USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=7 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 21:sc= 0.744 USER MOD Single : A 37 SER OG : rot -95:sc= 0.68 USER MOD Single : A 40 THR OG1 : rot 118:sc= -0.692 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 104:sc= 1.14 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -0.0173 K(o=-0.017,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -13.515 -6.170 10.462 1.00 0.00 N ATOM 2 CA THR A 24 -13.164 -5.148 9.435 1.00 0.00 C ATOM 3 C THR A 24 -13.658 -5.597 8.058 1.00 0.00 C ATOM 4 O THR A 24 -14.270 -6.639 7.929 1.00 0.00 O ATOM 5 CB THR A 24 -11.637 -5.070 9.462 1.00 0.00 C ATOM 6 OG1 THR A 24 -11.135 -5.989 10.421 1.00 0.00 O ATOM 7 CG2 THR A 24 -11.201 -3.652 9.832 1.00 0.00 C ATOM 0 HA THR A 24 -13.623 -4.180 9.637 1.00 0.00 H new ATOM 0 HB THR A 24 -11.243 -5.321 8.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.812 -6.674 10.603 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.112 -3.599 9.851 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.586 -2.949 9.094 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.593 -3.396 10.816 1.00 0.00 H new ATOM 15 N PRO A 25 -13.374 -4.792 7.072 1.00 0.00 N ATOM 16 CA PRO A 25 -13.781 -5.118 5.682 1.00 0.00 C ATOM 17 C PRO A 25 -12.816 -6.135 5.067 1.00 0.00 C ATOM 18 O PRO A 25 -11.678 -5.828 4.770 1.00 0.00 O ATOM 19 CB PRO A 25 -13.696 -3.775 4.961 1.00 0.00 C ATOM 20 CG PRO A 25 -12.681 -2.986 5.727 1.00 0.00 C ATOM 21 CD PRO A 25 -12.677 -3.522 7.137 1.00 0.00 C ATOM 0 HA PRO A 25 -14.772 -5.567 5.618 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.393 -3.904 3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -14.662 -3.271 4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.694 -3.085 5.274 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.931 -1.925 5.719 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.659 -3.652 7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.177 -2.835 7.819 1.00 0.00 H new ATOM 29 N VAL A 26 -13.263 -7.346 4.876 1.00 0.00 N ATOM 30 CA VAL A 26 -12.372 -8.392 4.299 1.00 0.00 C ATOM 31 C VAL A 26 -11.926 -7.992 2.890 1.00 0.00 C ATOM 32 O VAL A 26 -10.788 -8.185 2.511 1.00 0.00 O ATOM 33 CB VAL A 26 -13.229 -9.656 4.253 1.00 0.00 C ATOM 34 CG1 VAL A 26 -12.478 -10.757 3.499 1.00 0.00 C ATOM 35 CG2 VAL A 26 -13.521 -10.122 5.681 1.00 0.00 C ATOM 0 H VAL A 26 -14.209 -7.657 5.095 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.466 -8.534 4.887 1.00 0.00 H new ATOM 0 HB VAL A 26 -14.167 -9.442 3.740 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -13.090 -11.658 3.467 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -12.268 -10.424 2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -11.540 -10.973 4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -14.132 -11.024 5.652 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -12.583 -10.336 6.193 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -14.056 -9.338 6.217 1.00 0.00 H new ATOM 45 N LEU A 27 -12.813 -7.436 2.112 1.00 0.00 N ATOM 46 CA LEU A 27 -12.448 -7.042 0.720 1.00 0.00 C ATOM 47 C LEU A 27 -11.246 -6.094 0.738 1.00 0.00 C ATOM 48 O LEU A 27 -10.323 -6.227 -0.042 1.00 0.00 O ATOM 49 CB LEU A 27 -13.682 -6.325 0.176 1.00 0.00 C ATOM 50 CG LEU A 27 -13.443 -5.929 -1.282 1.00 0.00 C ATOM 51 CD1 LEU A 27 -13.489 -7.177 -2.164 1.00 0.00 C ATOM 52 CD2 LEU A 27 -14.531 -4.950 -1.727 1.00 0.00 C ATOM 0 H LEU A 27 -13.777 -7.237 2.380 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.170 -7.900 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.554 -6.975 0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.894 -5.439 0.774 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.466 -5.455 -1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.319 -6.895 -3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.715 -7.876 -1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -14.466 -7.651 -2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.363 -4.666 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.508 -5.425 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.499 -4.060 -1.098 1.00 0.00 H new ATOM 64 N VAL A 28 -11.256 -5.135 1.621 1.00 0.00 N ATOM 65 CA VAL A 28 -10.120 -4.173 1.696 1.00 0.00 C ATOM 66 C VAL A 28 -8.824 -4.902 2.064 1.00 0.00 C ATOM 67 O VAL A 28 -7.791 -4.693 1.460 1.00 0.00 O ATOM 68 CB VAL A 28 -10.520 -3.192 2.797 1.00 0.00 C ATOM 69 CG1 VAL A 28 -9.379 -2.205 3.050 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.770 -2.427 2.358 1.00 0.00 C ATOM 0 H VAL A 28 -12.004 -4.975 2.296 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.934 -3.673 0.746 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.728 -3.741 3.716 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.669 -1.507 3.836 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.488 -2.751 3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.166 -1.652 2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -12.060 -1.725 3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.558 -1.880 1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.584 -3.130 2.181 1.00 0.00 H new ATOM 80 N ILE A 29 -8.870 -5.754 3.052 1.00 0.00 N ATOM 81 CA ILE A 29 -7.644 -6.507 3.445 1.00 0.00 C ATOM 82 C ILE A 29 -7.235 -7.476 2.333 1.00 0.00 C ATOM 83 O ILE A 29 -6.066 -7.657 2.053 1.00 0.00 O ATOM 84 CB ILE A 29 -8.040 -7.275 4.705 1.00 0.00 C ATOM 85 CG1 ILE A 29 -8.427 -6.283 5.804 1.00 0.00 C ATOM 86 CG2 ILE A 29 -6.859 -8.123 5.179 1.00 0.00 C ATOM 87 CD1 ILE A 29 -8.944 -7.048 7.024 1.00 0.00 C ATOM 0 H ILE A 29 -9.702 -5.961 3.604 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.793 -5.848 3.618 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.887 -7.924 4.484 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.565 -5.676 6.081 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.194 -5.600 5.438 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.142 -8.671 6.078 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.581 -8.829 4.396 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.011 -7.475 5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.220 -6.341 7.807 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.818 -7.636 6.742 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.164 -7.713 7.394 1.00 0.00 H new ATOM 99 N LEU A 30 -8.188 -8.101 1.700 1.00 0.00 N ATOM 100 CA LEU A 30 -7.857 -9.067 0.613 1.00 0.00 C ATOM 101 C LEU A 30 -7.184 -8.346 -0.558 1.00 0.00 C ATOM 102 O LEU A 30 -6.210 -8.816 -1.112 1.00 0.00 O ATOM 103 CB LEU A 30 -9.204 -9.647 0.183 1.00 0.00 C ATOM 104 CG LEU A 30 -8.981 -10.726 -0.876 1.00 0.00 C ATOM 105 CD1 LEU A 30 -8.385 -11.970 -0.218 1.00 0.00 C ATOM 106 CD2 LEU A 30 -10.321 -11.083 -1.521 1.00 0.00 C ATOM 0 H LEU A 30 -9.184 -7.985 1.888 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.163 -9.840 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.721 -10.070 1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.841 -8.858 -0.216 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.295 -10.356 -1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.226 -12.740 -0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.433 -11.715 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.071 -12.344 0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.167 -11.853 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -11.004 -11.456 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.748 -10.195 -1.988 1.00 0.00 H new ATOM 118 N LEU A 31 -7.695 -7.209 -0.939 1.00 0.00 N ATOM 119 CA LEU A 31 -7.087 -6.460 -2.078 1.00 0.00 C ATOM 120 C LEU A 31 -5.660 -6.027 -1.729 1.00 0.00 C ATOM 121 O LEU A 31 -4.751 -6.154 -2.524 1.00 0.00 O ATOM 122 CB LEU A 31 -7.988 -5.242 -2.273 1.00 0.00 C ATOM 123 CG LEU A 31 -7.588 -4.516 -3.559 1.00 0.00 C ATOM 124 CD1 LEU A 31 -8.787 -3.738 -4.103 1.00 0.00 C ATOM 125 CD2 LEU A 31 -6.443 -3.546 -3.260 1.00 0.00 C ATOM 0 H LEU A 31 -8.508 -6.764 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.018 -7.065 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.031 -5.552 -2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.899 -4.570 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.264 -5.245 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.500 -3.221 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.603 -4.429 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.114 -3.008 -3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.157 -3.028 -4.175 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.768 -2.818 -2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.588 -4.101 -2.874 1.00 0.00 H new ATOM 137 N GLY A 32 -5.455 -5.518 -0.545 1.00 0.00 N ATOM 138 CA GLY A 32 -4.086 -5.079 -0.150 1.00 0.00 C ATOM 139 C GLY A 32 -3.155 -6.292 -0.105 1.00 0.00 C ATOM 140 O GLY A 32 -2.009 -6.223 -0.499 1.00 0.00 O ATOM 0 H GLY A 32 -6.175 -5.387 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.709 -4.344 -0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.115 -4.593 0.825 1.00 0.00 H new ATOM 144 N VAL A 33 -3.643 -7.404 0.374 1.00 0.00 N ATOM 145 CA VAL A 33 -2.787 -8.622 0.461 1.00 0.00 C ATOM 146 C VAL A 33 -2.262 -9.003 -0.926 1.00 0.00 C ATOM 147 O VAL A 33 -1.093 -9.287 -1.103 1.00 0.00 O ATOM 148 CB VAL A 33 -3.713 -9.714 0.997 1.00 0.00 C ATOM 149 CG1 VAL A 33 -3.027 -11.076 0.875 1.00 0.00 C ATOM 150 CG2 VAL A 33 -4.031 -9.436 2.468 1.00 0.00 C ATOM 0 H VAL A 33 -4.599 -7.522 0.709 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.917 -8.470 1.099 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.636 -9.720 0.418 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.689 -11.853 1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.800 -11.276 -0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.102 -11.071 1.452 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.691 -10.214 2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.106 -9.428 3.045 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.522 -8.467 2.557 1.00 0.00 H new ATOM 160 N VAL A 34 -3.121 -9.021 -1.906 1.00 0.00 N ATOM 161 CA VAL A 34 -2.682 -9.371 -3.287 1.00 0.00 C ATOM 162 C VAL A 34 -1.617 -8.386 -3.784 1.00 0.00 C ATOM 163 O VAL A 34 -0.648 -8.770 -4.408 1.00 0.00 O ATOM 164 CB VAL A 34 -3.946 -9.266 -4.137 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.586 -9.419 -5.616 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.922 -10.373 -3.735 1.00 0.00 C ATOM 0 H VAL A 34 -4.114 -8.807 -1.810 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.233 -10.363 -3.335 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.410 -8.293 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.490 -9.344 -6.220 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.890 -8.631 -5.904 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.121 -10.391 -5.779 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.825 -10.300 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.456 -11.345 -3.895 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.182 -10.264 -2.682 1.00 0.00 H new ATOM 176 N GLY A 35 -1.791 -7.122 -3.519 1.00 0.00 N ATOM 177 CA GLY A 35 -0.791 -6.121 -3.987 1.00 0.00 C ATOM 178 C GLY A 35 0.575 -6.420 -3.364 1.00 0.00 C ATOM 179 O GLY A 35 1.596 -6.344 -4.020 1.00 0.00 O ATOM 0 H GLY A 35 -2.581 -6.738 -3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.718 -6.147 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.113 -5.116 -3.713 1.00 0.00 H new ATOM 183 N LEU A 36 0.607 -6.757 -2.103 1.00 0.00 N ATOM 184 CA LEU A 36 1.913 -7.053 -1.443 1.00 0.00 C ATOM 185 C LEU A 36 2.611 -8.228 -2.137 1.00 0.00 C ATOM 186 O LEU A 36 3.809 -8.220 -2.338 1.00 0.00 O ATOM 187 CB LEU A 36 1.554 -7.423 -0.004 1.00 0.00 C ATOM 188 CG LEU A 36 2.834 -7.644 0.803 1.00 0.00 C ATOM 189 CD1 LEU A 36 3.512 -6.297 1.059 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.485 -8.299 2.143 1.00 0.00 C ATOM 0 H LEU A 36 -0.213 -6.840 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 36 2.597 -6.206 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.959 -6.630 0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.944 -8.326 0.009 1.00 0.00 H new ATOM 0 HG LEU A 36 3.509 -8.293 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.425 -6.453 1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.759 -5.827 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.836 -5.650 1.619 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.397 -8.457 2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.811 -7.649 2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.998 -9.258 1.964 1.00 0.00 H new ATOM 202 N SER A 37 1.871 -9.241 -2.496 1.00 0.00 N ATOM 203 CA SER A 37 2.490 -10.419 -3.170 1.00 0.00 C ATOM 204 C SER A 37 3.178 -10.001 -4.474 1.00 0.00 C ATOM 205 O SER A 37 4.313 -10.357 -4.728 1.00 0.00 O ATOM 206 CB SER A 37 1.318 -11.359 -3.458 1.00 0.00 C ATOM 207 OG SER A 37 0.607 -10.889 -4.596 1.00 0.00 O ATOM 0 H SER A 37 0.863 -9.304 -2.352 1.00 0.00 H new ATOM 0 HA SER A 37 3.257 -10.889 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.683 -12.370 -3.635 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.654 -11.407 -2.595 1.00 0.00 H new ATOM 0 HG SER A 37 -0.149 -10.338 -4.305 1.00 0.00 H new ATOM 213 N ALA A 38 2.504 -9.254 -5.305 1.00 0.00 N ATOM 214 CA ALA A 38 3.139 -8.788 -6.572 1.00 0.00 C ATOM 215 C ALA A 38 4.440 -8.037 -6.271 1.00 0.00 C ATOM 216 O ALA A 38 5.394 -8.105 -7.021 1.00 0.00 O ATOM 217 CB ALA A 38 2.114 -7.849 -7.207 1.00 0.00 C ATOM 0 H ALA A 38 1.542 -8.946 -5.162 1.00 0.00 H new ATOM 0 HA ALA A 38 3.398 -9.617 -7.231 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.508 -7.463 -8.147 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.190 -8.395 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.912 -7.019 -6.530 1.00 0.00 H new ATOM 223 N LEU A 39 4.482 -7.319 -5.185 1.00 0.00 N ATOM 224 CA LEU A 39 5.718 -6.559 -4.838 1.00 0.00 C ATOM 225 C LEU A 39 6.446 -7.221 -3.665 1.00 0.00 C ATOM 226 O LEU A 39 6.018 -7.140 -2.531 1.00 0.00 O ATOM 227 CB LEU A 39 5.222 -5.168 -4.444 1.00 0.00 C ATOM 228 CG LEU A 39 6.422 -4.258 -4.183 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.073 -3.876 -5.512 1.00 0.00 C ATOM 230 CD2 LEU A 39 5.951 -2.992 -3.464 1.00 0.00 C ATOM 0 H LEU A 39 3.714 -7.224 -4.521 1.00 0.00 H new ATOM 0 HA LEU A 39 6.427 -6.526 -5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.602 -4.752 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.598 -5.231 -3.552 1.00 0.00 H new ATOM 0 HG LEU A 39 7.148 -4.783 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.929 -3.227 -5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.407 -4.777 -6.026 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.349 -3.351 -6.134 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.805 -2.341 -3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.225 -2.469 -4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.487 -3.263 -2.516 1.00 0.00 H new ATOM 242 N THR A 40 7.538 -7.884 -3.929 1.00 0.00 N ATOM 243 CA THR A 40 8.286 -8.559 -2.831 1.00 0.00 C ATOM 244 C THR A 40 9.797 -8.484 -3.078 1.00 0.00 C ATOM 245 O THR A 40 10.525 -9.418 -2.805 1.00 0.00 O ATOM 246 CB THR A 40 7.808 -10.011 -2.864 1.00 0.00 C ATOM 247 OG1 THR A 40 6.534 -10.075 -3.494 1.00 0.00 O ATOM 248 CG2 THR A 40 7.700 -10.544 -1.435 1.00 0.00 C ATOM 0 H THR A 40 7.945 -7.988 -4.858 1.00 0.00 H new ATOM 0 HA THR A 40 8.106 -8.088 -1.864 1.00 0.00 H new ATOM 0 HB THR A 40 8.520 -10.617 -3.424 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.598 -10.618 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.359 -11.579 -1.458 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.676 -10.494 -0.953 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.987 -9.940 -0.874 1.00 0.00 H new ATOM 256 N GLY A 41 10.275 -7.385 -3.595 1.00 0.00 N ATOM 257 CA GLY A 41 11.736 -7.271 -3.874 1.00 0.00 C ATOM 258 C GLY A 41 12.232 -5.882 -3.469 1.00 0.00 C ATOM 259 O GLY A 41 11.527 -4.901 -3.596 1.00 0.00 O ATOM 0 H GLY A 41 9.720 -6.564 -3.836 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.282 -8.037 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.928 -7.442 -4.933 1.00 0.00 H new ATOM 263 N TYR A 42 13.440 -5.791 -2.980 1.00 0.00 N ATOM 264 CA TYR A 42 13.982 -4.462 -2.573 1.00 0.00 C ATOM 265 C TYR A 42 14.204 -3.574 -3.802 1.00 0.00 C ATOM 266 O TYR A 42 14.076 -4.011 -4.929 1.00 0.00 O ATOM 267 CB TYR A 42 15.316 -4.771 -1.892 1.00 0.00 C ATOM 268 CG TYR A 42 15.060 -5.321 -0.509 1.00 0.00 C ATOM 269 CD1 TYR A 42 14.794 -6.685 -0.336 1.00 0.00 C ATOM 270 CD2 TYR A 42 15.091 -4.468 0.600 1.00 0.00 C ATOM 271 CE1 TYR A 42 14.556 -7.195 0.947 1.00 0.00 C ATOM 272 CE2 TYR A 42 14.852 -4.978 1.882 1.00 0.00 C ATOM 273 CZ TYR A 42 14.587 -6.341 2.056 1.00 0.00 C ATOM 274 OH TYR A 42 14.352 -6.843 3.319 1.00 0.00 O ATOM 0 H TYR A 42 14.074 -6.578 -2.845 1.00 0.00 H new ATOM 0 HA TYR A 42 13.299 -3.925 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 42 15.880 -5.493 -2.483 1.00 0.00 H new ATOM 0 HB3 TYR A 42 15.922 -3.867 -1.829 1.00 0.00 H new ATOM 0 HD1 TYR A 42 14.772 -7.344 -1.192 1.00 0.00 H new ATOM 0 HD2 TYR A 42 15.299 -3.417 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 42 14.349 -8.246 1.080 1.00 0.00 H new ATOM 0 HE2 TYR A 42 14.872 -4.319 2.737 1.00 0.00 H new ATOM 0 HH TYR A 42 14.412 -6.118 3.976 1.00 0.00 H new ATOM 284 N LEU A 43 14.544 -2.331 -3.591 1.00 0.00 N ATOM 285 CA LEU A 43 14.757 -1.407 -4.743 1.00 0.00 C ATOM 286 C LEU A 43 15.253 -0.048 -4.238 1.00 0.00 C ATOM 287 O LEU A 43 14.666 0.547 -3.357 1.00 0.00 O ATOM 288 CB LEU A 43 13.384 -1.263 -5.398 1.00 0.00 C ATOM 289 CG LEU A 43 13.507 -0.420 -6.668 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.197 -1.239 -7.761 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.111 -0.013 -7.144 1.00 0.00 C ATOM 0 H LEU A 43 14.684 -1.915 -2.670 1.00 0.00 H new ATOM 0 HA LEU A 43 15.503 -1.783 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.980 -2.246 -5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 43 12.686 -0.794 -4.704 1.00 0.00 H new ATOM 0 HG LEU A 43 14.096 0.472 -6.456 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.284 -0.638 -8.666 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.191 -1.533 -7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.608 -2.131 -7.974 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.196 0.588 -8.049 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.524 -0.907 -7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.617 0.570 -6.367 1.00 0.00 H new ATOM 303 N ASP A 44 16.328 0.448 -4.788 1.00 0.00 N ATOM 304 CA ASP A 44 16.847 1.775 -4.347 1.00 0.00 C ATOM 305 C ASP A 44 15.902 2.893 -4.800 1.00 0.00 C ATOM 306 O ASP A 44 14.852 2.641 -5.358 1.00 0.00 O ATOM 307 CB ASP A 44 18.209 1.914 -5.029 1.00 0.00 C ATOM 308 CG ASP A 44 19.174 0.873 -4.460 1.00 0.00 C ATOM 309 OD1 ASP A 44 18.841 0.275 -3.450 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.230 0.691 -5.044 1.00 0.00 O ATOM 0 H ASP A 44 16.869 -0.007 -5.523 1.00 0.00 H new ATOM 0 HA ASP A 44 16.925 1.847 -3.262 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.104 1.778 -6.105 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.605 2.917 -4.872 1.00 0.00 H new ATOM 315 N TYR A 45 16.267 4.123 -4.565 1.00 0.00 N ATOM 316 CA TYR A 45 15.381 5.252 -4.967 1.00 0.00 C ATOM 317 C TYR A 45 15.993 6.010 -6.149 1.00 0.00 C ATOM 318 O TYR A 45 17.151 6.376 -6.130 1.00 0.00 O ATOM 319 CB TYR A 45 15.304 6.152 -3.734 1.00 0.00 C ATOM 320 CG TYR A 45 16.581 6.947 -3.610 1.00 0.00 C ATOM 321 CD1 TYR A 45 17.676 6.409 -2.923 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.671 8.221 -4.182 1.00 0.00 C ATOM 323 CE1 TYR A 45 18.861 7.146 -2.807 1.00 0.00 C ATOM 324 CE2 TYR A 45 17.856 8.958 -4.066 1.00 0.00 C ATOM 325 CZ TYR A 45 18.950 8.421 -3.378 1.00 0.00 C ATOM 326 OH TYR A 45 20.118 9.149 -3.264 1.00 0.00 O ATOM 0 H TYR A 45 17.140 4.395 -4.112 1.00 0.00 H new ATOM 0 HA TYR A 45 14.396 4.911 -5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.451 6.825 -3.815 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.150 5.549 -2.839 1.00 0.00 H new ATOM 0 HD1 TYR A 45 17.607 5.425 -2.482 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.827 8.636 -4.713 1.00 0.00 H new ATOM 0 HE1 TYR A 45 19.706 6.731 -2.277 1.00 0.00 H new ATOM 0 HE2 TYR A 45 17.926 9.941 -4.508 1.00 0.00 H new ATOM 0 HH TYR A 45 20.012 10.011 -3.717 1.00 0.00 H new ATOM 336 N VAL A 46 15.224 6.249 -7.176 1.00 0.00 N ATOM 337 CA VAL A 46 15.762 6.988 -8.353 1.00 0.00 C ATOM 338 C VAL A 46 15.417 8.476 -8.248 1.00 0.00 C ATOM 339 O VAL A 46 15.345 9.031 -7.169 1.00 0.00 O ATOM 340 CB VAL A 46 15.071 6.361 -9.563 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.168 4.837 -9.475 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.598 6.778 -9.579 1.00 0.00 C ATOM 0 H VAL A 46 14.247 5.965 -7.251 1.00 0.00 H new ATOM 0 HA VAL A 46 16.848 6.919 -8.422 1.00 0.00 H new ATOM 0 HB VAL A 46 15.557 6.703 -10.477 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.675 4.391 -10.338 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.216 4.539 -9.462 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.682 4.494 -8.562 1.00 0.00 H new ATOM 0 HG21 VAL A 46 13.103 6.332 -10.442 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.113 6.436 -8.665 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.528 7.864 -9.642 1.00 0.00 H new ATOM 352 N LEU A 47 15.201 9.125 -9.360 1.00 0.00 N ATOM 353 CA LEU A 47 14.874 10.579 -9.322 1.00 0.00 C ATOM 354 C LEU A 47 13.576 10.810 -8.543 1.00 0.00 C ATOM 355 O LEU A 47 13.432 11.785 -7.832 1.00 0.00 O ATOM 356 CB LEU A 47 14.693 10.983 -10.784 1.00 0.00 C ATOM 357 CG LEU A 47 15.122 12.438 -10.971 1.00 0.00 C ATOM 358 CD1 LEU A 47 14.522 13.293 -9.855 1.00 0.00 C ATOM 359 CD2 LEU A 47 16.649 12.529 -10.916 1.00 0.00 C ATOM 0 H LEU A 47 15.237 8.712 -10.292 1.00 0.00 H new ATOM 0 HA LEU A 47 15.652 11.162 -8.829 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.286 10.333 -11.427 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.651 10.860 -11.080 1.00 0.00 H new ATOM 0 HG LEU A 47 14.769 12.800 -11.937 1.00 0.00 H new ATOM 0 HD11 LEU A 47 14.827 14.331 -9.988 1.00 0.00 H new ATOM 0 HD12 LEU A 47 13.435 13.227 -9.891 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.876 12.931 -8.889 1.00 0.00 H new ATOM 0 HD21 LEU A 47 16.957 13.566 -11.049 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.000 12.167 -9.950 1.00 0.00 H new ATOM 0 HD23 LEU A 47 17.079 11.918 -11.710 1.00 0.00 H new ATOM 371 N LEU A 48 12.628 9.923 -8.676 1.00 0.00 N ATOM 372 CA LEU A 48 11.341 10.093 -7.942 1.00 0.00 C ATOM 373 C LEU A 48 10.859 8.753 -7.379 1.00 0.00 C ATOM 374 O LEU A 48 10.486 7.868 -8.122 1.00 0.00 O ATOM 375 CB LEU A 48 10.356 10.614 -8.991 1.00 0.00 C ATOM 376 CG LEU A 48 10.325 12.143 -8.950 1.00 0.00 C ATOM 377 CD1 LEU A 48 10.248 12.691 -10.377 1.00 0.00 C ATOM 378 CD2 LEU A 48 9.099 12.606 -8.161 1.00 0.00 C ATOM 0 H LEU A 48 12.688 9.089 -9.260 1.00 0.00 H new ATOM 0 HA LEU A 48 11.441 10.771 -7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.651 10.273 -9.983 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.360 10.215 -8.800 1.00 0.00 H new ATOM 0 HG LEU A 48 11.230 12.512 -8.467 1.00 0.00 H new ATOM 0 HD11 LEU A 48 10.226 13.780 -10.348 1.00 0.00 H new ATOM 0 HD12 LEU A 48 11.120 12.361 -10.941 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.343 12.323 -10.860 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.076 13.695 -8.131 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.194 12.237 -8.644 1.00 0.00 H new ATOM 0 HD23 LEU A 48 9.152 12.216 -7.144 1.00 0.00 H new ATOM 390 N PRO A 49 10.876 8.654 -6.078 1.00 0.00 N ATOM 391 CA PRO A 49 10.441 7.405 -5.405 1.00 0.00 C ATOM 392 C PRO A 49 8.923 7.241 -5.527 1.00 0.00 C ATOM 393 O PRO A 49 8.209 7.229 -4.545 1.00 0.00 O ATOM 394 CB PRO A 49 10.856 7.619 -3.951 1.00 0.00 C ATOM 395 CG PRO A 49 10.897 9.104 -3.781 1.00 0.00 C ATOM 396 CD PRO A 49 11.295 9.680 -5.113 1.00 0.00 C ATOM 0 HA PRO A 49 10.879 6.505 -5.836 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.143 7.162 -3.265 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.828 7.170 -3.747 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.924 9.485 -3.469 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.612 9.386 -3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.799 10.632 -5.301 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.368 9.864 -5.165 1.00 0.00 H new ATOM 404 N ALA A 50 8.426 7.111 -6.729 1.00 0.00 N ATOM 405 CA ALA A 50 6.956 6.940 -6.915 1.00 0.00 C ATOM 406 C ALA A 50 6.478 5.670 -6.205 1.00 0.00 C ATOM 407 O ALA A 50 5.357 5.588 -5.745 1.00 0.00 O ATOM 408 CB ALA A 50 6.760 6.813 -8.427 1.00 0.00 C ATOM 0 H ALA A 50 8.974 7.116 -7.589 1.00 0.00 H new ATOM 0 HA ALA A 50 6.388 7.771 -6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.700 6.684 -8.647 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.125 7.715 -8.918 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.315 5.950 -8.795 1.00 0.00 H new ATOM 414 N LEU A 51 7.320 4.676 -6.118 1.00 0.00 N ATOM 415 CA LEU A 51 6.913 3.404 -5.449 1.00 0.00 C ATOM 416 C LEU A 51 6.698 3.637 -3.951 1.00 0.00 C ATOM 417 O LEU A 51 5.692 3.251 -3.390 1.00 0.00 O ATOM 418 CB LEU A 51 8.081 2.442 -5.682 1.00 0.00 C ATOM 419 CG LEU A 51 8.285 2.234 -7.184 1.00 0.00 C ATOM 420 CD1 LEU A 51 9.369 1.179 -7.414 1.00 0.00 C ATOM 421 CD2 LEU A 51 6.974 1.759 -7.817 1.00 0.00 C ATOM 0 H LEU A 51 8.273 4.689 -6.481 1.00 0.00 H new ATOM 0 HA LEU A 51 5.976 3.011 -5.845 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.990 2.843 -5.234 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.881 1.487 -5.197 1.00 0.00 H new ATOM 0 HG LEU A 51 8.591 3.176 -7.640 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.513 1.032 -8.484 1.00 0.00 H new ATOM 0 HD12 LEU A 51 10.304 1.514 -6.965 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.064 0.238 -6.957 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.119 1.611 -8.887 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.668 0.818 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.200 2.509 -7.656 1.00 0.00 H new ATOM 433 N ALA A 52 7.638 4.266 -3.299 1.00 0.00 N ATOM 434 CA ALA A 52 7.481 4.539 -1.841 1.00 0.00 C ATOM 435 C ALA A 52 6.191 5.324 -1.584 1.00 0.00 C ATOM 436 O ALA A 52 5.447 5.034 -0.668 1.00 0.00 O ATOM 437 CB ALA A 52 8.701 5.377 -1.466 1.00 0.00 C ATOM 0 H ALA A 52 8.508 4.603 -3.712 1.00 0.00 H new ATOM 0 HA ALA A 52 7.416 3.623 -1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.662 5.622 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.609 4.811 -1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.704 6.297 -2.050 1.00 0.00 H new ATOM 443 N ILE A 53 5.921 6.319 -2.386 1.00 0.00 N ATOM 444 CA ILE A 53 4.668 7.107 -2.203 1.00 0.00 C ATOM 445 C ILE A 53 3.444 6.229 -2.481 1.00 0.00 C ATOM 446 O ILE A 53 2.472 6.254 -1.753 1.00 0.00 O ATOM 447 CB ILE A 53 4.758 8.238 -3.228 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.023 9.061 -2.965 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.529 9.141 -3.104 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.083 9.450 -1.487 1.00 0.00 C ATOM 0 H ILE A 53 6.514 6.620 -3.160 1.00 0.00 H new ATOM 0 HA ILE A 53 4.564 7.485 -1.186 1.00 0.00 H new ATOM 0 HB ILE A 53 4.797 7.816 -4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.907 8.484 -3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.023 9.956 -3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.594 9.947 -3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.628 8.556 -3.288 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.488 9.564 -2.100 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.983 10.035 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 53 5.205 10.043 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 53 6.103 8.549 -0.874 1.00 0.00 H new ATOM 462 N PHE A 54 3.483 5.456 -3.532 1.00 0.00 N ATOM 463 CA PHE A 54 2.327 4.570 -3.852 1.00 0.00 C ATOM 464 C PHE A 54 1.982 3.684 -2.650 1.00 0.00 C ATOM 465 O PHE A 54 0.831 3.528 -2.292 1.00 0.00 O ATOM 466 CB PHE A 54 2.800 3.717 -5.029 1.00 0.00 C ATOM 467 CG PHE A 54 1.664 2.853 -5.520 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.742 3.365 -6.441 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.532 1.540 -5.053 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.311 2.562 -6.898 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.479 0.738 -5.508 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.443 1.249 -6.429 1.00 0.00 C ATOM 0 H PHE A 54 4.266 5.400 -4.183 1.00 0.00 H new ATOM 0 HA PHE A 54 1.428 5.137 -4.092 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.157 4.358 -5.835 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.639 3.092 -4.724 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.843 4.379 -6.799 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.243 1.146 -4.342 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.020 2.955 -7.611 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.378 -0.275 -5.148 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.257 0.630 -6.778 1.00 0.00 H new ATOM 482 N ILE A 55 2.968 3.098 -2.025 1.00 0.00 N ATOM 483 CA ILE A 55 2.694 2.242 -0.834 1.00 0.00 C ATOM 484 C ILE A 55 2.102 3.082 0.302 1.00 0.00 C ATOM 485 O ILE A 55 1.158 2.682 0.958 1.00 0.00 O ATOM 486 CB ILE A 55 4.057 1.681 -0.425 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.622 0.833 -1.566 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.895 0.812 0.823 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.611 -0.251 -1.946 1.00 0.00 C ATOM 0 H ILE A 55 3.951 3.175 -2.287 1.00 0.00 H new ATOM 0 HA ILE A 55 1.975 1.453 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 55 4.740 2.503 -0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.837 1.463 -2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.564 0.376 -1.262 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.865 0.411 1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.491 1.415 1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.213 -0.011 0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.014 -0.855 -2.759 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.418 -0.887 -1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.680 0.216 -2.268 1.00 0.00 H new ATOM 501 N GLY A 56 2.652 4.240 0.546 1.00 0.00 N ATOM 502 CA GLY A 56 2.113 5.112 1.628 1.00 0.00 C ATOM 503 C GLY A 56 0.623 5.368 1.399 1.00 0.00 C ATOM 504 O GLY A 56 -0.189 5.190 2.286 1.00 0.00 O ATOM 0 H GLY A 56 3.453 4.621 0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.264 4.638 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.654 6.058 1.648 1.00 0.00 H new ATOM 508 N LEU A 57 0.254 5.789 0.220 1.00 0.00 N ATOM 509 CA LEU A 57 -1.193 5.995 -0.076 1.00 0.00 C ATOM 510 C LEU A 57 -1.950 4.666 0.013 1.00 0.00 C ATOM 511 O LEU A 57 -3.069 4.608 0.487 1.00 0.00 O ATOM 512 CB LEU A 57 -1.232 6.538 -1.505 1.00 0.00 C ATOM 513 CG LEU A 57 -1.097 8.060 -1.477 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.320 8.666 -0.786 1.00 0.00 C ATOM 515 CD2 LEU A 57 0.167 8.446 -0.706 1.00 0.00 C ATOM 0 H LEU A 57 0.890 5.999 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.664 6.675 0.633 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.425 6.102 -2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.167 6.254 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.030 8.438 -2.497 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.225 9.752 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.221 8.391 -1.334 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.386 8.288 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.264 9.532 -0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.100 8.069 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.039 8.013 -1.197 1.00 0.00 H new ATOM 527 N THR A 58 -1.352 3.600 -0.441 1.00 0.00 N ATOM 528 CA THR A 58 -2.033 2.274 -0.376 1.00 0.00 C ATOM 529 C THR A 58 -2.242 1.850 1.082 1.00 0.00 C ATOM 530 O THR A 58 -3.324 1.459 1.476 1.00 0.00 O ATOM 531 CB THR A 58 -1.079 1.306 -1.076 1.00 0.00 C ATOM 532 OG1 THR A 58 -0.869 1.734 -2.414 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.682 -0.099 -1.074 1.00 0.00 C ATOM 0 H THR A 58 -0.420 3.588 -0.855 1.00 0.00 H new ATOM 0 HA THR A 58 -3.017 2.296 -0.845 1.00 0.00 H new ATOM 0 HB THR A 58 -0.126 1.289 -0.547 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.012 2.156 -2.488 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.001 -0.788 -1.573 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.840 -0.426 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.636 -0.086 -1.601 1.00 0.00 H new ATOM 541 N ILE A 59 -1.212 1.911 1.879 1.00 0.00 N ATOM 542 CA ILE A 59 -1.353 1.545 3.319 1.00 0.00 C ATOM 543 C ILE A 59 -2.239 2.555 4.059 1.00 0.00 C ATOM 544 O ILE A 59 -3.094 2.184 4.837 1.00 0.00 O ATOM 545 CB ILE A 59 0.073 1.561 3.869 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.910 0.517 3.126 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.050 1.223 5.361 1.00 0.00 C ATOM 548 CD1 ILE A 59 2.371 0.631 3.568 1.00 0.00 C ATOM 0 H ILE A 59 -0.275 2.199 1.596 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.831 0.574 3.449 1.00 0.00 H new ATOM 0 HB ILE A 59 0.508 2.551 3.728 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.532 -0.484 3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.831 0.670 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.067 1.235 5.752 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.552 1.961 5.892 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.382 0.232 5.503 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.970 -0.111 3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.744 1.629 3.337 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.441 0.457 4.642 1.00 0.00 H new ATOM 560 N TYR A 60 -2.051 3.824 3.822 1.00 0.00 N ATOM 561 CA TYR A 60 -2.902 4.837 4.514 1.00 0.00 C ATOM 562 C TYR A 60 -4.376 4.614 4.150 1.00 0.00 C ATOM 563 O TYR A 60 -5.240 4.576 5.004 1.00 0.00 O ATOM 564 CB TYR A 60 -2.433 6.196 3.983 1.00 0.00 C ATOM 565 CG TYR A 60 -1.257 6.693 4.789 1.00 0.00 C ATOM 566 CD1 TYR A 60 -0.127 5.882 4.956 1.00 0.00 C ATOM 567 CD2 TYR A 60 -1.301 7.962 5.376 1.00 0.00 C ATOM 568 CE1 TYR A 60 0.959 6.343 5.711 1.00 0.00 C ATOM 569 CE2 TYR A 60 -0.215 8.422 6.131 1.00 0.00 C ATOM 570 CZ TYR A 60 0.914 7.612 6.298 1.00 0.00 C ATOM 571 OH TYR A 60 1.982 8.066 7.044 1.00 0.00 O ATOM 0 H TYR A 60 -1.351 4.203 3.184 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.814 4.772 5.599 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.152 6.107 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.249 6.916 4.035 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.093 4.902 4.503 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -2.172 8.587 5.247 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.831 5.719 5.840 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -0.249 9.402 6.584 1.00 0.00 H new ATOM 0 HH TYR A 60 1.788 8.966 7.379 1.00 0.00 H new ATOM 581 N ALA A 61 -4.665 4.478 2.885 1.00 0.00 N ATOM 582 CA ALA A 61 -6.073 4.230 2.458 1.00 0.00 C ATOM 583 C ALA A 61 -6.618 2.942 3.082 1.00 0.00 C ATOM 584 O ALA A 61 -7.758 2.880 3.500 1.00 0.00 O ATOM 585 CB ALA A 61 -6.006 4.095 0.938 1.00 0.00 C ATOM 0 H ALA A 61 -3.985 4.528 2.126 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.738 5.033 2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.006 3.910 0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.611 5.016 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.353 3.263 0.675 1.00 0.00 H new ATOM 591 N ILE A 62 -5.821 1.914 3.142 1.00 0.00 N ATOM 592 CA ILE A 62 -6.301 0.634 3.738 1.00 0.00 C ATOM 593 C ILE A 62 -6.621 0.811 5.225 1.00 0.00 C ATOM 594 O ILE A 62 -7.640 0.356 5.706 1.00 0.00 O ATOM 595 CB ILE A 62 -5.146 -0.344 3.549 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.976 -0.640 2.059 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.450 -1.644 4.297 1.00 0.00 C ATOM 598 CD1 ILE A 62 -5.950 -1.741 1.646 1.00 0.00 C ATOM 0 H ILE A 62 -4.858 1.903 2.805 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.219 0.283 3.266 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.228 0.093 3.942 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.160 0.262 1.475 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.951 -0.950 1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.625 -2.343 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.576 -1.432 5.359 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.366 -2.084 3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -5.830 -1.953 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.744 -2.643 2.222 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -6.972 -1.413 1.837 1.00 0.00 H new ATOM 610 N GLN A 63 -5.761 1.462 5.960 1.00 0.00 N ATOM 611 CA GLN A 63 -6.032 1.666 7.414 1.00 0.00 C ATOM 612 C GLN A 63 -7.301 2.499 7.605 1.00 0.00 C ATOM 613 O GLN A 63 -8.118 2.215 8.458 1.00 0.00 O ATOM 614 CB GLN A 63 -4.814 2.417 7.947 1.00 0.00 C ATOM 615 CG GLN A 63 -4.905 2.515 9.470 1.00 0.00 C ATOM 616 CD GLN A 63 -3.759 3.378 9.997 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.674 4.549 9.687 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.865 2.844 10.783 1.00 0.00 N ATOM 0 H GLN A 63 -4.886 1.860 5.620 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.189 0.723 7.938 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -3.899 1.899 7.659 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.768 3.414 7.509 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.863 2.947 9.760 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.857 1.520 9.912 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.937 1.860 11.043 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.094 3.410 11.137 1.00 0.00 H new ATOM 627 N ARG A 64 -7.474 3.523 6.817 1.00 0.00 N ATOM 628 CA ARG A 64 -8.692 4.370 6.960 1.00 0.00 C ATOM 629 C ARG A 64 -9.937 3.567 6.582 1.00 0.00 C ATOM 630 O ARG A 64 -10.901 3.511 7.319 1.00 0.00 O ATOM 631 CB ARG A 64 -8.484 5.527 5.986 1.00 0.00 C ATOM 632 CG ARG A 64 -7.325 6.398 6.472 1.00 0.00 C ATOM 633 CD ARG A 64 -7.189 7.620 5.562 1.00 0.00 C ATOM 634 NE ARG A 64 -6.915 7.061 4.211 1.00 0.00 N ATOM 635 CZ ARG A 64 -7.664 7.403 3.199 1.00 0.00 C ATOM 636 NH1 ARG A 64 -8.526 6.555 2.709 1.00 0.00 N ATOM 637 NH2 ARG A 64 -7.554 8.595 2.679 1.00 0.00 N ATOM 0 H ARG A 64 -6.827 3.810 6.082 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.837 4.720 7.982 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.271 5.143 4.988 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.394 6.122 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.500 6.715 7.500 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.398 5.824 6.469 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -8.100 8.218 5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.379 8.271 5.892 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.141 6.410 4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.614 5.624 3.117 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -9.111 6.823 1.918 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.882 9.259 3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -8.140 8.862 1.888 1.00 0.00 H new ATOM 651 N LYS A 65 -9.925 2.942 5.436 1.00 0.00 N ATOM 652 CA LYS A 65 -11.095 2.116 5.026 1.00 0.00 C ATOM 653 C LYS A 65 -11.356 1.022 6.065 1.00 0.00 C ATOM 654 O LYS A 65 -12.464 0.847 6.531 1.00 0.00 O ATOM 655 CB LYS A 65 -10.697 1.507 3.680 1.00 0.00 C ATOM 656 CG LYS A 65 -10.541 2.626 2.647 1.00 0.00 C ATOM 657 CD LYS A 65 -11.902 3.267 2.369 1.00 0.00 C ATOM 658 CE LYS A 65 -11.775 4.240 1.194 1.00 0.00 C ATOM 659 NZ LYS A 65 -13.155 4.368 0.649 1.00 0.00 N ATOM 0 H LYS A 65 -9.156 2.968 4.767 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.012 2.701 4.948 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.762 0.955 3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.454 0.795 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.843 3.378 3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.122 2.226 1.724 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -12.639 2.497 2.140 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.256 3.794 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.389 5.205 1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.086 3.860 0.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -13.149 5.020 -0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -13.494 3.435 0.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -13.787 4.738 1.387 1.00 0.00 H new ATOM 673 N ARG A 66 -10.342 0.288 6.437 1.00 0.00 N ATOM 674 CA ARG A 66 -10.531 -0.775 7.467 1.00 0.00 C ATOM 675 C ARG A 66 -11.085 -0.157 8.754 1.00 0.00 C ATOM 676 O ARG A 66 -11.942 -0.719 9.408 1.00 0.00 O ATOM 677 CB ARG A 66 -9.136 -1.355 7.702 1.00 0.00 C ATOM 678 CG ARG A 66 -8.742 -2.235 6.512 1.00 0.00 C ATOM 679 CD ARG A 66 -7.444 -2.983 6.831 1.00 0.00 C ATOM 680 NE ARG A 66 -6.477 -1.926 7.241 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.423 -2.243 7.944 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.344 -1.887 9.197 1.00 0.00 N ATOM 683 NH2 ARG A 66 -4.448 -2.916 7.395 1.00 0.00 N ATOM 0 H ARG A 66 -9.393 0.378 6.074 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.237 -1.543 7.150 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.412 -0.550 7.828 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.124 -1.941 8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.539 -2.946 6.294 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.610 -1.621 5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.594 -3.711 7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.082 -3.533 5.962 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.638 -0.955 6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.105 -1.361 9.627 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.521 -2.134 9.747 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.509 -3.195 6.416 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.625 -3.163 7.945 1.00 0.00 H new ATOM 697 N GLN A 67 -10.606 1.002 9.119 1.00 0.00 N ATOM 698 CA GLN A 67 -11.102 1.663 10.360 1.00 0.00 C ATOM 699 C GLN A 67 -10.819 3.166 10.299 1.00 0.00 C ATOM 700 O GLN A 67 -9.944 3.614 9.585 1.00 0.00 O ATOM 701 CB GLN A 67 -10.315 1.014 11.500 1.00 0.00 C ATOM 702 CG GLN A 67 -8.838 1.397 11.382 1.00 0.00 C ATOM 703 CD GLN A 67 -8.019 0.595 12.396 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.241 -0.586 12.574 1.00 0.00 O ATOM 705 NE2 GLN A 67 -7.077 1.192 13.074 1.00 0.00 N ATOM 0 H GLN A 67 -9.891 1.521 8.609 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.177 1.544 10.492 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -10.711 1.341 12.462 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -10.425 -0.070 11.461 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.480 1.199 10.372 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -8.713 2.465 11.561 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -6.891 2.184 12.924 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -6.527 0.667 13.754 1.00 0.00 H new ATOM 714 N ALA A 68 -11.556 3.951 11.037 1.00 0.00 N ATOM 715 CA ALA A 68 -11.326 5.423 11.014 1.00 0.00 C ATOM 716 C ALA A 68 -10.675 5.884 12.321 1.00 0.00 C ATOM 717 O ALA A 68 -11.109 5.529 13.399 1.00 0.00 O ATOM 718 CB ALA A 68 -12.718 6.036 10.864 1.00 0.00 C ATOM 0 H ALA A 68 -12.306 3.637 11.653 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.656 5.722 10.208 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.636 7.123 10.839 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.172 5.685 9.938 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.340 5.738 11.709 1.00 0.00 H new ATOM 724 N ASP A 69 -9.640 6.673 12.235 1.00 0.00 N ATOM 725 CA ASP A 69 -8.968 7.157 13.475 1.00 0.00 C ATOM 726 C ASP A 69 -8.610 8.640 13.335 1.00 0.00 C ATOM 727 O ASP A 69 -8.205 9.096 12.285 1.00 0.00 O ATOM 728 CB ASP A 69 -7.700 6.310 13.595 1.00 0.00 C ATOM 729 CG ASP A 69 -7.008 6.611 14.925 1.00 0.00 C ATOM 730 OD1 ASP A 69 -7.575 7.352 15.711 1.00 0.00 O ATOM 731 OD2 ASP A 69 -5.922 6.095 15.136 1.00 0.00 O ATOM 0 H ASP A 69 -9.230 7.004 11.361 1.00 0.00 H new ATOM 0 HA ASP A 69 -9.605 7.064 14.354 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -7.951 5.251 13.535 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.026 6.526 12.766 1.00 0.00 H new TER 736 ASP A 69