USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 358 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 1 SER N :NH3+ 143:sc= 0.0411 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 170:sc= -0.532 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= 1.09 (180deg=0.592!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 1.24 (180deg=0.289!) USER MOD Single : A 31 SER OG : rot -94:sc= 1.29 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0232) USER MOD Single : A 38 HIS :FLIP no HE2:sc= 0.0685 F(o=-0.61,f=0.069) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 28.576 7.236 8.564 1.00 1.45 N ATOM 2 CA SER A 1 27.168 7.144 8.131 1.00 74.45 C ATOM 3 C SER A 1 27.097 6.968 6.618 1.00 42.32 C ATOM 4 O SER A 1 27.921 7.517 5.880 1.00 45.21 O ATOM 5 CB SER A 1 26.413 8.410 8.556 1.00 53.52 C ATOM 6 OG SER A 1 25.039 8.339 8.214 1.00 3.41 O ATOM 0 H1 SER A 1 28.656 7.922 9.342 1.00 1.45 H new ATOM 0 H2 SER A 1 28.901 6.303 8.890 1.00 1.45 H new ATOM 0 H3 SER A 1 29.165 7.548 7.766 1.00 1.45 H new ATOM 0 HA SER A 1 26.703 6.279 8.604 1.00 74.45 H new ATOM 0 HB2 SER A 1 26.514 8.550 9.632 1.00 53.52 H new ATOM 0 HB3 SER A 1 26.863 9.280 8.078 1.00 53.52 H new ATOM 0 HG SER A 1 24.588 9.160 8.500 1.00 3.41 H new ATOM 14 N SER A 2 26.131 6.190 6.155 1.00 2.11 N ATOM 15 CA SER A 2 25.935 5.991 4.731 1.00 4.43 C ATOM 16 C SER A 2 24.886 6.958 4.202 1.00 13.12 C ATOM 17 O SER A 2 23.727 6.931 4.623 1.00 13.24 O ATOM 18 CB SER A 2 25.513 4.548 4.442 1.00 51.03 C ATOM 19 OG SER A 2 25.244 4.353 3.060 1.00 24.42 O ATOM 0 H SER A 2 25.471 5.686 6.747 1.00 2.11 H new ATOM 0 HA SER A 2 26.880 6.185 4.224 1.00 4.43 H new ATOM 0 HB2 SER A 2 26.301 3.866 4.760 1.00 51.03 H new ATOM 0 HB3 SER A 2 24.625 4.303 5.025 1.00 51.03 H new ATOM 0 HG SER A 2 25.135 3.396 2.880 1.00 24.42 H new ATOM 25 N LEU A 3 25.289 7.813 3.274 1.00 60.44 N ATOM 26 CA LEU A 3 24.368 8.760 2.672 1.00 75.42 C ATOM 27 C LEU A 3 23.663 8.112 1.486 1.00 32.54 C ATOM 28 O LEU A 3 22.782 8.704 0.870 1.00 65.23 O ATOM 29 CB LEU A 3 25.097 10.055 2.266 1.00 62.14 C ATOM 30 CG LEU A 3 26.287 9.901 1.314 1.00 23.23 C ATOM 31 CD1 LEU A 3 25.826 9.778 -0.130 1.00 64.43 C ATOM 32 CD2 LEU A 3 27.240 11.076 1.463 1.00 33.14 C ATOM 0 H LEU A 3 26.245 7.869 2.923 1.00 60.44 H new ATOM 0 HA LEU A 3 23.612 9.038 3.407 1.00 75.42 H new ATOM 0 HB2 LEU A 3 24.372 10.723 1.800 1.00 62.14 H new ATOM 0 HB3 LEU A 3 25.447 10.548 3.173 1.00 62.14 H new ATOM 0 HG LEU A 3 26.812 8.983 1.580 1.00 23.23 H new ATOM 0 HD11 LEU A 3 26.694 9.670 -0.781 1.00 64.43 H new ATOM 0 HD12 LEU A 3 25.184 8.904 -0.234 1.00 64.43 H new ATOM 0 HD13 LEU A 3 25.270 10.672 -0.412 1.00 64.43 H new ATOM 0 HD21 LEU A 3 28.080 10.952 0.780 1.00 33.14 H new ATOM 0 HD22 LEU A 3 26.715 12.002 1.228 1.00 33.14 H new ATOM 0 HD23 LEU A 3 27.609 11.118 2.488 1.00 33.14 H new ATOM 44 N LEU A 4 24.058 6.884 1.175 1.00 25.54 N ATOM 45 CA LEU A 4 23.405 6.122 0.122 1.00 12.43 C ATOM 46 C LEU A 4 22.071 5.572 0.607 1.00 2.14 C ATOM 47 O LEU A 4 21.022 5.929 0.082 1.00 75.53 O ATOM 48 CB LEU A 4 24.295 4.972 -0.365 1.00 24.32 C ATOM 49 CG LEU A 4 25.234 5.305 -1.534 1.00 13.05 C ATOM 50 CD1 LEU A 4 24.442 5.804 -2.735 1.00 15.41 C ATOM 51 CD2 LEU A 4 26.278 6.328 -1.123 1.00 12.14 C ATOM 0 H LEU A 4 24.826 6.396 1.637 1.00 25.54 H new ATOM 0 HA LEU A 4 23.229 6.799 -0.714 1.00 12.43 H new ATOM 0 HB2 LEU A 4 24.898 4.624 0.473 1.00 24.32 H new ATOM 0 HB3 LEU A 4 23.654 4.142 -0.663 1.00 24.32 H new ATOM 0 HG LEU A 4 25.752 4.389 -1.818 1.00 13.05 H new ATOM 0 HD11 LEU A 4 25.126 6.034 -3.552 1.00 15.41 H new ATOM 0 HD12 LEU A 4 23.741 5.033 -3.055 1.00 15.41 H new ATOM 0 HD13 LEU A 4 23.891 6.703 -2.459 1.00 15.41 H new ATOM 0 HD21 LEU A 4 26.929 6.544 -1.970 1.00 12.14 H new ATOM 0 HD22 LEU A 4 25.783 7.245 -0.802 1.00 12.14 H new ATOM 0 HD23 LEU A 4 26.873 5.930 -0.301 1.00 12.14 H new ATOM 63 N GLU A 5 22.120 4.732 1.632 1.00 41.14 N ATOM 64 CA GLU A 5 20.926 4.060 2.129 1.00 74.53 C ATOM 65 C GLU A 5 20.009 5.017 2.889 1.00 12.13 C ATOM 66 O GLU A 5 18.789 4.951 2.756 1.00 74.24 O ATOM 67 CB GLU A 5 21.313 2.880 3.029 1.00 63.51 C ATOM 68 CG GLU A 5 22.230 3.259 4.182 1.00 61.33 C ATOM 69 CD GLU A 5 22.567 2.085 5.076 1.00 4.14 C ATOM 70 OE1 GLU A 5 23.364 1.221 4.655 1.00 40.13 O ATOM 71 OE2 GLU A 5 22.045 2.023 6.209 1.00 33.50 O ATOM 0 H GLU A 5 22.975 4.499 2.137 1.00 41.14 H new ATOM 0 HA GLU A 5 20.377 3.690 1.263 1.00 74.53 H new ATOM 0 HB2 GLU A 5 20.406 2.430 3.432 1.00 63.51 H new ATOM 0 HB3 GLU A 5 21.804 2.119 2.422 1.00 63.51 H new ATOM 0 HG2 GLU A 5 23.152 3.682 3.783 1.00 61.33 H new ATOM 0 HG3 GLU A 5 21.754 4.038 4.778 1.00 61.33 H new ATOM 78 N LYS A 6 20.597 5.908 3.679 1.00 41.14 N ATOM 79 CA LYS A 6 19.814 6.780 4.548 1.00 40.25 C ATOM 80 C LYS A 6 19.581 8.143 3.913 1.00 31.33 C ATOM 81 O LYS A 6 18.663 8.866 4.296 1.00 71.33 O ATOM 82 CB LYS A 6 20.518 6.942 5.894 1.00 61.54 C ATOM 83 CG LYS A 6 20.810 5.617 6.571 1.00 10.33 C ATOM 84 CD LYS A 6 21.494 5.810 7.911 1.00 62.21 C ATOM 85 CE LYS A 6 21.874 4.477 8.531 1.00 33.42 C ATOM 86 NZ LYS A 6 20.696 3.593 8.707 1.00 34.31 N ATOM 0 H LYS A 6 21.606 6.046 3.736 1.00 41.14 H new ATOM 0 HA LYS A 6 18.840 6.314 4.700 1.00 40.25 H new ATOM 0 HB2 LYS A 6 21.453 7.483 5.746 1.00 61.54 H new ATOM 0 HB3 LYS A 6 19.898 7.551 6.552 1.00 61.54 H new ATOM 0 HG2 LYS A 6 19.879 5.068 6.713 1.00 10.33 H new ATOM 0 HG3 LYS A 6 21.442 5.009 5.924 1.00 10.33 H new ATOM 0 HD2 LYS A 6 22.387 6.422 7.782 1.00 62.21 H new ATOM 0 HD3 LYS A 6 20.831 6.352 8.586 1.00 62.21 H new ATOM 0 HE2 LYS A 6 22.610 3.980 7.899 1.00 33.42 H new ATOM 0 HE3 LYS A 6 22.347 4.648 9.498 1.00 33.42 H new ATOM 0 HZ1 LYS A 6 20.912 2.863 9.416 1.00 34.31 H new ATOM 0 HZ2 LYS A 6 19.883 4.157 9.028 1.00 34.31 H new ATOM 0 HZ3 LYS A 6 20.465 3.138 7.801 1.00 34.31 H new ATOM 100 N GLY A 7 20.411 8.493 2.948 1.00 51.23 N ATOM 101 CA GLY A 7 20.272 9.771 2.291 1.00 31.21 C ATOM 102 C GLY A 7 19.563 9.654 0.964 1.00 75.32 C ATOM 103 O GLY A 7 18.386 9.975 0.854 1.00 2.54 O ATOM 0 H GLY A 7 21.179 7.915 2.607 1.00 51.23 H new ATOM 0 HA2 GLY A 7 19.719 10.452 2.938 1.00 31.21 H new ATOM 0 HA3 GLY A 7 21.259 10.208 2.137 1.00 31.21 H new ATOM 107 N LEU A 8 20.281 9.168 -0.038 1.00 11.21 N ATOM 108 CA LEU A 8 19.758 9.080 -1.396 1.00 63.22 C ATOM 109 C LEU A 8 18.556 8.139 -1.461 1.00 44.21 C ATOM 110 O LEU A 8 17.461 8.550 -1.837 1.00 10.01 O ATOM 111 CB LEU A 8 20.870 8.609 -2.350 1.00 74.33 C ATOM 112 CG LEU A 8 20.674 8.937 -3.840 1.00 43.43 C ATOM 113 CD1 LEU A 8 19.586 8.079 -4.469 1.00 43.41 C ATOM 114 CD2 LEU A 8 20.359 10.414 -4.017 1.00 24.31 C ATOM 0 H LEU A 8 21.236 8.825 0.065 1.00 11.21 H new ATOM 0 HA LEU A 8 19.420 10.069 -1.705 1.00 63.22 H new ATOM 0 HB2 LEU A 8 21.811 9.051 -2.023 1.00 74.33 H new ATOM 0 HB3 LEU A 8 20.973 7.529 -2.248 1.00 74.33 H new ATOM 0 HG LEU A 8 21.607 8.709 -4.355 1.00 43.43 H new ATOM 0 HD11 LEU A 8 19.479 8.341 -5.521 1.00 43.41 H new ATOM 0 HD12 LEU A 8 19.857 7.027 -4.383 1.00 43.41 H new ATOM 0 HD13 LEU A 8 18.642 8.253 -3.953 1.00 43.41 H new ATOM 0 HD21 LEU A 8 20.223 10.633 -5.076 1.00 24.31 H new ATOM 0 HD22 LEU A 8 19.445 10.659 -3.475 1.00 24.31 H new ATOM 0 HD23 LEU A 8 21.183 11.011 -3.626 1.00 24.31 H new ATOM 126 N ASP A 9 18.766 6.886 -1.081 1.00 32.35 N ATOM 127 CA ASP A 9 17.722 5.866 -1.164 1.00 23.33 C ATOM 128 C ASP A 9 16.514 6.256 -0.319 1.00 3.44 C ATOM 129 O ASP A 9 15.368 6.096 -0.744 1.00 74.13 O ATOM 130 CB ASP A 9 18.268 4.512 -0.708 1.00 45.21 C ATOM 131 CG ASP A 9 17.286 3.378 -0.929 1.00 22.43 C ATOM 132 OD1 ASP A 9 17.254 2.822 -2.047 1.00 2.13 O ATOM 133 OD2 ASP A 9 16.560 3.013 0.022 1.00 14.54 O ATOM 0 H ASP A 9 19.654 6.547 -0.710 1.00 32.35 H new ATOM 0 HA ASP A 9 17.403 5.788 -2.203 1.00 23.33 H new ATOM 0 HB2 ASP A 9 19.191 4.297 -1.247 1.00 45.21 H new ATOM 0 HB3 ASP A 9 18.522 4.566 0.351 1.00 45.21 H new ATOM 138 N GLY A 10 16.780 6.785 0.868 1.00 70.32 N ATOM 139 CA GLY A 10 15.717 7.245 1.739 1.00 72.44 C ATOM 140 C GLY A 10 14.950 8.408 1.138 1.00 4.13 C ATOM 141 O GLY A 10 13.728 8.493 1.274 1.00 4.43 O ATOM 0 H GLY A 10 17.720 6.904 1.245 1.00 70.32 H new ATOM 0 HA2 GLY A 10 15.030 6.422 1.938 1.00 72.44 H new ATOM 0 HA3 GLY A 10 16.139 7.546 2.698 1.00 72.44 H new ATOM 145 N ALA A 11 15.668 9.293 0.453 1.00 51.15 N ATOM 146 CA ALA A 11 15.063 10.450 -0.200 1.00 52.11 C ATOM 147 C ALA A 11 14.171 10.023 -1.361 1.00 61.43 C ATOM 148 O ALA A 11 13.270 10.759 -1.766 1.00 13.34 O ATOM 149 CB ALA A 11 16.142 11.404 -0.692 1.00 31.14 C ATOM 0 H ALA A 11 16.679 9.230 0.335 1.00 51.15 H new ATOM 0 HA ALA A 11 14.442 10.964 0.534 1.00 52.11 H new ATOM 0 HB1 ALA A 11 15.676 12.262 -1.177 1.00 31.14 H new ATOM 0 HB2 ALA A 11 16.739 11.745 0.154 1.00 31.14 H new ATOM 0 HB3 ALA A 11 16.785 10.889 -1.406 1.00 31.14 H new ATOM 155 N LYS A 12 14.433 8.839 -1.899 1.00 55.33 N ATOM 156 CA LYS A 12 13.629 8.308 -2.991 1.00 50.52 C ATOM 157 C LYS A 12 12.400 7.594 -2.440 1.00 74.31 C ATOM 158 O LYS A 12 11.443 7.350 -3.174 1.00 65.24 O ATOM 159 CB LYS A 12 14.440 7.328 -3.849 1.00 72.14 C ATOM 160 CG LYS A 12 15.811 7.844 -4.267 1.00 24.24 C ATOM 161 CD LYS A 12 15.728 9.161 -5.025 1.00 61.24 C ATOM 162 CE LYS A 12 15.073 8.996 -6.383 1.00 20.23 C ATOM 163 NZ LYS A 12 15.026 10.283 -7.119 1.00 43.13 N ATOM 0 H LYS A 12 15.194 8.230 -1.598 1.00 55.33 H new ATOM 0 HA LYS A 12 13.319 9.147 -3.615 1.00 50.52 H new ATOM 0 HB2 LYS A 12 14.569 6.399 -3.294 1.00 72.14 H new ATOM 0 HB3 LYS A 12 13.867 7.088 -4.745 1.00 72.14 H new ATOM 0 HG2 LYS A 12 16.432 7.976 -3.381 1.00 24.24 H new ATOM 0 HG3 LYS A 12 16.302 7.098 -4.892 1.00 24.24 H new ATOM 0 HD2 LYS A 12 15.163 9.883 -4.436 1.00 61.24 H new ATOM 0 HD3 LYS A 12 16.731 9.569 -5.153 1.00 61.24 H new ATOM 0 HE2 LYS A 12 15.625 8.260 -6.968 1.00 20.23 H new ATOM 0 HE3 LYS A 12 14.062 8.610 -6.257 1.00 20.23 H new ATOM 0 HZ1 LYS A 12 14.573 10.138 -8.044 1.00 43.13 H new ATOM 0 HZ2 LYS A 12 14.479 10.977 -6.570 1.00 43.13 H new ATOM 0 HZ3 LYS A 12 15.993 10.638 -7.260 1.00 43.13 H new ATOM 177 N LYS A 13 12.452 7.270 -1.137 1.00 21.02 N ATOM 178 CA LYS A 13 11.403 6.514 -0.427 1.00 41.42 C ATOM 179 C LYS A 13 10.843 5.361 -1.265 1.00 73.03 C ATOM 180 O LYS A 13 9.653 5.046 -1.200 1.00 41.20 O ATOM 181 CB LYS A 13 10.266 7.423 0.086 1.00 53.13 C ATOM 182 CG LYS A 13 9.625 8.338 -0.953 1.00 12.31 C ATOM 183 CD LYS A 13 10.218 9.741 -0.911 1.00 70.51 C ATOM 184 CE LYS A 13 9.946 10.417 0.424 1.00 63.43 C ATOM 185 NZ LYS A 13 10.476 11.805 0.469 1.00 23.42 N ATOM 0 H LYS A 13 13.235 7.529 -0.537 1.00 21.02 H new ATOM 0 HA LYS A 13 11.892 6.078 0.444 1.00 41.42 H new ATOM 0 HB2 LYS A 13 9.488 6.792 0.516 1.00 53.13 H new ATOM 0 HB3 LYS A 13 10.657 8.041 0.894 1.00 53.13 H new ATOM 0 HG2 LYS A 13 9.765 7.914 -1.947 1.00 12.31 H new ATOM 0 HG3 LYS A 13 8.551 8.392 -0.777 1.00 12.31 H new ATOM 0 HD2 LYS A 13 11.293 9.689 -1.082 1.00 70.51 H new ATOM 0 HD3 LYS A 13 9.796 10.341 -1.717 1.00 70.51 H new ATOM 0 HE2 LYS A 13 8.872 10.434 0.609 1.00 63.43 H new ATOM 0 HE3 LYS A 13 10.398 9.831 1.225 1.00 63.43 H new ATOM 0 HZ1 LYS A 13 10.268 12.226 1.397 1.00 23.42 H new ATOM 0 HZ2 LYS A 13 11.505 11.789 0.319 1.00 23.42 H new ATOM 0 HZ3 LYS A 13 10.027 12.373 -0.278 1.00 23.42 H new ATOM 199 N ALA A 14 11.723 4.706 -2.012 1.00 74.23 N ATOM 200 CA ALA A 14 11.328 3.583 -2.844 1.00 23.22 C ATOM 201 C ALA A 14 11.020 2.367 -1.980 1.00 11.53 C ATOM 202 O ALA A 14 10.001 1.702 -2.161 1.00 54.24 O ATOM 203 CB ALA A 14 12.424 3.257 -3.846 1.00 33.45 C ATOM 0 H ALA A 14 12.716 4.936 -2.057 1.00 74.23 H new ATOM 0 HA ALA A 14 10.427 3.856 -3.392 1.00 23.22 H new ATOM 0 HB1 ALA A 14 12.114 2.413 -4.463 1.00 33.45 H new ATOM 0 HB2 ALA A 14 12.605 4.124 -4.482 1.00 33.45 H new ATOM 0 HB3 ALA A 14 13.339 3.000 -3.313 1.00 33.45 H new ATOM 209 N VAL A 15 11.903 2.089 -1.034 1.00 25.23 N ATOM 210 CA VAL A 15 11.713 0.974 -0.120 1.00 21.12 C ATOM 211 C VAL A 15 11.627 1.473 1.319 1.00 34.54 C ATOM 212 O VAL A 15 11.141 0.771 2.208 1.00 32.43 O ATOM 213 CB VAL A 15 12.846 -0.070 -0.239 1.00 70.40 C ATOM 214 CG1 VAL A 15 12.925 -0.616 -1.656 1.00 15.24 C ATOM 215 CG2 VAL A 15 14.180 0.522 0.183 1.00 64.25 C ATOM 0 H VAL A 15 12.759 2.621 -0.879 1.00 25.23 H new ATOM 0 HA VAL A 15 10.777 0.489 -0.396 1.00 21.12 H new ATOM 0 HB VAL A 15 12.616 -0.895 0.435 1.00 70.40 H new ATOM 0 HG11 VAL A 15 13.729 -1.349 -1.719 1.00 15.24 H new ATOM 0 HG12 VAL A 15 11.979 -1.091 -1.916 1.00 15.24 H new ATOM 0 HG13 VAL A 15 13.124 0.201 -2.350 1.00 15.24 H new ATOM 0 HG21 VAL A 15 14.960 -0.234 0.089 1.00 64.25 H new ATOM 0 HG22 VAL A 15 14.420 1.371 -0.457 1.00 64.25 H new ATOM 0 HG23 VAL A 15 14.119 0.854 1.219 1.00 64.25 H new ATOM 225 N GLY A 16 12.099 2.694 1.538 1.00 1.32 N ATOM 226 CA GLY A 16 12.069 3.280 2.863 1.00 53.14 C ATOM 227 C GLY A 16 10.811 4.090 3.110 1.00 45.12 C ATOM 228 O GLY A 16 10.876 5.205 3.624 1.00 54.22 O ATOM 0 H GLY A 16 12.504 3.291 0.817 1.00 1.32 H new ATOM 0 HA2 GLY A 16 12.140 2.488 3.609 1.00 53.14 H new ATOM 0 HA3 GLY A 16 12.941 3.920 2.994 1.00 53.14 H new ATOM 232 N GLY A 17 9.667 3.528 2.746 1.00 4.40 N ATOM 233 CA GLY A 17 8.402 4.208 2.961 1.00 4.14 C ATOM 234 C GLY A 17 7.711 3.733 4.222 1.00 14.21 C ATOM 235 O GLY A 17 6.500 3.891 4.378 1.00 70.13 O ATOM 0 H GLY A 17 9.590 2.612 2.305 1.00 4.40 H new ATOM 0 HA2 GLY A 17 8.574 5.282 3.024 1.00 4.14 H new ATOM 0 HA3 GLY A 17 7.749 4.040 2.104 1.00 4.14 H new ATOM 239 N LEU A 18 8.495 3.147 5.116 1.00 64.31 N ATOM 240 CA LEU A 18 7.997 2.620 6.375 1.00 21.15 C ATOM 241 C LEU A 18 9.127 2.611 7.401 1.00 3.24 C ATOM 242 O LEU A 18 10.130 3.302 7.209 1.00 44.55 O ATOM 243 CB LEU A 18 7.406 1.212 6.171 1.00 54.13 C ATOM 244 CG LEU A 18 8.186 0.273 5.231 1.00 53.23 C ATOM 245 CD1 LEU A 18 9.465 -0.232 5.883 1.00 25.54 C ATOM 246 CD2 LEU A 18 7.309 -0.895 4.808 1.00 71.53 C ATOM 0 H LEU A 18 9.499 3.024 4.986 1.00 64.31 H new ATOM 0 HA LEU A 18 7.196 3.258 6.749 1.00 21.15 H new ATOM 0 HB2 LEU A 18 7.325 0.730 7.146 1.00 54.13 H new ATOM 0 HB3 LEU A 18 6.393 1.319 5.784 1.00 54.13 H new ATOM 0 HG LEU A 18 8.468 0.844 4.346 1.00 53.23 H new ATOM 0 HD11 LEU A 18 9.990 -0.892 5.192 1.00 25.54 H new ATOM 0 HD12 LEU A 18 10.105 0.614 6.133 1.00 25.54 H new ATOM 0 HD13 LEU A 18 9.218 -0.781 6.792 1.00 25.54 H new ATOM 0 HD21 LEU A 18 7.872 -1.551 4.144 1.00 71.53 H new ATOM 0 HD22 LEU A 18 6.996 -1.453 5.690 1.00 71.53 H new ATOM 0 HD23 LEU A 18 6.429 -0.519 4.286 1.00 71.53 H new ATOM 258 N GLY A 19 8.963 1.850 8.479 1.00 64.22 N ATOM 259 CA GLY A 19 10.018 1.721 9.468 1.00 60.23 C ATOM 260 C GLY A 19 11.227 0.992 8.911 1.00 13.31 C ATOM 261 O GLY A 19 11.404 -0.208 9.126 1.00 22.31 O ATOM 0 H GLY A 19 8.117 1.319 8.685 1.00 64.22 H new ATOM 0 HA2 GLY A 19 10.317 2.711 9.812 1.00 60.23 H new ATOM 0 HA3 GLY A 19 9.638 1.184 10.337 1.00 60.23 H new ATOM 265 N LYS A 20 12.049 1.722 8.178 1.00 52.33 N ATOM 266 CA LYS A 20 13.197 1.151 7.502 1.00 73.41 C ATOM 267 C LYS A 20 14.453 1.936 7.875 1.00 2.41 C ATOM 268 O LYS A 20 14.365 3.051 8.389 1.00 43.24 O ATOM 269 CB LYS A 20 12.949 1.176 5.987 1.00 34.20 C ATOM 270 CG LYS A 20 13.895 0.316 5.157 1.00 22.31 C ATOM 271 CD LYS A 20 13.710 -1.181 5.401 1.00 2.42 C ATOM 272 CE LYS A 20 14.454 -1.663 6.639 1.00 41.24 C ATOM 273 NZ LYS A 20 14.384 -3.139 6.795 1.00 55.44 N ATOM 0 H LYS A 20 11.938 2.726 8.036 1.00 52.33 H new ATOM 0 HA LYS A 20 13.344 0.116 7.811 1.00 73.41 H new ATOM 0 HB2 LYS A 20 11.927 0.849 5.798 1.00 34.20 H new ATOM 0 HB3 LYS A 20 13.023 2.207 5.640 1.00 34.20 H new ATOM 0 HG2 LYS A 20 13.737 0.528 4.100 1.00 22.31 H new ATOM 0 HG3 LYS A 20 14.924 0.592 5.387 1.00 22.31 H new ATOM 0 HD2 LYS A 20 12.648 -1.400 5.510 1.00 2.42 H new ATOM 0 HD3 LYS A 20 14.062 -1.735 4.530 1.00 2.42 H new ATOM 0 HE2 LYS A 20 15.498 -1.355 6.577 1.00 41.24 H new ATOM 0 HE3 LYS A 20 14.033 -1.185 7.523 1.00 41.24 H new ATOM 0 HZ1 LYS A 20 14.904 -3.423 7.650 1.00 55.44 H new ATOM 0 HZ2 LYS A 20 13.390 -3.432 6.881 1.00 55.44 H new ATOM 0 HZ3 LYS A 20 14.810 -3.597 5.964 1.00 55.44 H new ATOM 287 N LEU A 21 15.617 1.369 7.594 1.00 12.41 N ATOM 288 CA LEU A 21 16.877 1.927 8.064 1.00 21.35 C ATOM 289 C LEU A 21 17.426 2.976 7.105 1.00 34.41 C ATOM 290 O LEU A 21 18.635 3.190 7.020 1.00 31.44 O ATOM 291 CB LEU A 21 17.888 0.805 8.280 1.00 64.35 C ATOM 292 CG LEU A 21 17.484 -0.226 9.339 1.00 31.25 C ATOM 293 CD1 LEU A 21 18.561 -1.287 9.491 1.00 0.54 C ATOM 294 CD2 LEU A 21 17.217 0.455 10.674 1.00 44.03 C ATOM 0 H LEU A 21 15.715 0.518 7.040 1.00 12.41 H new ATOM 0 HA LEU A 21 16.693 2.431 9.013 1.00 21.35 H new ATOM 0 HB2 LEU A 21 18.046 0.290 7.333 1.00 64.35 H new ATOM 0 HB3 LEU A 21 18.843 1.245 8.567 1.00 64.35 H new ATOM 0 HG LEU A 21 16.566 -0.712 9.010 1.00 31.25 H new ATOM 0 HD11 LEU A 21 18.255 -2.010 10.247 1.00 0.54 H new ATOM 0 HD12 LEU A 21 18.706 -1.797 8.539 1.00 0.54 H new ATOM 0 HD13 LEU A 21 19.495 -0.816 9.796 1.00 0.54 H new ATOM 0 HD21 LEU A 21 16.931 -0.293 11.413 1.00 44.03 H new ATOM 0 HD22 LEU A 21 18.119 0.969 11.007 1.00 44.03 H new ATOM 0 HD23 LEU A 21 16.409 1.178 10.559 1.00 44.03 H new ATOM 306 N GLY A 22 16.528 3.633 6.391 1.00 13.42 N ATOM 307 CA GLY A 22 16.909 4.778 5.593 1.00 30.41 C ATOM 308 C GLY A 22 16.356 6.050 6.194 1.00 12.31 C ATOM 309 O GLY A 22 16.584 7.148 5.693 1.00 45.31 O ATOM 0 H GLY A 22 15.538 3.393 6.349 1.00 13.42 H new ATOM 0 HA2 GLY A 22 17.995 4.840 5.531 1.00 30.41 H new ATOM 0 HA3 GLY A 22 16.538 4.659 4.575 1.00 30.41 H new ATOM 313 N LYS A 23 15.630 5.885 7.292 1.00 20.24 N ATOM 314 CA LYS A 23 14.950 6.990 7.952 1.00 24.31 C ATOM 315 C LYS A 23 15.653 7.388 9.243 1.00 24.31 C ATOM 316 O LYS A 23 15.574 8.540 9.672 1.00 33.30 O ATOM 317 CB LYS A 23 13.505 6.588 8.256 1.00 54.33 C ATOM 318 CG LYS A 23 12.586 6.643 7.047 1.00 32.30 C ATOM 319 CD LYS A 23 11.894 7.994 6.950 1.00 22.12 C ATOM 320 CE LYS A 23 10.947 8.200 8.124 1.00 21.33 C ATOM 321 NZ LYS A 23 10.292 9.531 8.101 1.00 0.50 N ATOM 0 H LYS A 23 15.497 4.983 7.749 1.00 20.24 H new ATOM 0 HA LYS A 23 14.967 7.849 7.282 1.00 24.31 H new ATOM 0 HB2 LYS A 23 13.497 5.576 8.661 1.00 54.33 H new ATOM 0 HB3 LYS A 23 13.110 7.245 9.031 1.00 54.33 H new ATOM 0 HG2 LYS A 23 13.161 6.459 6.140 1.00 32.30 H new ATOM 0 HG3 LYS A 23 11.839 5.852 7.117 1.00 32.30 H new ATOM 0 HD2 LYS A 23 12.639 8.789 6.934 1.00 22.12 H new ATOM 0 HD3 LYS A 23 11.339 8.058 6.014 1.00 22.12 H new ATOM 0 HE2 LYS A 23 10.183 7.423 8.111 1.00 21.33 H new ATOM 0 HE3 LYS A 23 11.500 8.087 9.056 1.00 21.33 H new ATOM 0 HZ1 LYS A 23 9.910 9.746 9.044 1.00 0.50 H new ATOM 0 HZ2 LYS A 23 10.989 10.256 7.836 1.00 0.50 H new ATOM 0 HZ3 LYS A 23 9.518 9.525 7.407 1.00 0.50 H new ATOM 335 N ASP A 24 16.387 6.445 9.828 1.00 60.43 N ATOM 336 CA ASP A 24 16.940 6.601 11.177 1.00 53.42 C ATOM 337 C ASP A 24 18.099 7.595 11.229 1.00 13.44 C ATOM 338 O ASP A 24 18.775 7.719 12.250 1.00 31.32 O ATOM 339 CB ASP A 24 17.405 5.245 11.713 1.00 73.10 C ATOM 340 CG ASP A 24 18.564 4.672 10.922 1.00 44.24 C ATOM 341 OD1 ASP A 24 18.392 4.412 9.716 1.00 22.22 O ATOM 342 OD2 ASP A 24 19.651 4.466 11.504 1.00 43.32 O ATOM 0 H ASP A 24 16.616 5.555 9.386 1.00 60.43 H new ATOM 0 HA ASP A 24 16.141 7.000 11.802 1.00 53.42 H new ATOM 0 HB2 ASP A 24 17.700 5.353 12.757 1.00 73.10 H new ATOM 0 HB3 ASP A 24 16.571 4.543 11.689 1.00 73.10 H new ATOM 347 N ALA A 25 18.328 8.309 10.143 1.00 23.10 N ATOM 348 CA ALA A 25 19.376 9.313 10.110 1.00 62.53 C ATOM 349 C ALA A 25 18.790 10.719 10.123 1.00 12.13 C ATOM 350 O ALA A 25 19.503 11.694 10.362 1.00 75.14 O ATOM 351 CB ALA A 25 20.259 9.118 8.888 1.00 54.02 C ATOM 0 H ALA A 25 17.804 8.213 9.273 1.00 23.10 H new ATOM 0 HA ALA A 25 19.986 9.193 11.006 1.00 62.53 H new ATOM 0 HB1 ALA A 25 21.040 9.879 8.878 1.00 54.02 H new ATOM 0 HB2 ALA A 25 20.716 8.129 8.924 1.00 54.02 H new ATOM 0 HB3 ALA A 25 19.655 9.206 7.985 1.00 54.02 H new ATOM 357 N VAL A 26 17.487 10.823 9.881 1.00 63.33 N ATOM 358 CA VAL A 26 16.836 12.127 9.761 1.00 30.11 C ATOM 359 C VAL A 26 15.580 12.216 10.639 1.00 43.52 C ATOM 360 O VAL A 26 15.037 13.301 10.857 1.00 71.24 O ATOM 361 CB VAL A 26 16.475 12.424 8.282 1.00 33.13 C ATOM 362 CG1 VAL A 26 15.424 11.453 7.770 1.00 63.32 C ATOM 363 CG2 VAL A 26 16.017 13.865 8.096 1.00 31.42 C ATOM 0 H VAL A 26 16.862 10.025 9.764 1.00 63.33 H new ATOM 0 HA VAL A 26 17.544 12.878 10.111 1.00 30.11 H new ATOM 0 HB VAL A 26 17.381 12.286 7.692 1.00 33.13 H new ATOM 0 HG11 VAL A 26 15.190 11.685 6.731 1.00 63.32 H new ATOM 0 HG12 VAL A 26 15.806 10.434 7.838 1.00 63.32 H new ATOM 0 HG13 VAL A 26 14.521 11.543 8.374 1.00 63.32 H new ATOM 0 HG21 VAL A 26 15.773 14.037 7.048 1.00 31.42 H new ATOM 0 HG22 VAL A 26 15.135 14.048 8.709 1.00 31.42 H new ATOM 0 HG23 VAL A 26 16.816 14.542 8.398 1.00 31.42 H new ATOM 373 N GLU A 27 15.148 11.081 11.184 1.00 52.41 N ATOM 374 CA GLU A 27 13.922 11.035 11.984 1.00 2.20 C ATOM 375 C GLU A 27 14.057 11.805 13.298 1.00 20.03 C ATOM 376 O GLU A 27 13.074 12.017 14.001 1.00 13.21 O ATOM 377 CB GLU A 27 13.478 9.583 12.239 1.00 3.40 C ATOM 378 CG GLU A 27 14.603 8.595 12.546 1.00 11.41 C ATOM 379 CD GLU A 27 15.290 8.828 13.875 1.00 63.14 C ATOM 380 OE1 GLU A 27 16.255 9.617 13.922 1.00 4.15 O ATOM 381 OE2 GLU A 27 14.876 8.205 14.877 1.00 23.12 O ATOM 0 H GLU A 27 15.624 10.184 11.088 1.00 52.41 H new ATOM 0 HA GLU A 27 13.146 11.532 11.401 1.00 2.20 H new ATOM 0 HB2 GLU A 27 12.776 9.577 13.073 1.00 3.40 H new ATOM 0 HB3 GLU A 27 12.936 9.228 11.363 1.00 3.40 H new ATOM 0 HG2 GLU A 27 14.197 7.584 12.533 1.00 11.41 H new ATOM 0 HG3 GLU A 27 15.347 8.650 11.751 1.00 11.41 H new ATOM 388 N ASP A 28 15.269 12.234 13.609 1.00 1.44 N ATOM 389 CA ASP A 28 15.523 13.028 14.805 1.00 34.14 C ATOM 390 C ASP A 28 14.997 14.450 14.634 1.00 0.33 C ATOM 391 O ASP A 28 14.654 15.121 15.607 1.00 71.12 O ATOM 392 CB ASP A 28 17.024 13.052 15.115 1.00 62.22 C ATOM 393 CG ASP A 28 17.366 13.928 16.303 1.00 11.33 C ATOM 394 OD1 ASP A 28 17.043 13.543 17.447 1.00 63.24 O ATOM 395 OD2 ASP A 28 17.965 15.003 16.096 1.00 61.34 O ATOM 0 H ASP A 28 16.099 12.045 13.047 1.00 1.44 H new ATOM 0 HA ASP A 28 14.996 12.567 15.641 1.00 34.14 H new ATOM 0 HB2 ASP A 28 17.366 12.035 15.309 1.00 62.22 H new ATOM 0 HB3 ASP A 28 17.565 13.409 14.239 1.00 62.22 H new ATOM 400 N LEU A 29 14.914 14.901 13.391 1.00 2.21 N ATOM 401 CA LEU A 29 14.481 16.259 13.108 1.00 63.02 C ATOM 402 C LEU A 29 12.994 16.306 12.766 1.00 74.23 C ATOM 403 O LEU A 29 12.259 17.153 13.270 1.00 21.53 O ATOM 404 CB LEU A 29 15.304 16.848 11.958 1.00 14.11 C ATOM 405 CG LEU A 29 15.011 18.312 11.622 1.00 71.24 C ATOM 406 CD1 LEU A 29 15.332 19.210 12.806 1.00 43.22 C ATOM 407 CD2 LEU A 29 15.801 18.741 10.399 1.00 64.23 C ATOM 0 H LEU A 29 15.140 14.347 12.565 1.00 2.21 H new ATOM 0 HA LEU A 29 14.641 16.856 14.006 1.00 63.02 H new ATOM 0 HB2 LEU A 29 16.361 16.755 12.206 1.00 14.11 H new ATOM 0 HB3 LEU A 29 15.131 16.247 11.065 1.00 14.11 H new ATOM 0 HG LEU A 29 13.948 18.408 11.400 1.00 71.24 H new ATOM 0 HD11 LEU A 29 15.117 20.246 12.546 1.00 43.22 H new ATOM 0 HD12 LEU A 29 14.723 18.916 13.661 1.00 43.22 H new ATOM 0 HD13 LEU A 29 16.387 19.112 13.061 1.00 43.22 H new ATOM 0 HD21 LEU A 29 15.582 19.784 10.172 1.00 64.23 H new ATOM 0 HD22 LEU A 29 16.867 18.628 10.597 1.00 64.23 H new ATOM 0 HD23 LEU A 29 15.522 18.119 9.549 1.00 64.23 H new ATOM 419 N GLU A 30 12.545 15.380 11.928 1.00 54.11 N ATOM 420 CA GLU A 30 11.173 15.411 11.429 1.00 73.13 C ATOM 421 C GLU A 30 10.170 14.932 12.479 1.00 70.32 C ATOM 422 O GLU A 30 8.974 15.212 12.375 1.00 52.13 O ATOM 423 CB GLU A 30 11.050 14.584 10.152 1.00 30.33 C ATOM 424 CG GLU A 30 11.400 13.115 10.321 1.00 1.30 C ATOM 425 CD GLU A 30 11.177 12.331 9.047 1.00 42.31 C ATOM 426 OE1 GLU A 30 10.103 12.488 8.430 1.00 23.24 O ATOM 427 OE2 GLU A 30 12.062 11.544 8.654 1.00 0.12 O ATOM 0 H GLU A 30 13.106 14.602 11.580 1.00 54.11 H new ATOM 0 HA GLU A 30 10.932 16.450 11.202 1.00 73.13 H new ATOM 0 HB2 GLU A 30 10.028 14.661 9.780 1.00 30.33 H new ATOM 0 HB3 GLU A 30 11.700 15.015 9.390 1.00 30.33 H new ATOM 0 HG2 GLU A 30 12.442 13.023 10.626 1.00 1.30 H new ATOM 0 HG3 GLU A 30 10.795 12.688 11.121 1.00 1.30 H new ATOM 434 N SER A 31 10.652 14.222 13.493 1.00 63.12 N ATOM 435 CA SER A 31 9.791 13.792 14.587 1.00 1.41 C ATOM 436 C SER A 31 9.301 15.009 15.363 1.00 74.54 C ATOM 437 O SER A 31 8.159 15.048 15.827 1.00 23.35 O ATOM 438 CB SER A 31 10.534 12.830 15.513 1.00 52.41 C ATOM 439 OG SER A 31 11.791 13.363 15.896 1.00 3.32 O ATOM 0 H SER A 31 11.627 13.934 13.580 1.00 63.12 H new ATOM 0 HA SER A 31 8.932 13.264 14.173 1.00 1.41 H new ATOM 0 HB2 SER A 31 9.932 12.636 16.400 1.00 52.41 H new ATOM 0 HB3 SER A 31 10.678 11.874 15.010 1.00 52.41 H new ATOM 0 HG SER A 31 12.487 13.026 15.294 1.00 3.32 H new ATOM 445 N VAL A 32 10.173 16.007 15.466 1.00 22.00 N ATOM 446 CA VAL A 32 9.836 17.275 16.101 1.00 1.11 C ATOM 447 C VAL A 32 8.709 17.963 15.336 1.00 34.52 C ATOM 448 O VAL A 32 7.869 18.648 15.920 1.00 31.42 O ATOM 449 CB VAL A 32 11.068 18.209 16.166 1.00 14.21 C ATOM 450 CG1 VAL A 32 10.726 19.528 16.838 1.00 52.42 C ATOM 451 CG2 VAL A 32 12.220 17.526 16.891 1.00 21.04 C ATOM 0 H VAL A 32 11.129 15.960 15.113 1.00 22.00 H new ATOM 0 HA VAL A 32 9.507 17.065 17.119 1.00 1.11 H new ATOM 0 HB VAL A 32 11.377 18.424 15.143 1.00 14.21 H new ATOM 0 HG11 VAL A 32 11.612 20.162 16.868 1.00 52.42 H new ATOM 0 HG12 VAL A 32 9.940 20.030 16.274 1.00 52.42 H new ATOM 0 HG13 VAL A 32 10.380 19.340 17.854 1.00 52.42 H new ATOM 0 HG21 VAL A 32 13.077 18.198 16.927 1.00 21.04 H new ATOM 0 HG22 VAL A 32 11.913 17.275 17.906 1.00 21.04 H new ATOM 0 HG23 VAL A 32 12.495 16.615 16.360 1.00 21.04 H new ATOM 461 N GLY A 33 8.680 17.749 14.023 1.00 43.33 N ATOM 462 CA GLY A 33 7.617 18.291 13.195 1.00 12.42 C ATOM 463 C GLY A 33 6.355 17.452 13.271 1.00 1.43 C ATOM 464 O GLY A 33 5.517 17.494 12.368 1.00 55.13 O ATOM 0 H GLY A 33 9.379 17.206 13.516 1.00 43.33 H new ATOM 0 HA2 GLY A 33 7.395 19.310 13.511 1.00 12.42 H new ATOM 0 HA3 GLY A 33 7.955 18.345 12.160 1.00 12.42 H new ATOM 468 N LYS A 34 6.249 16.675 14.345 1.00 21.55 N ATOM 469 CA LYS A 34 5.084 15.842 14.629 1.00 23.40 C ATOM 470 C LYS A 34 4.931 14.731 13.584 1.00 32.21 C ATOM 471 O LYS A 34 3.865 14.131 13.443 1.00 70.23 O ATOM 472 CB LYS A 34 3.812 16.696 14.722 1.00 1.22 C ATOM 473 CG LYS A 34 2.670 16.006 15.454 1.00 75.34 C ATOM 474 CD LYS A 34 3.080 15.578 16.859 1.00 65.10 C ATOM 475 CE LYS A 34 3.404 16.768 17.753 1.00 71.23 C ATOM 476 NZ LYS A 34 2.190 17.549 18.104 1.00 1.04 N ATOM 0 H LYS A 34 6.980 16.605 15.053 1.00 21.55 H new ATOM 0 HA LYS A 34 5.239 15.365 15.597 1.00 23.40 H new ATOM 0 HB2 LYS A 34 4.048 17.630 15.231 1.00 1.22 H new ATOM 0 HB3 LYS A 34 3.484 16.956 13.716 1.00 1.22 H new ATOM 0 HG2 LYS A 34 1.815 16.680 15.513 1.00 75.34 H new ATOM 0 HG3 LYS A 34 2.348 15.133 14.886 1.00 75.34 H new ATOM 0 HD2 LYS A 34 2.275 14.997 17.309 1.00 65.10 H new ATOM 0 HD3 LYS A 34 3.950 14.924 16.798 1.00 65.10 H new ATOM 0 HE2 LYS A 34 3.884 16.415 18.666 1.00 71.23 H new ATOM 0 HE3 LYS A 34 4.119 17.417 17.247 1.00 71.23 H new ATOM 0 HZ1 LYS A 34 2.442 18.298 18.780 1.00 1.04 H new ATOM 0 HZ2 LYS A 34 1.793 17.978 17.244 1.00 1.04 H new ATOM 0 HZ3 LYS A 34 1.484 16.918 18.534 1.00 1.04 H new ATOM 490 N GLY A 35 6.017 14.437 12.876 1.00 53.34 N ATOM 491 CA GLY A 35 6.007 13.343 11.922 1.00 54.41 C ATOM 492 C GLY A 35 6.033 11.998 12.616 1.00 25.23 C ATOM 493 O GLY A 35 5.833 10.955 11.992 1.00 33.33 O ATOM 0 H GLY A 35 6.904 14.937 12.946 1.00 53.34 H new ATOM 0 HA2 GLY A 35 5.117 13.413 11.297 1.00 54.41 H new ATOM 0 HA3 GLY A 35 6.869 13.428 11.261 1.00 54.41 H new ATOM 497 N ALA A 36 6.262 12.033 13.926 1.00 21.20 N ATOM 498 CA ALA A 36 6.294 10.828 14.746 1.00 51.43 C ATOM 499 C ALA A 36 4.970 10.072 14.669 1.00 73.45 C ATOM 500 O ALA A 36 4.943 8.848 14.770 1.00 10.22 O ATOM 501 CB ALA A 36 6.625 11.182 16.189 1.00 12.30 C ATOM 0 H ALA A 36 6.430 12.894 14.446 1.00 21.20 H new ATOM 0 HA ALA A 36 7.074 10.173 14.357 1.00 51.43 H new ATOM 0 HB1 ALA A 36 6.646 10.274 16.791 1.00 12.30 H new ATOM 0 HB2 ALA A 36 7.600 11.667 16.230 1.00 12.30 H new ATOM 0 HB3 ALA A 36 5.866 11.859 16.581 1.00 12.30 H new ATOM 507 N VAL A 37 3.881 10.806 14.464 1.00 41.14 N ATOM 508 CA VAL A 37 2.555 10.209 14.341 1.00 51.12 C ATOM 509 C VAL A 37 2.500 9.270 13.131 1.00 45.32 C ATOM 510 O VAL A 37 1.743 8.301 13.111 1.00 21.14 O ATOM 511 CB VAL A 37 1.470 11.304 14.202 1.00 44.22 C ATOM 512 CG1 VAL A 37 0.079 10.693 14.144 1.00 14.13 C ATOM 513 CG2 VAL A 37 1.570 12.307 15.344 1.00 41.42 C ATOM 0 H VAL A 37 3.891 11.822 14.379 1.00 41.14 H new ATOM 0 HA VAL A 37 2.359 9.635 15.247 1.00 51.12 H new ATOM 0 HB VAL A 37 1.643 11.832 13.264 1.00 44.22 H new ATOM 0 HG11 VAL A 37 -0.663 11.486 14.046 1.00 14.13 H new ATOM 0 HG12 VAL A 37 0.011 10.024 13.286 1.00 14.13 H new ATOM 0 HG13 VAL A 37 -0.110 10.130 15.058 1.00 14.13 H new ATOM 0 HG21 VAL A 37 0.799 13.069 15.228 1.00 41.42 H new ATOM 0 HG22 VAL A 37 1.431 11.791 16.294 1.00 41.42 H new ATOM 0 HG23 VAL A 37 2.552 12.780 15.328 1.00 41.42 H new ATOM 523 N HIS A 38 3.334 9.555 12.141 1.00 44.25 N ATOM 524 CA HIS A 38 3.389 8.758 10.926 1.00 3.03 C ATOM 525 C HIS A 38 4.331 7.569 11.104 1.00 11.20 C ATOM 526 O HIS A 38 3.934 6.416 10.929 1.00 62.22 O ATOM 527 CB HIS A 38 3.853 9.638 9.751 1.00 1.25 C ATOM 528 CG HIS A 38 3.993 8.917 8.442 1.00 24.54 C ATOM 529 ND1 HIS A 38 4.955 8.077 7.990 1.00 2.03 N flip ATOM 530 CD2 HIS A 38 3.093 9.052 7.409 1.00 44.51 C flip ATOM 531 CE1 HIS A 38 4.615 7.722 6.709 1.00 23.30 C flip ATOM 532 NE2 HIS A 38 3.491 8.328 6.385 1.00 23.42 N flip ATOM 0 H HIS A 38 3.986 10.339 12.157 1.00 44.25 H new ATOM 0 HA HIS A 38 2.392 8.372 10.712 1.00 3.03 H new ATOM 0 HB2 HIS A 38 3.143 10.456 9.625 1.00 1.25 H new ATOM 0 HB3 HIS A 38 4.813 10.086 10.008 1.00 1.25 H new ATOM 0 HD1 HIS A 38 5.778 7.766 8.506 1.00 2.03 H new ATOM 0 HD2 HIS A 38 2.199 9.658 7.435 1.00 44.51 H new ATOM 0 HE1 HIS A 38 5.176 7.055 6.071 1.00 23.30 H new ATOM 541 N ASP A 39 5.573 7.860 11.469 1.00 51.02 N ATOM 542 CA ASP A 39 6.630 6.849 11.472 1.00 12.10 C ATOM 543 C ASP A 39 6.540 5.916 12.675 1.00 60.21 C ATOM 544 O ASP A 39 6.658 4.697 12.533 1.00 63.24 O ATOM 545 CB ASP A 39 8.007 7.518 11.433 1.00 24.22 C ATOM 546 CG ASP A 39 8.209 8.347 10.180 1.00 13.30 C ATOM 547 OD1 ASP A 39 7.957 7.834 9.074 1.00 60.21 O ATOM 548 OD2 ASP A 39 8.618 9.523 10.294 1.00 43.21 O ATOM 0 H ASP A 39 5.876 8.787 11.767 1.00 51.02 H new ATOM 0 HA ASP A 39 6.492 6.242 10.577 1.00 12.10 H new ATOM 0 HB2 ASP A 39 8.124 8.155 12.310 1.00 24.22 H new ATOM 0 HB3 ASP A 39 8.782 6.753 11.489 1.00 24.22 H new ATOM 553 N VAL A 40 6.320 6.478 13.855 1.00 53.40 N ATOM 554 CA VAL A 40 6.272 5.678 15.076 1.00 1.32 C ATOM 555 C VAL A 40 5.065 4.746 15.066 1.00 22.33 C ATOM 556 O VAL A 40 5.122 3.638 15.593 1.00 53.21 O ATOM 557 CB VAL A 40 6.242 6.564 16.344 1.00 72.43 C ATOM 558 CG1 VAL A 40 6.137 5.714 17.604 1.00 73.20 C ATOM 559 CG2 VAL A 40 7.483 7.437 16.409 1.00 72.45 C ATOM 0 H VAL A 40 6.173 7.477 13.995 1.00 53.40 H new ATOM 0 HA VAL A 40 7.184 5.081 15.103 1.00 1.32 H new ATOM 0 HB VAL A 40 5.360 7.202 16.286 1.00 72.43 H new ATOM 0 HG11 VAL A 40 6.118 6.363 18.480 1.00 73.20 H new ATOM 0 HG12 VAL A 40 5.221 5.124 17.569 1.00 73.20 H new ATOM 0 HG13 VAL A 40 6.997 5.047 17.665 1.00 73.20 H new ATOM 0 HG21 VAL A 40 7.447 8.054 17.307 1.00 72.45 H new ATOM 0 HG22 VAL A 40 8.371 6.806 16.438 1.00 72.45 H new ATOM 0 HG23 VAL A 40 7.523 8.079 15.529 1.00 72.45 H new ATOM 569 N LYS A 41 3.989 5.182 14.429 1.00 45.53 N ATOM 570 CA LYS A 41 2.771 4.384 14.361 1.00 73.42 C ATOM 571 C LYS A 41 2.998 3.115 13.541 1.00 14.41 C ATOM 572 O LYS A 41 2.457 2.056 13.861 1.00 32.11 O ATOM 573 CB LYS A 41 1.630 5.209 13.770 1.00 11.43 C ATOM 574 CG LYS A 41 0.287 4.496 13.785 1.00 72.32 C ATOM 575 CD LYS A 41 -0.850 5.430 13.396 1.00 14.43 C ATOM 576 CE LYS A 41 -1.009 6.560 14.402 1.00 11.44 C ATOM 577 NZ LYS A 41 -2.153 7.447 14.072 1.00 62.51 N ATOM 0 H LYS A 41 3.933 6.082 13.952 1.00 45.53 H new ATOM 0 HA LYS A 41 2.497 4.087 15.374 1.00 73.42 H new ATOM 0 HB2 LYS A 41 1.542 6.142 14.327 1.00 11.43 H new ATOM 0 HB3 LYS A 41 1.879 5.473 12.742 1.00 11.43 H new ATOM 0 HG2 LYS A 41 0.316 3.651 13.097 1.00 72.32 H new ATOM 0 HG3 LYS A 41 0.101 4.091 14.780 1.00 72.32 H new ATOM 0 HD2 LYS A 41 -0.659 5.846 12.407 1.00 14.43 H new ATOM 0 HD3 LYS A 41 -1.780 4.866 13.330 1.00 14.43 H new ATOM 0 HE2 LYS A 41 -1.152 6.140 15.398 1.00 11.44 H new ATOM 0 HE3 LYS A 41 -0.092 7.149 14.433 1.00 11.44 H new ATOM 0 HZ1 LYS A 41 -2.223 8.202 14.784 1.00 62.51 H new ATOM 0 HZ2 LYS A 41 -2.006 7.869 13.133 1.00 62.51 H new ATOM 0 HZ3 LYS A 41 -3.033 6.892 14.068 1.00 62.51 H new ATOM 591 N ASP A 42 3.823 3.223 12.499 1.00 13.35 N ATOM 592 CA ASP A 42 4.170 2.067 11.672 1.00 20.32 C ATOM 593 C ASP A 42 4.892 1.021 12.514 1.00 0.33 C ATOM 594 O ASP A 42 4.752 -0.181 12.298 1.00 40.52 O ATOM 595 CB ASP A 42 5.057 2.496 10.497 1.00 31.41 C ATOM 596 CG ASP A 42 5.443 1.331 9.599 1.00 23.42 C ATOM 597 OD1 ASP A 42 4.649 0.982 8.698 1.00 20.34 O ATOM 598 OD2 ASP A 42 6.543 0.759 9.787 1.00 44.21 O ATOM 0 H ASP A 42 4.262 4.096 12.208 1.00 13.35 H new ATOM 0 HA ASP A 42 3.251 1.634 11.276 1.00 20.32 H new ATOM 0 HB2 ASP A 42 4.533 3.247 9.906 1.00 31.41 H new ATOM 0 HB3 ASP A 42 5.961 2.968 10.882 1.00 31.41 H new ATOM 603 N VAL A 43 5.655 1.503 13.489 1.00 12.21 N ATOM 604 CA VAL A 43 6.381 0.635 14.406 1.00 24.35 C ATOM 605 C VAL A 43 5.448 0.119 15.500 1.00 41.42 C ATOM 606 O VAL A 43 5.504 -1.048 15.880 1.00 23.15 O ATOM 607 CB VAL A 43 7.567 1.374 15.059 1.00 45.41 C ATOM 608 CG1 VAL A 43 8.400 0.421 15.904 1.00 35.32 C ATOM 609 CG2 VAL A 43 8.423 2.045 13.996 1.00 74.53 C ATOM 0 H VAL A 43 5.787 2.499 13.664 1.00 12.21 H new ATOM 0 HA VAL A 43 6.768 -0.203 13.826 1.00 24.35 H new ATOM 0 HB VAL A 43 7.170 2.146 15.718 1.00 45.41 H new ATOM 0 HG11 VAL A 43 9.230 0.965 16.354 1.00 35.32 H new ATOM 0 HG12 VAL A 43 7.778 -0.007 16.690 1.00 35.32 H new ATOM 0 HG13 VAL A 43 8.789 -0.379 15.274 1.00 35.32 H new ATOM 0 HG21 VAL A 43 9.256 2.562 14.473 1.00 74.53 H new ATOM 0 HG22 VAL A 43 8.809 1.291 13.310 1.00 74.53 H new ATOM 0 HG23 VAL A 43 7.819 2.764 13.442 1.00 74.53 H new ATOM 619 N LEU A 44 4.577 1.001 15.981 1.00 33.31 N ATOM 620 CA LEU A 44 3.625 0.665 17.036 1.00 11.03 C ATOM 621 C LEU A 44 2.765 -0.530 16.638 1.00 61.44 C ATOM 622 O LEU A 44 2.628 -1.485 17.398 1.00 40.41 O ATOM 623 CB LEU A 44 2.737 1.873 17.353 1.00 54.22 C ATOM 624 CG LEU A 44 1.747 1.676 18.504 1.00 65.53 C ATOM 625 CD1 LEU A 44 2.486 1.417 19.811 1.00 53.24 C ATOM 626 CD2 LEU A 44 0.842 2.891 18.638 1.00 72.00 C ATOM 0 H LEU A 44 4.511 1.964 15.653 1.00 33.31 H new ATOM 0 HA LEU A 44 4.190 0.395 17.928 1.00 11.03 H new ATOM 0 HB2 LEU A 44 3.378 2.722 17.589 1.00 54.22 H new ATOM 0 HB3 LEU A 44 2.177 2.136 16.456 1.00 54.22 H new ATOM 0 HG LEU A 44 1.130 0.805 18.281 1.00 65.53 H new ATOM 0 HD11 LEU A 44 1.764 1.280 20.616 1.00 53.24 H new ATOM 0 HD12 LEU A 44 3.095 0.518 19.713 1.00 53.24 H new ATOM 0 HD13 LEU A 44 3.128 2.267 20.041 1.00 53.24 H new ATOM 0 HD21 LEU A 44 0.144 2.736 19.460 1.00 72.00 H new ATOM 0 HD22 LEU A 44 1.447 3.775 18.838 1.00 72.00 H new ATOM 0 HD23 LEU A 44 0.285 3.034 17.712 1.00 72.00 H new ATOM 638 N ASP A 45 2.207 -0.486 15.433 1.00 64.14 N ATOM 639 CA ASP A 45 1.378 -1.587 14.939 1.00 30.25 C ATOM 640 C ASP A 45 2.231 -2.682 14.306 1.00 43.30 C ATOM 641 O ASP A 45 1.710 -3.621 13.700 1.00 44.53 O ATOM 642 CB ASP A 45 0.338 -1.091 13.932 1.00 42.43 C ATOM 643 CG ASP A 45 -0.894 -0.504 14.596 1.00 43.21 C ATOM 644 OD1 ASP A 45 -1.346 -1.057 15.621 1.00 43.31 O ATOM 645 OD2 ASP A 45 -1.439 0.492 14.072 1.00 61.44 O ATOM 0 H ASP A 45 2.310 0.293 14.782 1.00 64.14 H new ATOM 0 HA ASP A 45 0.857 -2.006 15.799 1.00 30.25 H new ATOM 0 HB2 ASP A 45 0.793 -0.337 13.290 1.00 42.43 H new ATOM 0 HB3 ASP A 45 0.039 -1.919 13.289 1.00 42.43 H new ATOM 650 N SER A 46 3.543 -2.564 14.447 1.00 23.02 N ATOM 651 CA SER A 46 4.458 -3.578 13.946 1.00 11.22 C ATOM 652 C SER A 46 4.888 -4.495 15.088 1.00 2.23 C ATOM 653 O SER A 46 5.181 -5.673 14.878 1.00 14.14 O ATOM 654 CB SER A 46 5.681 -2.926 13.296 1.00 42.34 C ATOM 655 OG SER A 46 6.427 -3.864 12.540 1.00 51.24 O ATOM 0 H SER A 46 3.998 -1.775 14.905 1.00 23.02 H new ATOM 0 HA SER A 46 3.945 -4.171 13.188 1.00 11.22 H new ATOM 0 HB2 SER A 46 5.359 -2.109 12.650 1.00 42.34 H new ATOM 0 HB3 SER A 46 6.316 -2.491 14.067 1.00 42.34 H new ATOM 0 HG SER A 46 7.200 -3.418 12.136 1.00 51.24 H new ATOM 661 N VAL A 47 4.913 -3.950 16.299 1.00 55.42 N ATOM 662 CA VAL A 47 5.283 -4.721 17.476 1.00 21.20 C ATOM 663 C VAL A 47 4.110 -5.584 17.934 1.00 14.22 C ATOM 664 O VAL A 47 3.144 -5.084 18.510 1.00 11.31 O ATOM 665 CB VAL A 47 5.733 -3.807 18.638 1.00 33.22 C ATOM 666 CG1 VAL A 47 6.132 -4.628 19.854 1.00 44.53 C ATOM 667 CG2 VAL A 47 6.878 -2.907 18.199 1.00 31.23 C ATOM 0 H VAL A 47 4.681 -2.975 16.490 1.00 55.42 H new ATOM 0 HA VAL A 47 6.122 -5.359 17.197 1.00 21.20 H new ATOM 0 HB VAL A 47 4.889 -3.178 18.919 1.00 33.22 H new ATOM 0 HG11 VAL A 47 6.444 -3.961 20.657 1.00 44.53 H new ATOM 0 HG12 VAL A 47 5.281 -5.223 20.187 1.00 44.53 H new ATOM 0 HG13 VAL A 47 6.957 -5.290 19.591 1.00 44.53 H new ATOM 0 HG21 VAL A 47 7.181 -2.271 19.031 1.00 31.23 H new ATOM 0 HG22 VAL A 47 7.723 -3.520 17.885 1.00 31.23 H new ATOM 0 HG23 VAL A 47 6.552 -2.284 17.366 1.00 31.23 H new ATOM 677 N LEU A 48 4.191 -6.874 17.656 1.00 41.21 N ATOM 678 CA LEU A 48 3.149 -7.806 18.044 1.00 12.52 C ATOM 679 C LEU A 48 3.723 -8.782 19.059 1.00 71.21 C ATOM 680 O LEU A 48 3.387 -8.666 20.256 1.00 12.22 O ATOM 681 CB LEU A 48 2.609 -8.544 16.807 1.00 3.11 C ATOM 682 CG LEU A 48 1.234 -9.210 16.964 1.00 10.24 C ATOM 683 CD1 LEU A 48 0.689 -9.608 15.603 1.00 63.22 C ATOM 684 CD2 LEU A 48 1.303 -10.431 17.871 1.00 13.41 C ATOM 685 OXT LEU A 48 4.543 -9.629 18.660 1.00 0.00 O ATOM 0 H LEU A 48 4.973 -7.301 17.160 1.00 41.21 H new ATOM 0 HA LEU A 48 2.315 -7.269 18.496 1.00 12.52 H new ATOM 0 HB2 LEU A 48 2.554 -7.835 15.981 1.00 3.11 H new ATOM 0 HB3 LEU A 48 3.331 -9.310 16.522 1.00 3.11 H new ATOM 0 HG LEU A 48 0.565 -8.485 17.427 1.00 10.24 H new ATOM 0 HD11 LEU A 48 -0.286 -10.079 15.725 1.00 63.22 H new ATOM 0 HD12 LEU A 48 0.587 -8.721 14.978 1.00 63.22 H new ATOM 0 HD13 LEU A 48 1.374 -10.310 15.128 1.00 63.22 H new ATOM 0 HD21 LEU A 48 0.312 -10.876 17.958 1.00 13.41 H new ATOM 0 HD22 LEU A 48 1.992 -11.161 17.447 1.00 13.41 H new ATOM 0 HD23 LEU A 48 1.655 -10.131 18.858 1.00 13.41 H new TER 697 LEU A 48