -11.950 10.796 14.559 1.00 0.00 H new TER 736 ASP A 69