USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 167 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 Set 1.1: A 1 GLN : amide:sc= -2.12 K(o=-2.5,f=-5.1!) USER MOD Set 1.2: A 10 GLN : amide:sc= -0.372 K(o=-2.5,f=-5.1) USER MOD Single : A 1 GLN N :NH3+ 156:sc= -0.836 (180deg=-1.28) USER MOD Single : A 5 CYS SG : rot -94:sc= 0.0401 USER MOD Single : A 8 MET CE :methyl -122:sc= 0 (180deg=-1.54) USER MOD Single : A 17 LYS NZ :NH3+ 149:sc= 1.29 (180deg=1.09) USER MOD Single : A 18 MET CE :methyl 179:sc= 0 (180deg=-0.00146) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0434 USER MOD Single : A 22 LYS NZ :NH3+ 139:sc= -0.623! (180deg=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 79.153 38.752 23.503 1.00 0.80 N ATOM 2 CA GLN A 1 78.163 38.374 22.453 1.00 0.62 C ATOM 3 C GLN A 1 78.837 38.439 21.075 1.00 0.64 C ATOM 4 O GLN A 1 78.888 39.482 20.445 1.00 0.72 O ATOM 5 CB GLN A 1 76.969 39.338 22.498 1.00 0.70 C ATOM 6 CG GLN A 1 76.201 39.155 23.813 1.00 0.69 C ATOM 7 CD GLN A 1 76.493 40.332 24.748 1.00 0.77 C ATOM 8 OE1 GLN A 1 77.176 40.179 25.740 1.00 1.08 O ATOM 9 NE2 GLN A 1 76.005 41.510 24.470 1.00 1.08 N ATOM 0 H1 GLN A 1 78.651 39.103 24.344 1.00 0.80 H new ATOM 0 H2 GLN A 1 79.720 37.919 23.761 1.00 0.80 H new ATOM 0 H3 GLN A 1 79.779 39.498 23.138 1.00 0.80 H new ATOM 0 HA GLN A 1 77.806 37.360 22.633 1.00 0.62 H new ATOM 0 HB2 GLN A 1 77.318 40.367 22.410 1.00 0.70 H new ATOM 0 HB3 GLN A 1 76.308 39.152 21.652 1.00 0.70 H new ATOM 0 HG2 GLN A 1 75.131 39.092 23.615 1.00 0.69 H new ATOM 0 HG3 GLN A 1 76.493 38.219 24.289 1.00 0.69 H new ATOM 0 HE21 GLN A 1 75.431 41.641 23.637 1.00 1.08 H new ATOM 0 HE22 GLN A 1 76.198 42.300 25.086 1.00 1.08 H new ATOM 18 N GLY A 2 79.360 37.328 20.609 1.00 0.71 N ATOM 19 CA GLY A 2 80.042 37.307 19.275 1.00 0.79 C ATOM 20 C GLY A 2 81.403 38.009 19.373 1.00 0.67 C ATOM 21 O GLY A 2 81.943 38.193 20.450 1.00 0.74 O ATOM 0 H GLY A 2 79.343 36.433 21.097 1.00 0.71 H new ATOM 0 HA2 GLY A 2 80.177 36.278 18.942 1.00 0.79 H new ATOM 0 HA3 GLY A 2 79.420 37.804 18.531 1.00 0.79 H new ATOM 25 N LEU A 3 81.961 38.401 18.251 1.00 0.60 N ATOM 26 CA LEU A 3 83.287 39.094 18.266 1.00 0.55 C ATOM 27 C LEU A 3 83.505 39.842 16.942 1.00 0.53 C ATOM 28 O LEU A 3 83.119 39.380 15.883 1.00 0.66 O ATOM 29 CB LEU A 3 84.405 38.063 18.464 1.00 0.74 C ATOM 30 CG LEU A 3 85.490 38.650 19.371 1.00 1.03 C ATOM 31 CD1 LEU A 3 85.161 38.339 20.833 1.00 1.22 C ATOM 32 CD2 LEU A 3 86.843 38.031 19.013 1.00 1.42 C ATOM 0 H LEU A 3 81.554 38.270 17.325 1.00 0.60 H new ATOM 0 HA LEU A 3 83.304 39.811 19.087 1.00 0.55 H new ATOM 0 HB2 LEU A 3 84.000 37.153 18.907 1.00 0.74 H new ATOM 0 HB3 LEU A 3 84.833 37.786 17.501 1.00 0.74 H new ATOM 0 HG LEU A 3 85.533 39.730 19.230 1.00 1.03 H new ATOM 0 HD11 LEU A 3 85.934 38.758 21.477 1.00 1.22 H new ATOM 0 HD12 LEU A 3 84.197 38.778 21.091 1.00 1.22 H new ATOM 0 HD13 LEU A 3 85.117 37.259 20.974 1.00 1.22 H new ATOM 0 HD21 LEU A 3 87.616 38.448 19.658 1.00 1.42 H new ATOM 0 HD22 LEU A 3 86.797 36.951 19.153 1.00 1.42 H new ATOM 0 HD23 LEU A 3 87.080 38.252 17.972 1.00 1.42 H new ATOM 44 N GLY A 4 84.123 40.996 17.008 1.00 0.47 N ATOM 45 CA GLY A 4 84.382 41.804 15.777 1.00 0.52 C ATOM 46 C GLY A 4 84.688 43.247 16.183 1.00 0.46 C ATOM 47 O GLY A 4 85.656 43.510 16.872 1.00 0.51 O ATOM 0 H GLY A 4 84.463 41.417 17.873 1.00 0.47 H new ATOM 0 HA2 GLY A 4 85.220 41.384 15.220 1.00 0.52 H new ATOM 0 HA3 GLY A 4 83.514 41.774 15.118 1.00 0.52 H new ATOM 51 N CYS A 5 83.861 44.179 15.774 1.00 0.45 N ATOM 52 CA CYS A 5 84.089 45.608 16.148 1.00 0.48 C ATOM 53 C CYS A 5 83.454 45.867 17.521 1.00 0.40 C ATOM 54 O CYS A 5 84.145 45.978 18.517 1.00 0.42 O ATOM 55 CB CYS A 5 83.458 46.521 15.091 1.00 0.59 C ATOM 56 SG CYS A 5 83.668 48.252 15.579 1.00 0.80 S ATOM 0 H CYS A 5 83.037 44.010 15.197 1.00 0.45 H new ATOM 0 HA CYS A 5 85.158 45.817 16.197 1.00 0.48 H new ATOM 0 HB2 CYS A 5 83.924 46.347 14.121 1.00 0.59 H new ATOM 0 HB3 CYS A 5 82.398 46.290 14.982 1.00 0.59 H new ATOM 0 HG CYS A 5 82.611 48.653 16.220 1.00 0.80 H new ATOM 62 N ASP A 6 82.146 45.946 17.581 1.00 0.40 N ATOM 63 CA ASP A 6 81.456 46.175 18.888 1.00 0.43 C ATOM 64 C ASP A 6 81.181 44.823 19.570 1.00 0.35 C ATOM 65 O ASP A 6 80.991 44.753 20.771 1.00 0.43 O ATOM 66 CB ASP A 6 80.132 46.908 18.642 1.00 0.56 C ATOM 67 CG ASP A 6 80.410 48.383 18.340 1.00 0.72 C ATOM 68 OD1 ASP A 6 80.498 49.154 19.282 1.00 0.91 O ATOM 69 OD2 ASP A 6 80.529 48.718 17.172 1.00 0.87 O ATOM 0 H ASP A 6 81.525 45.861 16.776 1.00 0.40 H new ATOM 0 HA ASP A 6 82.091 46.780 19.535 1.00 0.43 H new ATOM 0 HB2 ASP A 6 79.600 46.450 17.808 1.00 0.56 H new ATOM 0 HB3 ASP A 6 79.488 46.821 19.517 1.00 0.56 H new ATOM 74 N GLU A 7 81.157 43.751 18.805 1.00 0.27 N ATOM 75 CA GLU A 7 80.889 42.395 19.382 1.00 0.29 C ATOM 76 C GLU A 7 82.036 41.982 20.314 1.00 0.24 C ATOM 77 O GLU A 7 81.808 41.360 21.335 1.00 0.29 O ATOM 78 CB GLU A 7 80.761 41.365 18.252 1.00 0.35 C ATOM 79 CG GLU A 7 79.838 41.902 17.149 1.00 0.41 C ATOM 80 CD GLU A 7 80.679 42.363 15.953 1.00 0.46 C ATOM 81 OE1 GLU A 7 80.977 41.536 15.108 1.00 0.66 O ATOM 82 OE2 GLU A 7 81.015 43.536 15.906 1.00 0.46 O ATOM 0 H GLU A 7 81.313 43.762 17.797 1.00 0.27 H new ATOM 0 HA GLU A 7 79.959 42.434 19.949 1.00 0.29 H new ATOM 0 HB2 GLU A 7 81.745 41.144 17.838 1.00 0.35 H new ATOM 0 HB3 GLU A 7 80.364 40.430 18.646 1.00 0.35 H new ATOM 0 HG2 GLU A 7 79.138 41.127 16.837 1.00 0.41 H new ATOM 0 HG3 GLU A 7 79.244 42.733 17.530 1.00 0.41 H new ATOM 89 N MET A 8 83.264 42.323 19.977 1.00 0.24 N ATOM 90 CA MET A 8 84.417 41.947 20.856 1.00 0.28 C ATOM 91 C MET A 8 84.206 42.552 22.251 1.00 0.28 C ATOM 92 O MET A 8 84.402 41.892 23.254 1.00 0.34 O ATOM 93 CB MET A 8 85.738 42.454 20.249 1.00 0.34 C ATOM 94 CG MET A 8 85.782 43.985 20.259 1.00 0.33 C ATOM 95 SD MET A 8 87.293 44.550 19.437 1.00 0.46 S ATOM 96 CE MET A 8 87.024 46.325 19.664 1.00 0.97 C ATOM 0 H MET A 8 83.513 42.843 19.135 1.00 0.24 H new ATOM 0 HA MET A 8 84.472 40.861 20.937 1.00 0.28 H new ATOM 0 HB2 MET A 8 86.581 42.057 20.815 1.00 0.34 H new ATOM 0 HB3 MET A 8 85.839 42.088 19.227 1.00 0.34 H new ATOM 0 HG2 MET A 8 84.906 44.388 19.751 1.00 0.33 H new ATOM 0 HG3 MET A 8 85.753 44.354 21.284 1.00 0.33 H new ATOM 0 HE1 MET A 8 87.013 46.818 18.692 1.00 0.97 H new ATOM 0 HE2 MET A 8 86.069 46.487 20.165 1.00 0.97 H new ATOM 0 HE3 MET A 8 87.828 46.740 20.272 1.00 0.97 H new ATOM 106 N LEU A 9 83.778 43.794 22.313 1.00 0.26 N ATOM 107 CA LEU A 9 83.521 44.452 23.626 1.00 0.33 C ATOM 108 C LEU A 9 82.432 43.664 24.364 1.00 0.31 C ATOM 109 O LEU A 9 82.529 43.418 25.554 1.00 0.39 O ATOM 110 CB LEU A 9 83.064 45.895 23.365 1.00 0.37 C ATOM 111 CG LEU A 9 82.346 46.462 24.592 1.00 0.46 C ATOM 112 CD1 LEU A 9 83.373 46.878 25.647 1.00 0.62 C ATOM 113 CD2 LEU A 9 81.525 47.683 24.174 1.00 0.56 C ATOM 0 H LEU A 9 83.596 44.381 21.499 1.00 0.26 H new ATOM 0 HA LEU A 9 84.422 44.469 24.240 1.00 0.33 H new ATOM 0 HB2 LEU A 9 83.925 46.517 23.121 1.00 0.37 H new ATOM 0 HB3 LEU A 9 82.398 45.921 22.503 1.00 0.37 H new ATOM 0 HG LEU A 9 81.689 45.700 25.012 1.00 0.46 H new ATOM 0 HD11 LEU A 9 82.857 47.281 26.518 1.00 0.62 H new ATOM 0 HD12 LEU A 9 83.962 46.010 25.943 1.00 0.62 H new ATOM 0 HD13 LEU A 9 84.033 47.640 25.232 1.00 0.62 H new ATOM 0 HD21 LEU A 9 81.011 48.091 25.044 1.00 0.56 H new ATOM 0 HD22 LEU A 9 82.187 48.441 23.755 1.00 0.56 H new ATOM 0 HD23 LEU A 9 80.791 47.388 23.424 1.00 0.56 H new ATOM 125 N GLN A 10 81.406 43.252 23.653 1.00 0.25 N ATOM 126 CA GLN A 10 80.308 42.459 24.284 1.00 0.27 C ATOM 127 C GLN A 10 80.858 41.101 24.741 1.00 0.25 C ATOM 128 O GLN A 10 80.403 40.545 25.724 1.00 0.29 O ATOM 129 CB GLN A 10 79.179 42.241 23.269 1.00 0.29 C ATOM 130 CG GLN A 10 78.607 43.592 22.817 1.00 0.33 C ATOM 131 CD GLN A 10 78.170 44.410 24.037 1.00 0.42 C ATOM 132 OE1 GLN A 10 77.096 44.209 24.566 1.00 0.56 O ATOM 133 NE2 GLN A 10 78.963 45.333 24.507 1.00 0.49 N ATOM 0 H GLN A 10 81.285 43.434 22.657 1.00 0.25 H new ATOM 0 HA GLN A 10 79.917 43.002 25.145 1.00 0.27 H new ATOM 0 HB2 GLN A 10 79.556 41.690 22.407 1.00 0.29 H new ATOM 0 HB3 GLN A 10 78.391 41.635 23.715 1.00 0.29 H new ATOM 0 HG2 GLN A 10 79.357 44.142 22.249 1.00 0.33 H new ATOM 0 HG3 GLN A 10 77.758 43.433 22.152 1.00 0.33 H new ATOM 0 HE21 GLN A 10 79.866 45.504 24.064 1.00 0.49 H new ATOM 0 HE22 GLN A 10 78.680 45.884 25.317 1.00 0.49 H new ATOM 142 N GLY A 11 81.843 40.572 24.042 1.00 0.25 N ATOM 143 CA GLY A 11 82.437 39.257 24.439 1.00 0.27 C ATOM 144 C GLY A 11 83.163 39.409 25.779 1.00 0.28 C ATOM 145 O GLY A 11 83.201 38.491 26.577 1.00 0.34 O ATOM 0 H GLY A 11 82.258 40.999 23.214 1.00 0.25 H new ATOM 0 HA2 GLY A 11 81.655 38.502 24.520 1.00 0.27 H new ATOM 0 HA3 GLY A 11 83.133 38.914 23.673 1.00 0.27 H new ATOM 149 N PHE A 12 83.721 40.570 26.040 1.00 0.27 N ATOM 150 CA PHE A 12 84.427 40.796 27.339 1.00 0.31 C ATOM 151 C PHE A 12 83.375 41.089 28.412 1.00 0.31 C ATOM 152 O PHE A 12 83.483 40.640 29.537 1.00 0.38 O ATOM 153 CB PHE A 12 85.394 41.988 27.224 1.00 0.36 C ATOM 154 CG PHE A 12 86.120 41.952 25.895 1.00 0.36 C ATOM 155 CD1 PHE A 12 86.560 40.732 25.362 1.00 0.40 C ATOM 156 CD2 PHE A 12 86.342 43.142 25.193 1.00 0.39 C ATOM 157 CE1 PHE A 12 87.220 40.705 24.129 1.00 0.43 C ATOM 158 CE2 PHE A 12 87.001 43.114 23.959 1.00 0.42 C ATOM 159 CZ PHE A 12 87.439 41.896 23.428 1.00 0.43 C ATOM 0 H PHE A 12 83.716 41.370 25.407 1.00 0.27 H new ATOM 0 HA PHE A 12 85.004 39.910 27.603 1.00 0.31 H new ATOM 0 HB2 PHE A 12 84.842 42.923 27.319 1.00 0.36 H new ATOM 0 HB3 PHE A 12 86.115 41.960 28.041 1.00 0.36 H new ATOM 0 HD1 PHE A 12 86.389 39.813 25.903 1.00 0.40 H new ATOM 0 HD2 PHE A 12 86.005 44.082 25.604 1.00 0.39 H new ATOM 0 HE1 PHE A 12 87.560 39.766 23.718 1.00 0.43 H new ATOM 0 HE2 PHE A 12 87.171 44.032 23.417 1.00 0.42 H new ATOM 0 HZ PHE A 12 87.947 41.875 22.475 1.00 0.43 H new ATOM 169 N ALA A 13 82.347 41.827 28.052 1.00 0.30 N ATOM 170 CA ALA A 13 81.256 42.153 29.019 1.00 0.33 C ATOM 171 C ALA A 13 80.541 40.860 29.437 1.00 0.32 C ATOM 172 O ALA A 13 80.259 40.647 30.602 1.00 0.38 O ATOM 173 CB ALA A 13 80.256 43.096 28.346 1.00 0.38 C ATOM 0 H ALA A 13 82.220 42.219 27.119 1.00 0.30 H new ATOM 0 HA ALA A 13 81.677 42.634 29.902 1.00 0.33 H new ATOM 0 HB1 ALA A 13 79.457 43.338 29.046 1.00 0.38 H new ATOM 0 HB2 ALA A 13 80.765 44.012 28.045 1.00 0.38 H new ATOM 0 HB3 ALA A 13 79.833 42.610 27.466 1.00 0.38 H new ATOM 179 N VAL A 14 80.255 39.993 28.492 1.00 0.30 N ATOM 180 CA VAL A 14 79.568 38.706 28.824 1.00 0.31 C ATOM 181 C VAL A 14 80.549 37.773 29.552 1.00 0.29 C ATOM 182 O VAL A 14 80.174 37.066 30.470 1.00 0.34 O ATOM 183 CB VAL A 14 79.059 38.042 27.532 1.00 0.35 C ATOM 184 CG1 VAL A 14 80.238 37.605 26.657 1.00 0.33 C ATOM 185 CG2 VAL A 14 78.212 36.818 27.884 1.00 0.45 C ATOM 0 H VAL A 14 80.469 40.124 27.503 1.00 0.30 H new ATOM 0 HA VAL A 14 78.717 38.904 29.476 1.00 0.31 H new ATOM 0 HB VAL A 14 78.456 38.764 26.982 1.00 0.35 H new ATOM 0 HG11 VAL A 14 79.862 37.137 25.747 1.00 0.33 H new ATOM 0 HG12 VAL A 14 80.839 38.476 26.396 1.00 0.33 H new ATOM 0 HG13 VAL A 14 80.853 36.891 27.205 1.00 0.33 H new ATOM 0 HG21 VAL A 14 77.852 36.349 26.968 1.00 0.45 H new ATOM 0 HG22 VAL A 14 78.818 36.105 28.443 1.00 0.45 H new ATOM 0 HG23 VAL A 14 77.361 37.127 28.492 1.00 0.45 H new ATOM 195 N ALA A 15 81.803 37.772 29.152 1.00 0.26 N ATOM 196 CA ALA A 15 82.815 36.892 29.815 1.00 0.27 C ATOM 197 C ALA A 15 83.080 37.381 31.240 1.00 0.25 C ATOM 198 O ALA A 15 83.062 36.606 32.181 1.00 0.30 O ATOM 199 CB ALA A 15 84.122 36.931 29.023 1.00 0.31 C ATOM 0 H ALA A 15 82.167 38.346 28.392 1.00 0.26 H new ATOM 0 HA ALA A 15 82.431 35.872 29.847 1.00 0.27 H new ATOM 0 HB1 ALA A 15 84.859 36.290 29.506 1.00 0.31 H new ATOM 0 HB2 ALA A 15 83.943 36.577 28.008 1.00 0.31 H new ATOM 0 HB3 ALA A 15 84.497 37.954 28.990 1.00 0.31 H new ATOM 205 N VAL A 16 83.332 38.661 31.403 1.00 0.25 N ATOM 206 CA VAL A 16 83.608 39.210 32.765 1.00 0.27 C ATOM 207 C VAL A 16 82.392 38.984 33.680 1.00 0.27 C ATOM 208 O VAL A 16 82.536 38.758 34.868 1.00 0.31 O ATOM 209 CB VAL A 16 83.932 40.712 32.670 1.00 0.31 C ATOM 210 CG1 VAL A 16 82.662 41.518 32.382 1.00 0.33 C ATOM 211 CG2 VAL A 16 84.540 41.185 33.992 1.00 0.39 C ATOM 0 H VAL A 16 83.358 39.347 30.648 1.00 0.25 H new ATOM 0 HA VAL A 16 84.467 38.692 33.190 1.00 0.27 H new ATOM 0 HB VAL A 16 84.641 40.867 31.856 1.00 0.31 H new ATOM 0 HG11 VAL A 16 82.910 42.577 32.318 1.00 0.33 H new ATOM 0 HG12 VAL A 16 82.229 41.189 31.437 1.00 0.33 H new ATOM 0 HG13 VAL A 16 81.942 41.362 33.185 1.00 0.33 H new ATOM 0 HG21 VAL A 16 84.770 42.248 33.927 1.00 0.39 H new ATOM 0 HG22 VAL A 16 83.829 41.017 34.801 1.00 0.39 H new ATOM 0 HG23 VAL A 16 85.455 40.627 34.192 1.00 0.39 H new ATOM 221 N LYS A 17 81.199 39.044 33.132 1.00 0.28 N ATOM 222 CA LYS A 17 79.968 38.837 33.956 1.00 0.32 C ATOM 223 C LYS A 17 79.724 37.337 34.184 1.00 0.32 C ATOM 224 O LYS A 17 79.287 36.932 35.247 1.00 0.39 O ATOM 225 CB LYS A 17 78.769 39.446 33.224 1.00 0.42 C ATOM 226 CG LYS A 17 77.574 39.543 34.179 1.00 0.64 C ATOM 227 CD LYS A 17 76.630 38.359 33.945 1.00 0.83 C ATOM 228 CE LYS A 17 75.972 37.957 35.268 1.00 1.69 C ATOM 229 NZ LYS A 17 76.666 36.761 35.829 1.00 2.42 N ATOM 0 H LYS A 17 81.027 39.229 32.144 1.00 0.28 H new ATOM 0 HA LYS A 17 80.099 39.321 34.924 1.00 0.32 H new ATOM 0 HB2 LYS A 17 79.026 40.436 32.846 1.00 0.42 H new ATOM 0 HB3 LYS A 17 78.508 38.833 32.361 1.00 0.42 H new ATOM 0 HG2 LYS A 17 77.921 39.545 35.212 1.00 0.64 H new ATOM 0 HG3 LYS A 17 77.043 40.481 34.019 1.00 0.64 H new ATOM 0 HD2 LYS A 17 75.867 38.628 33.215 1.00 0.83 H new ATOM 0 HD3 LYS A 17 77.183 37.516 33.532 1.00 0.83 H new ATOM 0 HE2 LYS A 17 76.021 38.784 35.976 1.00 1.69 H new ATOM 0 HE3 LYS A 17 74.917 37.736 35.109 1.00 1.69 H new ATOM 0 HZ1 LYS A 17 76.623 36.790 36.868 1.00 2.42 H new ATOM 0 HZ2 LYS A 17 76.199 35.897 35.487 1.00 2.42 H new ATOM 0 HZ3 LYS A 17 77.660 36.761 35.523 1.00 2.42 H new ATOM 243 N MET A 18 79.991 36.513 33.193 1.00 0.33 N ATOM 244 CA MET A 18 79.765 35.039 33.341 1.00 0.38 C ATOM 245 C MET A 18 80.703 34.467 34.414 1.00 0.35 C ATOM 246 O MET A 18 80.257 33.866 35.375 1.00 0.47 O ATOM 247 CB MET A 18 80.037 34.343 32.002 1.00 0.49 C ATOM 248 CG MET A 18 78.768 34.362 31.147 1.00 0.87 C ATOM 249 SD MET A 18 79.163 33.799 29.472 1.00 1.24 S ATOM 250 CE MET A 18 79.049 32.022 29.793 1.00 1.98 C ATOM 0 H MET A 18 80.357 36.802 32.286 1.00 0.33 H new ATOM 0 HA MET A 18 78.732 34.866 33.642 1.00 0.38 H new ATOM 0 HB2 MET A 18 80.849 34.846 31.477 1.00 0.49 H new ATOM 0 HB3 MET A 18 80.357 33.315 32.173 1.00 0.49 H new ATOM 0 HG2 MET A 18 78.008 33.718 31.589 1.00 0.87 H new ATOM 0 HG3 MET A 18 78.352 35.369 31.115 1.00 0.87 H new ATOM 0 HE1 MET A 18 79.243 31.473 28.872 1.00 1.98 H new ATOM 0 HE2 MET A 18 79.786 31.740 30.545 1.00 1.98 H new ATOM 0 HE3 MET A 18 78.050 31.781 30.156 1.00 1.98 H new ATOM 260 N GLY A 19 81.993 34.648 34.254 1.00 0.40 N ATOM 261 CA GLY A 19 82.964 34.114 35.260 1.00 0.49 C ATOM 262 C GLY A 19 84.380 34.561 34.892 1.00 0.52 C ATOM 263 O GLY A 19 85.098 33.861 34.202 1.00 0.74 O ATOM 0 H GLY A 19 82.415 35.143 33.469 1.00 0.40 H new ATOM 0 HA2 GLY A 19 82.706 34.473 36.256 1.00 0.49 H new ATOM 0 HA3 GLY A 19 82.911 33.026 35.290 1.00 0.49 H new ATOM 267 N ALA A 20 84.779 35.724 35.351 1.00 0.40 N ATOM 268 CA ALA A 20 86.150 36.242 35.037 1.00 0.44 C ATOM 269 C ALA A 20 86.336 37.627 35.667 1.00 0.43 C ATOM 270 O ALA A 20 85.532 38.521 35.468 1.00 0.48 O ATOM 271 CB ALA A 20 86.326 36.351 33.515 1.00 0.46 C ATOM 0 H ALA A 20 84.211 36.340 35.933 1.00 0.40 H new ATOM 0 HA ALA A 20 86.892 35.554 35.442 1.00 0.44 H new ATOM 0 HB1 ALA A 20 87.324 36.728 33.290 1.00 0.46 H new ATOM 0 HB2 ALA A 20 86.199 35.367 33.063 1.00 0.46 H new ATOM 0 HB3 ALA A 20 85.580 37.035 33.111 1.00 0.46 H new ATOM 277 N THR A 21 87.397 37.812 36.419 1.00 0.52 N ATOM 278 CA THR A 21 87.651 39.143 37.059 1.00 0.60 C ATOM 279 C THR A 21 88.058 40.146 35.974 1.00 0.51 C ATOM 280 O THR A 21 87.356 41.106 35.711 1.00 0.55 O ATOM 281 CB THR A 21 88.774 39.018 38.101 1.00 0.79 C ATOM 282 OG1 THR A 21 89.883 38.330 37.532 1.00 0.82 O ATOM 283 CG2 THR A 21 88.262 38.243 39.316 1.00 0.95 C ATOM 0 H THR A 21 88.098 37.098 36.617 1.00 0.52 H new ATOM 0 HA THR A 21 86.746 39.488 37.559 1.00 0.60 H new ATOM 0 HB THR A 21 89.088 40.014 38.412 1.00 0.79 H new ATOM 0 HG1 THR A 21 90.598 38.254 38.198 1.00 0.82 H new ATOM 0 HG21 THR A 21 89.059 38.155 40.054 1.00 0.95 H new ATOM 0 HG22 THR A 21 87.417 38.773 39.756 1.00 0.95 H new ATOM 0 HG23 THR A 21 87.944 37.248 39.005 1.00 0.95 H new ATOM 291 N LYS A 22 89.183 39.921 35.336 1.00 0.49 N ATOM 292 CA LYS A 22 89.637 40.847 34.254 1.00 0.49 C ATOM 293 C LYS A 22 90.223 40.049 33.074 1.00 0.56 C ATOM 294 O LYS A 22 90.886 40.603 32.214 1.00 0.79 O ATOM 295 CB LYS A 22 90.691 41.810 34.814 1.00 0.70 C ATOM 296 CG LYS A 22 90.635 43.138 34.048 1.00 0.73 C ATOM 297 CD LYS A 22 89.234 43.753 34.172 1.00 0.73 C ATOM 298 CE LYS A 22 88.489 43.618 32.837 1.00 0.71 C ATOM 299 NZ LYS A 22 87.204 42.881 33.042 1.00 0.70 N ATOM 0 H LYS A 22 89.806 39.134 35.520 1.00 0.49 H new ATOM 0 HA LYS A 22 88.782 41.418 33.892 1.00 0.49 H new ATOM 0 HB2 LYS A 22 90.512 41.983 35.875 1.00 0.70 H new ATOM 0 HB3 LYS A 22 91.684 41.369 34.726 1.00 0.70 H new ATOM 0 HG2 LYS A 22 91.381 43.828 34.443 1.00 0.73 H new ATOM 0 HG3 LYS A 22 90.878 42.973 32.998 1.00 0.73 H new ATOM 0 HD2 LYS A 22 88.676 43.253 34.963 1.00 0.73 H new ATOM 0 HD3 LYS A 22 89.311 44.804 34.452 1.00 0.73 H new ATOM 0 HE2 LYS A 22 88.289 44.605 32.421 1.00 0.71 H new ATOM 0 HE3 LYS A 22 89.111 43.088 32.116 1.00 0.71 H new ATOM 0 HZ1 LYS A 22 86.453 43.330 32.480 1.00 0.70 H new ATOM 0 HZ2 LYS A 22 87.319 41.893 32.740 1.00 0.70 H new ATOM 0 HZ3 LYS A 22 86.946 42.907 34.049 1.00 0.70 H new ATOM 313 N ALA A 23 89.968 38.759 33.013 1.00 0.56 N ATOM 314 CA ALA A 23 90.492 37.935 31.882 1.00 0.75 C ATOM 315 C ALA A 23 89.431 37.896 30.773 1.00 0.77 C ATOM 316 O ALA A 23 88.851 36.864 30.481 1.00 0.93 O ATOM 317 CB ALA A 23 90.795 36.517 32.383 1.00 0.91 C ATOM 0 H ALA A 23 89.418 38.245 33.701 1.00 0.56 H new ATOM 0 HA ALA A 23 91.411 38.369 31.489 1.00 0.75 H new ATOM 0 HB1 ALA A 23 91.177 35.914 31.559 1.00 0.91 H new ATOM 0 HB2 ALA A 23 91.541 36.563 33.176 1.00 0.91 H new ATOM 0 HB3 ALA A 23 89.882 36.065 32.770 1.00 0.91 H new ATOM 323 N ASP A 24 89.164 39.030 30.170 1.00 0.73 N ATOM 324 CA ASP A 24 88.131 39.094 29.093 1.00 0.87 C ATOM 325 C ASP A 24 88.436 40.268 28.154 1.00 1.00 C ATOM 326 O ASP A 24 89.201 40.145 27.217 1.00 1.45 O ATOM 327 CB ASP A 24 86.747 39.290 29.739 1.00 0.74 C ATOM 328 CG ASP A 24 86.791 40.460 30.732 1.00 0.52 C ATOM 329 OD1 ASP A 24 87.095 40.221 31.891 1.00 0.50 O ATOM 330 OD2 ASP A 24 86.520 41.575 30.319 1.00 0.61 O ATOM 0 H ASP A 24 89.621 39.917 30.380 1.00 0.73 H new ATOM 0 HA ASP A 24 88.140 38.168 28.517 1.00 0.87 H new ATOM 0 HB2 ASP A 24 86.001 39.485 28.968 1.00 0.74 H new ATOM 0 HB3 ASP A 24 86.444 38.378 30.253 1.00 0.74 H new TER 335 ASP A 24