USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 37 SER OG : rot 180:sc= 0 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 105:sc= 1.09 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+ 165:sc= -3.76 (180deg=-4.46!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 25 -15.070 -3.566 5.420 1.00 0.00 N ATOM 16 CA PRO A 25 -14.444 -3.619 4.076 1.00 0.00 C ATOM 17 C PRO A 25 -13.384 -4.722 4.024 1.00 0.00 C ATOM 18 O PRO A 25 -12.212 -4.464 3.831 1.00 0.00 O ATOM 19 CB PRO A 25 -13.810 -2.240 3.921 1.00 0.00 C ATOM 20 CG PRO A 25 -13.509 -1.792 5.316 1.00 0.00 C ATOM 21 CD PRO A 25 -14.425 -2.561 6.235 1.00 0.00 C ATOM 0 HA PRO A 25 -15.153 -3.845 3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.903 -2.288 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -14.488 -1.548 3.422 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.465 -1.982 5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -13.671 -0.719 5.420 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -13.863 -3.022 7.047 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -15.161 -1.900 6.692 1.00 0.00 H new ATOM 29 N VAL A 26 -13.787 -5.951 4.197 1.00 0.00 N ATOM 30 CA VAL A 26 -12.810 -7.076 4.142 1.00 0.00 C ATOM 31 C VAL A 26 -12.271 -7.243 2.718 1.00 0.00 C ATOM 32 O VAL A 26 -11.128 -7.603 2.516 1.00 0.00 O ATOM 33 CB VAL A 26 -13.607 -8.309 4.563 1.00 0.00 C ATOM 34 CG1 VAL A 26 -14.532 -8.738 3.421 1.00 0.00 C ATOM 35 CG2 VAL A 26 -12.639 -9.449 4.890 1.00 0.00 C ATOM 0 H VAL A 26 -14.753 -6.225 4.375 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.948 -6.907 4.787 1.00 0.00 H new ATOM 0 HB VAL A 26 -14.206 -8.072 5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -15.100 -9.618 3.724 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -15.220 -7.926 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.936 -8.976 2.540 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.204 -10.331 5.191 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -12.042 -9.684 4.009 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.980 -9.145 5.704 1.00 0.00 H new ATOM 45 N LEU A 27 -13.084 -6.985 1.732 1.00 0.00 N ATOM 46 CA LEU A 27 -12.620 -7.131 0.321 1.00 0.00 C ATOM 47 C LEU A 27 -11.438 -6.197 0.054 1.00 0.00 C ATOM 48 O LEU A 27 -10.538 -6.514 -0.696 1.00 0.00 O ATOM 49 CB LEU A 27 -13.821 -6.725 -0.533 1.00 0.00 C ATOM 50 CG LEU A 27 -13.484 -6.915 -2.011 1.00 0.00 C ATOM 51 CD1 LEU A 27 -13.451 -8.408 -2.340 1.00 0.00 C ATOM 52 CD2 LEU A 27 -14.552 -6.229 -2.867 1.00 0.00 C ATOM 0 H LEU A 27 -14.051 -6.679 1.841 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.283 -8.144 0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.690 -7.327 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -14.083 -5.685 -0.340 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.509 -6.476 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.211 -8.543 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.693 -8.898 -1.729 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -14.426 -8.848 -2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.314 -6.363 -3.922 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.526 -6.670 -2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.577 -5.165 -2.633 1.00 0.00 H new ATOM 64 N VAL A 28 -11.439 -5.043 0.663 1.00 0.00 N ATOM 65 CA VAL A 28 -10.336 -4.070 0.427 1.00 0.00 C ATOM 66 C VAL A 28 -8.989 -4.679 0.827 1.00 0.00 C ATOM 67 O VAL A 28 -7.994 -4.506 0.152 1.00 0.00 O ATOM 68 CB VAL A 28 -10.678 -2.879 1.321 1.00 0.00 C ATOM 69 CG1 VAL A 28 -9.523 -1.876 1.311 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.945 -2.201 0.794 1.00 0.00 C ATOM 0 H VAL A 28 -12.158 -4.732 1.316 1.00 0.00 H new ATOM 0 HA VAL A 28 -10.248 -3.787 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.843 -3.227 2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.772 -1.029 1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.619 -2.358 1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.354 -1.526 0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -12.193 -1.350 1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.776 -1.856 -0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.770 -2.914 0.803 1.00 0.00 H new ATOM 80 N ILE A 29 -8.949 -5.389 1.923 1.00 0.00 N ATOM 81 CA ILE A 29 -7.666 -6.009 2.362 1.00 0.00 C ATOM 82 C ILE A 29 -7.206 -7.059 1.346 1.00 0.00 C ATOM 83 O ILE A 29 -6.030 -7.209 1.084 1.00 0.00 O ATOM 84 CB ILE A 29 -7.986 -6.666 3.704 1.00 0.00 C ATOM 85 CG1 ILE A 29 -8.403 -5.592 4.709 1.00 0.00 C ATOM 86 CG2 ILE A 29 -6.747 -7.395 4.225 1.00 0.00 C ATOM 87 CD1 ILE A 29 -8.882 -6.258 6.001 1.00 0.00 C ATOM 0 H ILE A 29 -9.748 -5.566 2.532 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.862 -5.278 2.445 1.00 0.00 H new ATOM 0 HB ILE A 29 -8.799 -7.380 3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.563 -4.930 4.919 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.198 -4.975 4.289 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.976 -7.863 5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.447 -8.160 3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.933 -6.682 4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.179 -5.492 6.717 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.734 -6.902 5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.074 -6.856 6.423 1.00 0.00 H new ATOM 99 N LEU A 30 -8.127 -7.786 0.777 1.00 0.00 N ATOM 100 CA LEU A 30 -7.745 -8.835 -0.213 1.00 0.00 C ATOM 101 C LEU A 30 -7.058 -8.200 -1.426 1.00 0.00 C ATOM 102 O LEU A 30 -6.063 -8.697 -1.917 1.00 0.00 O ATOM 103 CB LEU A 30 -9.067 -9.481 -0.624 1.00 0.00 C ATOM 104 CG LEU A 30 -8.834 -10.954 -0.956 1.00 0.00 C ATOM 105 CD1 LEU A 30 -7.618 -11.083 -1.875 1.00 0.00 C ATOM 106 CD2 LEU A 30 -8.579 -11.729 0.337 1.00 0.00 C ATOM 0 H LEU A 30 -9.128 -7.700 0.954 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.044 -9.559 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.795 -9.390 0.183 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.483 -8.964 -1.489 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.713 -11.359 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.451 -12.134 -2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.797 -10.527 -2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.738 -10.680 -1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.412 -12.781 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.699 -11.324 0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.444 -11.636 0.994 1.00 0.00 H new ATOM 118 N LEU A 31 -7.580 -7.109 -1.913 1.00 0.00 N ATOM 119 CA LEU A 31 -6.951 -6.440 -3.089 1.00 0.00 C ATOM 120 C LEU A 31 -5.541 -5.957 -2.737 1.00 0.00 C ATOM 121 O LEU A 31 -4.612 -6.115 -3.502 1.00 0.00 O ATOM 122 CB LEU A 31 -7.865 -5.256 -3.402 1.00 0.00 C ATOM 123 CG LEU A 31 -9.030 -5.730 -4.272 1.00 0.00 C ATOM 124 CD1 LEU A 31 -10.200 -6.142 -3.380 1.00 0.00 C ATOM 125 CD2 LEU A 31 -9.469 -4.592 -5.197 1.00 0.00 C ATOM 0 H LEU A 31 -8.415 -6.651 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.847 -7.112 -3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.242 -4.819 -2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.305 -4.476 -3.918 1.00 0.00 H new ATOM 0 HG LEU A 31 -8.713 -6.584 -4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.030 -6.480 -4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.887 -6.952 -2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.519 -5.289 -2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.299 -4.928 -5.818 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.786 -3.738 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.635 -4.299 -5.834 1.00 0.00 H new ATOM 137 N GLY A 32 -5.374 -5.371 -1.582 1.00 0.00 N ATOM 138 CA GLY A 32 -4.022 -4.885 -1.184 1.00 0.00 C ATOM 139 C GLY A 32 -3.075 -6.077 -1.040 1.00 0.00 C ATOM 140 O GLY A 32 -1.917 -6.011 -1.403 1.00 0.00 O ATOM 0 H GLY A 32 -6.113 -5.208 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.639 -4.190 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.082 -4.339 -0.243 1.00 0.00 H new ATOM 144 N VAL A 33 -3.558 -7.168 -0.512 1.00 0.00 N ATOM 145 CA VAL A 33 -2.686 -8.365 -0.331 1.00 0.00 C ATOM 146 C VAL A 33 -2.099 -8.803 -1.675 1.00 0.00 C ATOM 147 O VAL A 33 -0.925 -9.097 -1.786 1.00 0.00 O ATOM 148 CB VAL A 33 -3.617 -9.446 0.221 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.886 -10.790 0.238 1.00 0.00 C ATOM 150 CG2 VAL A 33 -4.037 -9.078 1.645 1.00 0.00 C ATOM 0 H VAL A 33 -4.521 -7.283 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.844 -8.167 0.333 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.501 -9.521 -0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.550 -11.560 0.631 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.585 -11.053 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.002 -10.715 0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.700 -9.848 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.152 -9.003 2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.558 -8.121 1.635 1.00 0.00 H new ATOM 160 N VAL A 34 -2.912 -8.857 -2.693 1.00 0.00 N ATOM 161 CA VAL A 34 -2.409 -9.260 -4.039 1.00 0.00 C ATOM 162 C VAL A 34 -1.301 -8.313 -4.508 1.00 0.00 C ATOM 163 O VAL A 34 -0.309 -8.736 -5.071 1.00 0.00 O ATOM 164 CB VAL A 34 -3.626 -9.158 -4.957 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.191 -9.360 -6.409 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.642 -10.236 -4.574 1.00 0.00 C ATOM 0 H VAL A 34 -3.908 -8.639 -2.652 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.979 -10.262 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.081 -8.173 -4.850 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.060 -9.287 -7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.466 -8.593 -6.682 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.736 -10.344 -6.519 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.511 -10.165 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.186 -11.220 -4.682 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.953 -10.092 -3.539 1.00 0.00 H new ATOM 176 N GLY A 35 -1.461 -7.037 -4.290 1.00 0.00 N ATOM 177 CA GLY A 35 -0.411 -6.073 -4.726 1.00 0.00 C ATOM 178 C GLY A 35 0.910 -6.384 -4.018 1.00 0.00 C ATOM 179 O GLY A 35 1.970 -6.326 -4.608 1.00 0.00 O ATOM 0 H GLY A 35 -2.271 -6.621 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.277 -6.132 -5.806 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.724 -5.054 -4.499 1.00 0.00 H new ATOM 183 N LEU A 36 0.858 -6.712 -2.755 1.00 0.00 N ATOM 184 CA LEU A 36 2.115 -7.026 -2.015 1.00 0.00 C ATOM 185 C LEU A 36 2.833 -8.220 -2.655 1.00 0.00 C ATOM 186 O LEU A 36 4.041 -8.230 -2.790 1.00 0.00 O ATOM 187 CB LEU A 36 1.662 -7.378 -0.597 1.00 0.00 C ATOM 188 CG LEU A 36 1.632 -6.112 0.260 1.00 0.00 C ATOM 189 CD1 LEU A 36 0.352 -5.329 -0.033 1.00 0.00 C ATOM 190 CD2 LEU A 36 1.664 -6.497 1.741 1.00 0.00 C ATOM 0 H LEU A 36 0.002 -6.776 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 36 2.816 -6.191 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.673 -7.835 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.340 -8.110 -0.159 1.00 0.00 H new ATOM 0 HG LEU A 36 2.499 -5.495 0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.330 -4.426 0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.327 -5.054 -1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.514 -5.947 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.643 -5.595 2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.797 -7.114 1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.575 -7.056 1.952 1.00 0.00 H new ATOM 202 N SER A 37 2.100 -9.225 -3.044 1.00 0.00 N ATOM 203 CA SER A 37 2.735 -10.419 -3.673 1.00 0.00 C ATOM 204 C SER A 37 3.506 -10.021 -4.939 1.00 0.00 C ATOM 205 O SER A 37 4.645 -10.399 -5.126 1.00 0.00 O ATOM 206 CB SER A 37 1.568 -11.341 -4.023 1.00 0.00 C ATOM 207 OG SER A 37 2.072 -12.601 -4.447 1.00 0.00 O ATOM 0 H SER A 37 1.085 -9.272 -2.954 1.00 0.00 H new ATOM 0 HA SER A 37 3.456 -10.898 -3.010 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.919 -11.469 -3.157 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.962 -10.895 -4.812 1.00 0.00 H new ATOM 0 HG SER A 37 1.324 -13.194 -4.670 1.00 0.00 H new ATOM 213 N ALA A 38 2.894 -9.266 -5.809 1.00 0.00 N ATOM 214 CA ALA A 38 3.610 -8.814 -7.038 1.00 0.00 C ATOM 215 C ALA A 38 4.914 -8.105 -6.664 1.00 0.00 C ATOM 216 O ALA A 38 5.901 -8.186 -7.368 1.00 0.00 O ATOM 217 CB ALA A 38 2.650 -7.843 -7.723 1.00 0.00 C ATOM 0 H ALA A 38 1.931 -8.942 -5.724 1.00 0.00 H new ATOM 0 HA ALA A 38 3.878 -9.648 -7.687 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.106 -7.465 -8.638 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.722 -8.360 -7.966 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.436 -7.010 -7.054 1.00 0.00 H new ATOM 223 N LEU A 39 4.924 -7.404 -5.564 1.00 0.00 N ATOM 224 CA LEU A 39 6.163 -6.689 -5.143 1.00 0.00 C ATOM 225 C LEU A 39 6.795 -7.378 -3.930 1.00 0.00 C ATOM 226 O LEU A 39 6.347 -7.221 -2.812 1.00 0.00 O ATOM 227 CB LEU A 39 5.695 -5.282 -4.776 1.00 0.00 C ATOM 228 CG LEU A 39 6.908 -4.419 -4.429 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.676 -4.077 -5.707 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.435 -3.127 -3.757 1.00 0.00 C ATOM 0 H LEU A 39 4.127 -7.295 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 39 6.920 -6.680 -5.927 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.147 -4.840 -5.608 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.010 -5.324 -3.929 1.00 0.00 H new ATOM 0 HG LEU A 39 7.562 -4.966 -3.750 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.541 -3.462 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.011 -4.996 -6.187 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.024 -3.529 -6.387 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.298 -2.509 -3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.782 -2.581 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.888 -3.370 -2.846 1.00 0.00 H new ATOM 242 N THR A 40 7.829 -8.145 -4.142 1.00 0.00 N ATOM 243 CA THR A 40 8.482 -8.852 -3.002 1.00 0.00 C ATOM 244 C THR A 40 10.007 -8.738 -3.097 1.00 0.00 C ATOM 245 O THR A 40 10.726 -9.659 -2.763 1.00 0.00 O ATOM 246 CB THR A 40 8.040 -10.310 -3.140 1.00 0.00 C ATOM 247 OG1 THR A 40 8.320 -10.767 -4.456 1.00 0.00 O ATOM 248 CG2 THR A 40 6.539 -10.416 -2.868 1.00 0.00 C ATOM 0 H THR A 40 8.251 -8.313 -5.055 1.00 0.00 H new ATOM 0 HA THR A 40 8.200 -8.427 -2.039 1.00 0.00 H new ATOM 0 HB THR A 40 8.582 -10.924 -2.421 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.039 -11.702 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.224 -11.455 -2.966 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.327 -10.066 -1.858 1.00 0.00 H new ATOM 0 HG23 THR A 40 5.995 -9.802 -3.586 1.00 0.00 H new ATOM 256 N GLY A 41 10.507 -7.622 -3.552 1.00 0.00 N ATOM 257 CA GLY A 41 11.985 -7.471 -3.680 1.00 0.00 C ATOM 258 C GLY A 41 12.392 -6.044 -3.304 1.00 0.00 C ATOM 259 O GLY A 41 11.655 -5.103 -3.519 1.00 0.00 O ATOM 0 H GLY A 41 9.959 -6.811 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.491 -8.187 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.296 -7.691 -4.701 1.00 0.00 H new ATOM 263 N TYR A 42 13.559 -5.877 -2.742 1.00 0.00 N ATOM 264 CA TYR A 42 14.014 -4.508 -2.360 1.00 0.00 C ATOM 265 C TYR A 42 14.270 -3.660 -3.611 1.00 0.00 C ATOM 266 O TYR A 42 14.196 -4.139 -4.725 1.00 0.00 O ATOM 267 CB TYR A 42 15.317 -4.726 -1.591 1.00 0.00 C ATOM 268 CG TYR A 42 16.436 -5.013 -2.566 1.00 0.00 C ATOM 269 CD1 TYR A 42 16.697 -6.330 -2.962 1.00 0.00 C ATOM 270 CD2 TYR A 42 17.211 -3.962 -3.072 1.00 0.00 C ATOM 271 CE1 TYR A 42 17.732 -6.596 -3.867 1.00 0.00 C ATOM 272 CE2 TYR A 42 18.247 -4.228 -3.975 1.00 0.00 C ATOM 273 CZ TYR A 42 18.508 -5.546 -4.372 1.00 0.00 C ATOM 274 OH TYR A 42 19.528 -5.808 -5.263 1.00 0.00 O ATOM 0 H TYR A 42 14.216 -6.628 -2.531 1.00 0.00 H new ATOM 0 HA TYR A 42 13.268 -3.979 -1.766 1.00 0.00 H new ATOM 0 HB2 TYR A 42 15.554 -3.842 -0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 42 15.206 -5.557 -0.894 1.00 0.00 H new ATOM 0 HD1 TYR A 42 16.101 -7.140 -2.570 1.00 0.00 H new ATOM 0 HD2 TYR A 42 17.009 -2.946 -2.766 1.00 0.00 H new ATOM 0 HE1 TYR A 42 17.932 -7.612 -4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 42 18.845 -3.418 -4.365 1.00 0.00 H new ATOM 0 HH TYR A 42 19.966 -4.968 -5.515 1.00 0.00 H new ATOM 284 N LEU A 43 14.576 -2.403 -3.431 1.00 0.00 N ATOM 285 CA LEU A 43 14.819 -1.516 -4.606 1.00 0.00 C ATOM 286 C LEU A 43 15.271 -0.132 -4.132 1.00 0.00 C ATOM 287 O LEU A 43 14.648 0.477 -3.284 1.00 0.00 O ATOM 288 CB LEU A 43 13.469 -1.421 -5.317 1.00 0.00 C ATOM 289 CG LEU A 43 13.620 -0.599 -6.598 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.387 -1.415 -7.642 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.236 -0.250 -7.145 1.00 0.00 C ATOM 0 H LEU A 43 14.668 -1.952 -2.521 1.00 0.00 H new ATOM 0 HA LEU A 43 15.599 -1.902 -5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.101 -2.419 -5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 43 12.733 -0.958 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 43 14.168 0.317 -6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.494 -0.829 -8.555 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.374 -1.666 -7.254 1.00 0.00 H new ATOM 0 HD13 LEU A 43 13.839 -2.331 -7.862 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.343 0.336 -8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 43 11.690 -1.167 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 43 11.687 0.331 -6.403 1.00 0.00 H new ATOM 303 N ASP A 44 16.349 0.372 -4.670 1.00 0.00 N ATOM 304 CA ASP A 44 16.827 1.723 -4.255 1.00 0.00 C ATOM 305 C ASP A 44 16.046 2.812 -4.998 1.00 0.00 C ATOM 306 O ASP A 44 15.884 2.763 -6.202 1.00 0.00 O ATOM 307 CB ASP A 44 18.303 1.758 -4.650 1.00 0.00 C ATOM 308 CG ASP A 44 18.938 3.054 -4.144 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.356 3.078 -2.997 1.00 0.00 O ATOM 310 OD2 ASP A 44 18.995 4.001 -4.910 1.00 0.00 O ATOM 0 H ASP A 44 16.919 -0.092 -5.378 1.00 0.00 H new ATOM 0 HA ASP A 44 16.685 1.902 -3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.823 0.898 -4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.402 1.691 -5.733 1.00 0.00 H new ATOM 315 N TYR A 45 15.563 3.796 -4.292 1.00 0.00 N ATOM 316 CA TYR A 45 14.780 4.878 -4.957 1.00 0.00 C ATOM 317 C TYR A 45 15.649 5.597 -5.993 1.00 0.00 C ATOM 318 O TYR A 45 16.823 5.825 -5.781 1.00 0.00 O ATOM 319 CB TYR A 45 14.389 5.833 -3.829 1.00 0.00 C ATOM 320 CG TYR A 45 15.578 6.689 -3.459 1.00 0.00 C ATOM 321 CD1 TYR A 45 16.504 6.231 -2.514 1.00 0.00 C ATOM 322 CD2 TYR A 45 15.752 7.941 -4.060 1.00 0.00 C ATOM 323 CE1 TYR A 45 17.605 7.024 -2.172 1.00 0.00 C ATOM 324 CE2 TYR A 45 16.852 8.735 -3.717 1.00 0.00 C ATOM 325 CZ TYR A 45 17.779 8.277 -2.772 1.00 0.00 C ATOM 326 OH TYR A 45 18.863 9.060 -2.433 1.00 0.00 O ATOM 0 H TYR A 45 15.676 3.899 -3.283 1.00 0.00 H new ATOM 0 HA TYR A 45 13.908 4.493 -5.486 1.00 0.00 H new ATOM 0 HB2 TYR A 45 13.557 6.463 -4.144 1.00 0.00 H new ATOM 0 HB3 TYR A 45 14.050 5.268 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 45 16.369 5.266 -2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.037 8.294 -4.789 1.00 0.00 H new ATOM 0 HE1 TYR A 45 18.321 6.669 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 45 16.986 9.701 -4.181 1.00 0.00 H new ATOM 0 HH TYR A 45 18.834 9.897 -2.942 1.00 0.00 H new ATOM 336 N VAL A 46 15.080 5.955 -7.111 1.00 0.00 N ATOM 337 CA VAL A 46 15.874 6.658 -8.159 1.00 0.00 C ATOM 338 C VAL A 46 15.545 8.152 -8.159 1.00 0.00 C ATOM 339 O VAL A 46 15.446 8.776 -7.120 1.00 0.00 O ATOM 340 CB VAL A 46 15.446 6.015 -9.478 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.666 4.503 -9.405 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.963 6.302 -9.725 1.00 0.00 C ATOM 0 H VAL A 46 14.101 5.792 -7.344 1.00 0.00 H new ATOM 0 HA VAL A 46 16.947 6.570 -7.992 1.00 0.00 H new ATOM 0 HB VAL A 46 16.039 6.429 -10.293 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.361 4.045 -10.346 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.721 4.297 -9.227 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.073 4.088 -8.590 1.00 0.00 H new ATOM 0 HG21 VAL A 46 13.656 5.844 -10.665 1.00 0.00 H new ATOM 0 HG22 VAL A 46 13.371 5.887 -8.909 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.805 7.379 -9.777 1.00 0.00 H new ATOM 352 N LEU A 47 15.376 8.733 -9.315 1.00 0.00 N ATOM 353 CA LEU A 47 15.055 10.187 -9.380 1.00 0.00 C ATOM 354 C LEU A 47 13.712 10.464 -8.700 1.00 0.00 C ATOM 355 O LEU A 47 13.518 11.492 -8.082 1.00 0.00 O ATOM 356 CB LEU A 47 14.971 10.510 -10.872 1.00 0.00 C ATOM 357 CG LEU A 47 14.877 12.024 -11.064 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.420 12.395 -12.445 1.00 0.00 C ATOM 359 CD2 LEU A 47 13.413 12.460 -10.961 1.00 0.00 C ATOM 0 H LEU A 47 15.446 8.264 -10.218 1.00 0.00 H new ATOM 0 HA LEU A 47 15.803 10.795 -8.871 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.849 10.121 -11.389 1.00 0.00 H new ATOM 0 HB3 LEU A 47 14.101 10.023 -11.312 1.00 0.00 H new ATOM 0 HG LEU A 47 15.463 12.526 -10.294 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.354 13.474 -12.584 1.00 0.00 H new ATOM 0 HD12 LEU A 47 16.461 12.082 -12.523 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.832 11.893 -13.214 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.344 13.539 -11.098 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.829 11.959 -11.733 1.00 0.00 H new ATOM 0 HD23 LEU A 47 13.022 12.193 -9.979 1.00 0.00 H new ATOM 371 N LEU A 48 12.780 9.557 -8.814 1.00 0.00 N ATOM 372 CA LEU A 48 11.453 9.767 -8.169 1.00 0.00 C ATOM 373 C LEU A 48 11.040 8.530 -7.366 1.00 0.00 C ATOM 374 O LEU A 48 10.696 7.511 -7.933 1.00 0.00 O ATOM 375 CB LEU A 48 10.484 9.995 -9.330 1.00 0.00 C ATOM 376 CG LEU A 48 9.480 11.085 -8.953 1.00 0.00 C ATOM 377 CD1 LEU A 48 10.201 12.430 -8.850 1.00 0.00 C ATOM 378 CD2 LEU A 48 8.394 11.172 -10.029 1.00 0.00 C ATOM 0 H LEU A 48 12.880 8.680 -9.326 1.00 0.00 H new ATOM 0 HA LEU A 48 11.466 10.604 -7.470 1.00 0.00 H new ATOM 0 HB2 LEU A 48 11.034 10.287 -10.224 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.959 9.069 -9.566 1.00 0.00 H new ATOM 0 HG LEU A 48 9.024 10.842 -7.993 1.00 0.00 H new ATOM 0 HD11 LEU A 48 9.485 13.207 -8.581 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.976 12.370 -8.085 1.00 0.00 H new ATOM 0 HD13 LEU A 48 10.657 12.673 -9.810 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.678 11.949 -9.761 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.851 11.415 -10.988 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.879 10.214 -10.105 1.00 0.00 H new ATOM 390 N PRO A 49 11.081 8.664 -6.069 1.00 0.00 N ATOM 391 CA PRO A 49 10.720 7.535 -5.175 1.00 0.00 C ATOM 392 C PRO A 49 9.212 7.276 -5.236 1.00 0.00 C ATOM 393 O PRO A 49 8.512 7.394 -4.250 1.00 0.00 O ATOM 394 CB PRO A 49 11.139 8.026 -3.793 1.00 0.00 C ATOM 395 CG PRO A 49 11.104 9.518 -3.890 1.00 0.00 C ATOM 396 CD PRO A 49 11.459 9.866 -5.312 1.00 0.00 C ATOM 0 HA PRO A 49 11.201 6.595 -5.447 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.459 7.664 -3.022 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.136 7.670 -3.532 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.116 9.900 -3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.811 9.968 -3.193 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.914 10.745 -5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.521 10.088 -5.417 1.00 0.00 H new ATOM 404 N ALA A 50 8.708 6.921 -6.388 1.00 0.00 N ATOM 405 CA ALA A 50 7.246 6.644 -6.510 1.00 0.00 C ATOM 406 C ALA A 50 6.865 5.431 -5.656 1.00 0.00 C ATOM 407 O ALA A 50 5.764 5.338 -5.151 1.00 0.00 O ATOM 408 CB ALA A 50 7.023 6.344 -7.993 1.00 0.00 C ATOM 0 H ALA A 50 9.244 6.811 -7.249 1.00 0.00 H new ATOM 0 HA ALA A 50 6.637 7.480 -6.166 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.969 6.129 -8.166 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.320 7.208 -8.588 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.622 5.481 -8.284 1.00 0.00 H new ATOM 414 N LEU A 51 7.768 4.501 -5.494 1.00 0.00 N ATOM 415 CA LEU A 51 7.454 3.286 -4.685 1.00 0.00 C ATOM 416 C LEU A 51 7.218 3.669 -3.221 1.00 0.00 C ATOM 417 O LEU A 51 6.230 3.294 -2.621 1.00 0.00 O ATOM 418 CB LEU A 51 8.691 2.395 -4.814 1.00 0.00 C ATOM 419 CG LEU A 51 8.445 1.065 -4.097 1.00 0.00 C ATOM 420 CD1 LEU A 51 7.434 0.233 -4.889 1.00 0.00 C ATOM 421 CD2 LEU A 51 9.761 0.292 -3.987 1.00 0.00 C ATOM 0 H LEU A 51 8.709 4.529 -5.886 1.00 0.00 H new ATOM 0 HA LEU A 51 6.550 2.783 -5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.915 2.216 -5.866 1.00 0.00 H new ATOM 0 HB3 LEU A 51 9.558 2.896 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 51 8.052 1.262 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.261 -0.713 -4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.495 0.780 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.826 0.038 -5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.585 -0.655 -3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.154 0.099 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 51 10.483 0.881 -3.421 1.00 0.00 H new ATOM 433 N ALA A 52 8.120 4.412 -2.640 1.00 0.00 N ATOM 434 CA ALA A 52 7.936 4.840 -1.223 1.00 0.00 C ATOM 435 C ALA A 52 6.605 5.579 -1.059 1.00 0.00 C ATOM 436 O ALA A 52 5.873 5.358 -0.114 1.00 0.00 O ATOM 437 CB ALA A 52 9.108 5.778 -0.941 1.00 0.00 C ATOM 0 H ALA A 52 8.977 4.741 -3.085 1.00 0.00 H new ATOM 0 HA ALA A 52 7.914 3.994 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.046 6.139 0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.046 5.241 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.069 6.625 -1.626 1.00 0.00 H new ATOM 443 N ILE A 53 6.287 6.457 -1.971 1.00 0.00 N ATOM 444 CA ILE A 53 4.992 7.191 -1.881 1.00 0.00 C ATOM 445 C ILE A 53 3.818 6.221 -2.050 1.00 0.00 C ATOM 446 O ILE A 53 2.847 6.276 -1.324 1.00 0.00 O ATOM 447 CB ILE A 53 5.026 8.196 -3.034 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.189 9.169 -2.826 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.710 8.975 -3.072 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.325 10.074 -4.051 1.00 0.00 C ATOM 0 H ILE A 53 6.868 6.698 -2.774 1.00 0.00 H new ATOM 0 HA ILE A 53 4.862 7.680 -0.916 1.00 0.00 H new ATOM 0 HB ILE A 53 5.160 7.664 -3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.018 9.771 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 53 7.115 8.616 -2.665 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.735 9.691 -3.894 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.881 8.282 -3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.575 9.508 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.153 10.766 -3.902 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.516 9.465 -4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.402 10.637 -4.192 1.00 0.00 H new ATOM 462 N PHE A 54 3.901 5.337 -3.006 1.00 0.00 N ATOM 463 CA PHE A 54 2.796 4.357 -3.215 1.00 0.00 C ATOM 464 C PHE A 54 2.510 3.587 -1.921 1.00 0.00 C ATOM 465 O PHE A 54 1.371 3.411 -1.534 1.00 0.00 O ATOM 466 CB PHE A 54 3.312 3.411 -4.300 1.00 0.00 C ATOM 467 CG PHE A 54 2.214 2.456 -4.704 1.00 0.00 C ATOM 468 CD1 PHE A 54 1.268 2.841 -5.661 1.00 0.00 C ATOM 469 CD2 PHE A 54 2.144 1.185 -4.121 1.00 0.00 C ATOM 470 CE1 PHE A 54 0.252 1.954 -6.036 1.00 0.00 C ATOM 471 CE2 PHE A 54 1.127 0.298 -4.496 1.00 0.00 C ATOM 472 CZ PHE A 54 0.181 0.683 -5.453 1.00 0.00 C ATOM 0 H PHE A 54 4.686 5.250 -3.652 1.00 0.00 H new ATOM 0 HA PHE A 54 1.863 4.842 -3.502 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.647 3.983 -5.165 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.174 2.855 -3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.322 3.822 -6.110 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.874 0.889 -3.382 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.477 2.250 -6.775 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.073 -0.683 -4.047 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.604 -0.000 -5.742 1.00 0.00 H new ATOM 482 N ILE A 55 3.530 3.126 -1.251 1.00 0.00 N ATOM 483 CA ILE A 55 3.313 2.388 0.027 1.00 0.00 C ATOM 484 C ILE A 55 2.679 3.309 1.075 1.00 0.00 C ATOM 485 O ILE A 55 1.752 2.935 1.766 1.00 0.00 O ATOM 486 CB ILE A 55 4.707 1.951 0.478 1.00 0.00 C ATOM 487 CG1 ILE A 55 5.312 1.013 -0.569 1.00 0.00 C ATOM 488 CG2 ILE A 55 4.604 1.221 1.817 1.00 0.00 C ATOM 489 CD1 ILE A 55 4.369 -0.170 -0.797 1.00 0.00 C ATOM 0 H ILE A 55 4.505 3.228 -1.533 1.00 0.00 H new ATOM 0 HA ILE A 55 2.640 1.540 -0.101 1.00 0.00 H new ATOM 0 HB ILE A 55 5.344 2.829 0.590 1.00 0.00 H new ATOM 0 HG12 ILE A 55 5.473 1.549 -1.504 1.00 0.00 H new ATOM 0 HG13 ILE A 55 6.286 0.656 -0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 55 5.598 0.909 2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 55 4.174 1.889 2.563 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.967 0.344 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 55 4.798 -0.839 -1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 55 4.231 -0.711 0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 55 3.405 0.196 -1.150 1.00 0.00 H new ATOM 501 N GLY A 56 3.176 4.509 1.200 1.00 0.00 N ATOM 502 CA GLY A 56 2.592 5.461 2.187 1.00 0.00 C ATOM 503 C GLY A 56 1.091 5.619 1.935 1.00 0.00 C ATOM 504 O GLY A 56 0.286 5.503 2.838 1.00 0.00 O ATOM 0 H GLY A 56 3.962 4.872 0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.763 5.098 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.087 6.429 2.108 1.00 0.00 H new ATOM 508 N LEU A 57 0.706 5.887 0.718 1.00 0.00 N ATOM 509 CA LEU A 57 -0.748 5.987 0.404 1.00 0.00 C ATOM 510 C LEU A 57 -1.439 4.640 0.634 1.00 0.00 C ATOM 511 O LEU A 57 -2.554 4.577 1.114 1.00 0.00 O ATOM 512 CB LEU A 57 -0.810 6.375 -1.074 1.00 0.00 C ATOM 513 CG LEU A 57 -2.252 6.712 -1.456 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.252 7.657 -2.659 1.00 0.00 C ATOM 515 CD2 LEU A 57 -2.996 5.425 -1.820 1.00 0.00 C ATOM 0 H LEU A 57 1.333 6.041 -0.071 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.255 6.714 1.039 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.163 7.232 -1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.442 5.556 -1.691 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.749 7.194 -0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.279 7.898 -2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.720 8.573 -2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.756 7.174 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.024 5.664 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.500 4.944 -2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.995 4.750 -0.964 1.00 0.00 H new ATOM 527 N THR A 58 -0.787 3.563 0.293 1.00 0.00 N ATOM 528 CA THR A 58 -1.404 2.219 0.493 1.00 0.00 C ATOM 529 C THR A 58 -1.606 1.938 1.984 1.00 0.00 C ATOM 530 O THR A 58 -2.672 1.544 2.413 1.00 0.00 O ATOM 531 CB THR A 58 -0.397 1.232 -0.099 1.00 0.00 C ATOM 532 OG1 THR A 58 -0.215 1.513 -1.480 1.00 0.00 O ATOM 533 CG2 THR A 58 -0.921 -0.195 0.069 1.00 0.00 C ATOM 0 H THR A 58 0.147 3.554 -0.116 1.00 0.00 H new ATOM 0 HA THR A 58 -2.384 2.144 0.021 1.00 0.00 H new ATOM 0 HB THR A 58 0.557 1.330 0.420 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.645 1.964 -1.612 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.203 -0.898 -0.353 1.00 0.00 H new ATOM 0 HG22 THR A 58 -1.059 -0.409 1.129 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.875 -0.296 -0.449 1.00 0.00 H new ATOM 541 N ILE A 59 -0.585 2.125 2.775 1.00 0.00 N ATOM 542 CA ILE A 59 -0.722 1.901 4.244 1.00 0.00 C ATOM 543 C ILE A 59 -1.652 2.943 4.875 1.00 0.00 C ATOM 544 O ILE A 59 -2.495 2.618 5.688 1.00 0.00 O ATOM 545 CB ILE A 59 0.699 2.031 4.794 1.00 0.00 C ATOM 546 CG1 ILE A 59 1.588 0.967 4.148 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.683 1.824 6.310 1.00 0.00 C ATOM 548 CD1 ILE A 59 0.980 -0.417 4.387 1.00 0.00 C ATOM 0 H ILE A 59 0.340 2.424 2.467 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.162 0.930 4.470 1.00 0.00 H new ATOM 0 HB ILE A 59 1.088 3.024 4.568 1.00 0.00 H new ATOM 0 HG12 ILE A 59 1.681 1.156 3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 59 2.593 1.013 4.568 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.696 1.917 6.701 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.045 2.577 6.773 1.00 0.00 H new ATOM 0 HG23 ILE A 59 0.296 0.831 6.538 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.612 -1.177 3.927 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.910 -0.603 5.459 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.016 -0.458 3.946 1.00 0.00 H new ATOM 560 N TYR A 60 -1.517 4.188 4.509 1.00 0.00 N ATOM 561 CA TYR A 60 -2.415 5.230 5.091 1.00 0.00 C ATOM 562 C TYR A 60 -3.877 4.892 4.774 1.00 0.00 C ATOM 563 O TYR A 60 -4.735 4.915 5.636 1.00 0.00 O ATOM 564 CB TYR A 60 -2.020 6.541 4.402 1.00 0.00 C ATOM 565 CG TYR A 60 -2.753 7.701 5.034 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.708 7.890 6.421 1.00 0.00 C ATOM 567 CD2 TYR A 60 -3.485 8.583 4.231 1.00 0.00 C ATOM 568 CE1 TYR A 60 -3.394 8.963 7.004 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.172 9.655 4.814 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.127 9.844 6.199 1.00 0.00 C ATOM 571 OH TYR A 60 -4.805 10.899 6.772 1.00 0.00 O ATOM 0 H TYR A 60 -0.829 4.529 3.837 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.317 5.295 6.175 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -0.944 6.693 4.483 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.255 6.488 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.144 7.208 7.041 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.520 8.437 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.358 9.111 8.073 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -4.737 10.336 4.194 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.261 11.413 6.073 1.00 0.00 H new ATOM 581 N ALA A 61 -4.167 4.588 3.538 1.00 0.00 N ATOM 582 CA ALA A 61 -5.562 4.219 3.162 1.00 0.00 C ATOM 583 C ALA A 61 -6.037 2.993 3.945 1.00 0.00 C ATOM 584 O ALA A 61 -7.174 2.917 4.367 1.00 0.00 O ATOM 585 CB ALA A 61 -5.495 3.901 1.668 1.00 0.00 C ATOM 0 H ALA A 61 -3.496 4.579 2.770 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.266 5.020 3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -6.486 3.619 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.150 4.780 1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.801 3.077 1.502 1.00 0.00 H new ATOM 591 N ILE A 62 -5.181 2.027 4.137 1.00 0.00 N ATOM 592 CA ILE A 62 -5.590 0.810 4.893 1.00 0.00 C ATOM 593 C ILE A 62 -5.936 1.160 6.343 1.00 0.00 C ATOM 594 O ILE A 62 -6.929 0.709 6.877 1.00 0.00 O ATOM 595 CB ILE A 62 -4.376 -0.113 4.838 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.212 -0.641 3.412 1.00 0.00 C ATOM 597 CG2 ILE A 62 -4.582 -1.286 5.796 1.00 0.00 C ATOM 598 CD1 ILE A 62 -2.801 -1.201 3.239 1.00 0.00 C ATOM 0 H ILE A 62 -4.217 2.028 3.803 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.480 0.346 4.468 1.00 0.00 H new ATOM 0 HB ILE A 62 -3.482 0.438 5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.951 -1.417 3.212 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.389 0.159 2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.715 -1.945 5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.705 -0.909 6.811 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.473 -1.842 5.505 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.681 -1.578 2.223 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.071 -0.412 3.421 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.642 -2.013 3.949 1.00 0.00 H new ATOM 610 N GLN A 63 -5.127 1.954 6.989 1.00 0.00 N ATOM 611 CA GLN A 63 -5.427 2.334 8.400 1.00 0.00 C ATOM 612 C GLN A 63 -6.760 3.081 8.475 1.00 0.00 C ATOM 613 O GLN A 63 -7.552 2.868 9.371 1.00 0.00 O ATOM 614 CB GLN A 63 -4.279 3.246 8.824 1.00 0.00 C ATOM 615 CG GLN A 63 -4.375 3.519 10.326 1.00 0.00 C ATOM 616 CD GLN A 63 -3.283 4.507 10.737 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.287 5.645 10.311 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.342 4.117 11.550 1.00 0.00 N ATOM 0 H GLN A 63 -4.273 2.356 6.603 1.00 0.00 H new ATOM 0 HA GLN A 63 -5.513 1.463 9.049 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -3.323 2.779 8.589 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.321 4.183 8.269 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.357 3.924 10.570 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.266 2.588 10.883 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.340 3.161 11.907 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -1.608 4.767 11.830 1.00 0.00 H new ATOM 627 N ARG A 64 -7.016 3.952 7.541 1.00 0.00 N ATOM 628 CA ARG A 64 -8.304 4.701 7.558 1.00 0.00 C ATOM 629 C ARG A 64 -9.472 3.741 7.317 1.00 0.00 C ATOM 630 O ARG A 64 -10.438 3.725 8.053 1.00 0.00 O ATOM 631 CB ARG A 64 -8.192 5.706 6.414 1.00 0.00 C ATOM 632 CG ARG A 64 -7.076 6.704 6.722 1.00 0.00 C ATOM 633 CD ARG A 64 -6.945 7.696 5.566 1.00 0.00 C ATOM 634 NE ARG A 64 -8.206 8.485 5.595 1.00 0.00 N ATOM 635 CZ ARG A 64 -8.874 8.688 4.493 1.00 0.00 C ATOM 636 NH1 ARG A 64 -9.835 7.873 4.153 1.00 0.00 N ATOM 637 NH2 ARG A 64 -8.582 9.707 3.732 1.00 0.00 N ATOM 0 H ARG A 64 -6.391 4.178 6.767 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.486 5.192 8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -7.983 5.187 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.138 6.231 6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -7.294 7.236 7.648 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.134 6.177 6.872 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -6.074 8.339 5.693 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.824 7.180 4.614 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.548 8.867 6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -10.064 7.077 4.749 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -10.357 8.032 3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.832 10.344 3.999 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.104 9.866 2.870 1.00 0.00 H new ATOM 651 N LYS A 65 -9.390 2.941 6.290 1.00 0.00 N ATOM 652 CA LYS A 65 -10.476 1.956 6.025 1.00 0.00 C ATOM 653 C LYS A 65 -10.666 1.042 7.238 1.00 0.00 C ATOM 654 O LYS A 65 -11.765 0.861 7.724 1.00 0.00 O ATOM 655 CB LYS A 65 -9.999 1.157 4.811 1.00 0.00 C ATOM 656 CG LYS A 65 -10.771 -0.162 4.738 1.00 0.00 C ATOM 657 CD LYS A 65 -9.988 -1.259 5.463 1.00 0.00 C ATOM 658 CE LYS A 65 -10.201 -2.594 4.745 1.00 0.00 C ATOM 659 NZ LYS A 65 -10.306 -3.605 5.834 1.00 0.00 N ATOM 0 H LYS A 65 -8.618 2.927 5.623 1.00 0.00 H new ATOM 0 HA LYS A 65 -11.437 2.436 5.840 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.154 1.733 3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -8.929 0.962 4.887 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -11.755 -0.044 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.931 -0.444 3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.927 -1.010 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.319 -1.334 6.499 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.105 -2.575 4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.370 -2.819 4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.700 -4.488 5.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.362 -3.790 6.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.930 -3.244 6.584 1.00 0.00 H new ATOM 673 N ARG A 66 -9.603 0.473 7.739 1.00 0.00 N ATOM 674 CA ARG A 66 -9.723 -0.401 8.942 1.00 0.00 C ATOM 675 C ARG A 66 -10.249 0.417 10.126 1.00 0.00 C ATOM 676 O ARG A 66 -11.002 -0.071 10.946 1.00 0.00 O ATOM 677 CB ARG A 66 -8.302 -0.897 9.217 1.00 0.00 C ATOM 678 CG ARG A 66 -7.874 -1.859 8.104 1.00 0.00 C ATOM 679 CD ARG A 66 -6.509 -2.465 8.444 1.00 0.00 C ATOM 680 NE ARG A 66 -6.143 -3.286 7.256 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.041 -3.986 7.259 1.00 0.00 C ATOM 682 NH1 ARG A 66 -3.950 -3.483 7.769 1.00 0.00 N ATOM 683 NH2 ARG A 66 -5.030 -5.191 6.756 1.00 0.00 N ATOM 0 H ARG A 66 -8.658 0.575 7.368 1.00 0.00 H new ATOM 0 HA ARG A 66 -10.416 -1.229 8.790 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -7.614 -0.053 9.268 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.261 -1.400 10.183 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -8.615 -2.650 7.988 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -7.821 -1.330 7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -5.768 -1.688 8.630 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.562 -3.077 9.345 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.754 -3.301 6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -3.958 -2.543 8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.089 -4.030 7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -5.883 -5.586 6.360 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.168 -5.737 6.759 1.00 0.00 H new ATOM 697 N GLN A 67 -9.863 1.662 10.215 1.00 0.00 N ATOM 698 CA GLN A 67 -10.338 2.515 11.343 1.00 0.00 C ATOM 699 C GLN A 67 -10.211 3.994 10.966 1.00 0.00 C ATOM 700 O GLN A 67 -9.226 4.415 10.395 1.00 0.00 O ATOM 701 CB GLN A 67 -9.414 2.179 12.514 1.00 0.00 C ATOM 702 CG GLN A 67 -9.888 2.919 13.767 1.00 0.00 C ATOM 703 CD GLN A 67 -8.879 2.707 14.898 1.00 0.00 C ATOM 704 OE1 GLN A 67 -7.720 3.045 14.765 1.00 0.00 O ATOM 705 NE2 GLN A 67 -9.274 2.158 16.014 1.00 0.00 N ATOM 0 H GLN A 67 -9.239 2.125 9.555 1.00 0.00 H new ATOM 0 HA GLN A 67 -11.384 2.334 11.589 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.412 1.104 12.693 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.389 2.464 12.276 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -9.995 3.983 13.555 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -10.870 2.554 14.068 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -10.247 1.874 16.126 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -8.610 2.013 16.774 1.00 0.00 H new ATOM 714 N ALA A 68 -11.203 4.783 11.275 1.00 0.00 N ATOM 715 CA ALA A 68 -11.135 6.231 10.926 1.00 0.00 C ATOM 716 C ALA A 68 -10.647 7.048 12.124 1.00 0.00 C ATOM 717 O ALA A 68 -11.058 6.828 13.246 1.00 0.00 O ATOM 718 CB ALA A 68 -12.569 6.615 10.565 1.00 0.00 C ATOM 0 H ALA A 68 -12.055 4.489 11.752 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.439 6.425 10.110 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.606 7.670 10.295 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -12.906 6.012 9.721 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.220 6.437 11.421 1.00 0.00 H new