USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=5 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 21 THR OG1 : rot 59:sc= 1.06 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -177:sc= 2.4 (180deg=1.07) USER MOD Set 2.1: A 5 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= -0.525 K(o=-0.53,f=-0.019) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.735 X(o=-0.74,f=-0.52) USER MOD Single : A 17 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.1) USER MOD Single : A 18 MET CE :methyl -151:sc= -0.0686 (180deg=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 78.041 44.592 11.674 1.00 2.09 N ATOM 2 CA GLN A 1 78.824 43.832 12.692 1.00 1.74 C ATOM 3 C GLN A 1 80.314 43.858 12.325 1.00 1.34 C ATOM 4 O GLN A 1 80.685 43.667 11.179 1.00 1.38 O ATOM 5 CB GLN A 1 78.328 42.380 12.733 1.00 1.87 C ATOM 6 CG GLN A 1 78.628 41.764 14.106 1.00 1.74 C ATOM 7 CD GLN A 1 79.796 40.779 13.988 1.00 1.67 C ATOM 8 OE1 GLN A 1 79.651 39.709 13.432 1.00 2.43 O ATOM 9 NE2 GLN A 1 80.957 41.097 14.490 1.00 1.33 N ATOM 0 H1 GLN A 1 77.032 44.572 11.926 1.00 2.09 H new ATOM 0 H2 GLN A 1 78.372 45.578 11.647 1.00 2.09 H new ATOM 0 H3 GLN A 1 78.173 44.157 10.739 1.00 2.09 H new ATOM 0 HA GLN A 1 78.689 44.291 13.671 1.00 1.74 H new ATOM 0 HB2 GLN A 1 77.256 42.347 12.536 1.00 1.87 H new ATOM 0 HB3 GLN A 1 78.814 41.798 11.950 1.00 1.87 H new ATOM 0 HG2 GLN A 1 78.873 42.549 14.821 1.00 1.74 H new ATOM 0 HG3 GLN A 1 77.744 41.251 14.486 1.00 1.74 H new ATOM 0 HE21 GLN A 1 81.082 41.995 14.958 1.00 1.33 H new ATOM 0 HE22 GLN A 1 81.740 40.448 14.415 1.00 1.33 H new ATOM 18 N GLY A 2 81.168 44.092 13.294 1.00 1.10 N ATOM 19 CA GLY A 2 82.638 44.134 13.025 1.00 0.81 C ATOM 20 C GLY A 2 83.341 43.048 13.845 1.00 0.60 C ATOM 21 O GLY A 2 83.404 43.124 15.060 1.00 0.48 O ATOM 0 H GLY A 2 80.906 44.257 14.266 1.00 1.10 H new ATOM 0 HA2 GLY A 2 82.828 43.982 11.963 1.00 0.81 H new ATOM 0 HA3 GLY A 2 83.037 45.115 13.283 1.00 0.81 H new ATOM 25 N LEU A 3 83.867 42.040 13.187 1.00 0.75 N ATOM 26 CA LEU A 3 84.572 40.935 13.916 1.00 0.83 C ATOM 27 C LEU A 3 85.718 41.511 14.764 1.00 0.72 C ATOM 28 O LEU A 3 86.331 42.504 14.408 1.00 0.76 O ATOM 29 CB LEU A 3 85.131 39.921 12.906 1.00 1.17 C ATOM 30 CG LEU A 3 86.128 40.607 11.963 1.00 1.20 C ATOM 31 CD1 LEU A 3 87.539 40.085 12.240 1.00 1.45 C ATOM 32 CD2 LEU A 3 85.750 40.300 10.512 1.00 1.44 C ATOM 0 H LEU A 3 83.838 41.935 12.173 1.00 0.75 H new ATOM 0 HA LEU A 3 83.862 40.433 14.574 1.00 0.83 H new ATOM 0 HB2 LEU A 3 85.622 39.104 13.434 1.00 1.17 H new ATOM 0 HB3 LEU A 3 84.316 39.484 12.330 1.00 1.17 H new ATOM 0 HG LEU A 3 86.100 41.684 12.129 1.00 1.20 H new ATOM 0 HD11 LEU A 3 88.246 40.573 11.569 1.00 1.45 H new ATOM 0 HD12 LEU A 3 87.811 40.301 13.273 1.00 1.45 H new ATOM 0 HD13 LEU A 3 87.567 39.008 12.075 1.00 1.45 H new ATOM 0 HD21 LEU A 3 86.458 40.787 9.841 1.00 1.44 H new ATOM 0 HD22 LEU A 3 85.778 39.223 10.349 1.00 1.44 H new ATOM 0 HD23 LEU A 3 84.745 40.672 10.311 1.00 1.44 H new ATOM 44 N GLY A 4 86.002 40.897 15.887 1.00 0.79 N ATOM 45 CA GLY A 4 87.096 41.399 16.772 1.00 0.94 C ATOM 46 C GLY A 4 86.508 42.328 17.833 1.00 0.80 C ATOM 47 O GLY A 4 86.591 42.062 19.017 1.00 0.94 O ATOM 0 H GLY A 4 85.520 40.066 16.229 1.00 0.79 H new ATOM 0 HA2 GLY A 4 87.606 40.562 17.249 1.00 0.94 H new ATOM 0 HA3 GLY A 4 87.841 41.931 16.181 1.00 0.94 H new ATOM 51 N CYS A 5 85.917 43.418 17.409 1.00 0.67 N ATOM 52 CA CYS A 5 85.316 44.392 18.370 1.00 0.77 C ATOM 53 C CYS A 5 84.056 43.794 19.015 1.00 0.60 C ATOM 54 O CYS A 5 83.868 43.883 20.215 1.00 0.77 O ATOM 55 CB CYS A 5 84.951 45.670 17.615 1.00 0.89 C ATOM 56 SG CYS A 5 84.307 46.901 18.775 1.00 1.30 S ATOM 0 H CYS A 5 85.825 43.676 16.427 1.00 0.67 H new ATOM 0 HA CYS A 5 86.036 44.617 19.157 1.00 0.77 H new ATOM 0 HB2 CYS A 5 85.828 46.064 17.102 1.00 0.89 H new ATOM 0 HB3 CYS A 5 84.206 45.452 16.850 1.00 0.89 H new ATOM 0 HG CYS A 5 84.000 47.987 18.129 1.00 1.30 H new ATOM 62 N ASP A 6 83.196 43.187 18.229 1.00 0.39 N ATOM 63 CA ASP A 6 81.950 42.582 18.796 1.00 0.43 C ATOM 64 C ASP A 6 82.310 41.356 19.646 1.00 0.33 C ATOM 65 O ASP A 6 81.766 41.156 20.717 1.00 0.41 O ATOM 66 CB ASP A 6 81.020 42.154 17.655 1.00 0.62 C ATOM 67 CG ASP A 6 80.277 43.375 17.104 1.00 0.98 C ATOM 68 OD1 ASP A 6 79.349 43.825 17.755 1.00 1.24 O ATOM 69 OD2 ASP A 6 80.646 43.835 16.036 1.00 1.24 O ATOM 0 H ASP A 6 83.305 43.085 17.220 1.00 0.39 H new ATOM 0 HA ASP A 6 81.446 43.320 19.420 1.00 0.43 H new ATOM 0 HB2 ASP A 6 81.598 41.680 16.861 1.00 0.62 H new ATOM 0 HB3 ASP A 6 80.305 41.414 18.015 1.00 0.62 H new ATOM 74 N GLU A 7 83.220 40.537 19.170 1.00 0.39 N ATOM 75 CA GLU A 7 83.621 39.314 19.933 1.00 0.59 C ATOM 76 C GLU A 7 84.316 39.711 21.242 1.00 0.65 C ATOM 77 O GLU A 7 83.969 39.218 22.302 1.00 0.70 O ATOM 78 CB GLU A 7 84.571 38.468 19.078 1.00 0.86 C ATOM 79 CG GLU A 7 83.765 37.698 18.024 1.00 1.01 C ATOM 80 CD GLU A 7 83.779 38.464 16.697 1.00 1.05 C ATOM 81 OE1 GLU A 7 84.695 38.248 15.920 1.00 1.25 O ATOM 82 OE2 GLU A 7 82.877 39.257 16.480 1.00 1.10 O ATOM 0 H GLU A 7 83.703 40.666 18.281 1.00 0.39 H new ATOM 0 HA GLU A 7 82.730 38.733 20.171 1.00 0.59 H new ATOM 0 HB2 GLU A 7 85.307 39.108 18.592 1.00 0.86 H new ATOM 0 HB3 GLU A 7 85.122 37.771 19.710 1.00 0.86 H new ATOM 0 HG2 GLU A 7 84.188 36.703 17.885 1.00 1.01 H new ATOM 0 HG3 GLU A 7 82.739 37.563 18.365 1.00 1.01 H new ATOM 89 N MET A 8 85.286 40.599 21.184 1.00 0.77 N ATOM 90 CA MET A 8 85.992 41.028 22.434 1.00 1.01 C ATOM 91 C MET A 8 84.987 41.685 23.391 1.00 0.92 C ATOM 92 O MET A 8 85.062 41.511 24.593 1.00 1.05 O ATOM 93 CB MET A 8 87.118 42.018 22.091 1.00 1.23 C ATOM 94 CG MET A 8 86.535 43.381 21.702 1.00 1.16 C ATOM 95 SD MET A 8 87.879 44.501 21.239 1.00 1.52 S ATOM 96 CE MET A 8 87.034 46.049 21.642 1.00 1.66 C ATOM 0 H MET A 8 85.616 41.042 20.327 1.00 0.77 H new ATOM 0 HA MET A 8 86.430 40.154 22.917 1.00 1.01 H new ATOM 0 HB2 MET A 8 87.784 42.131 22.947 1.00 1.23 H new ATOM 0 HB3 MET A 8 87.718 41.625 21.270 1.00 1.23 H new ATOM 0 HG2 MET A 8 85.839 43.267 20.871 1.00 1.16 H new ATOM 0 HG3 MET A 8 85.970 43.798 22.536 1.00 1.16 H new ATOM 0 HE1 MET A 8 87.694 46.890 21.429 1.00 1.66 H new ATOM 0 HE2 MET A 8 86.129 46.137 21.041 1.00 1.66 H new ATOM 0 HE3 MET A 8 86.769 46.054 22.699 1.00 1.66 H new ATOM 106 N LEU A 9 84.042 42.424 22.855 1.00 0.78 N ATOM 107 CA LEU A 9 83.014 43.093 23.704 1.00 0.85 C ATOM 108 C LEU A 9 82.231 42.030 24.487 1.00 0.71 C ATOM 109 O LEU A 9 81.941 42.202 25.658 1.00 0.85 O ATOM 110 CB LEU A 9 82.075 43.887 22.786 1.00 0.89 C ATOM 111 CG LEU A 9 80.735 44.146 23.478 1.00 1.00 C ATOM 112 CD1 LEU A 9 80.920 45.171 24.599 1.00 1.27 C ATOM 113 CD2 LEU A 9 79.737 44.687 22.454 1.00 1.12 C ATOM 0 H LEU A 9 83.942 42.591 21.854 1.00 0.78 H new ATOM 0 HA LEU A 9 83.484 43.770 24.417 1.00 0.85 H new ATOM 0 HB2 LEU A 9 82.539 44.835 22.515 1.00 0.89 H new ATOM 0 HB3 LEU A 9 81.911 43.336 21.860 1.00 0.89 H new ATOM 0 HG LEU A 9 80.360 43.215 23.902 1.00 1.00 H new ATOM 0 HD11 LEU A 9 79.963 45.352 25.088 1.00 1.27 H new ATOM 0 HD12 LEU A 9 81.634 44.788 25.328 1.00 1.27 H new ATOM 0 HD13 LEU A 9 81.295 46.105 24.180 1.00 1.27 H new ATOM 0 HD21 LEU A 9 78.780 44.873 22.942 1.00 1.12 H new ATOM 0 HD22 LEU A 9 80.117 45.618 22.032 1.00 1.12 H new ATOM 0 HD23 LEU A 9 79.602 43.956 21.657 1.00 1.12 H new ATOM 125 N GLN A 10 81.901 40.930 23.849 1.00 0.48 N ATOM 126 CA GLN A 10 81.147 39.843 24.547 1.00 0.43 C ATOM 127 C GLN A 10 81.988 39.289 25.707 1.00 0.51 C ATOM 128 O GLN A 10 81.451 38.865 26.714 1.00 0.52 O ATOM 129 CB GLN A 10 80.831 38.714 23.557 1.00 0.49 C ATOM 130 CG GLN A 10 79.883 39.224 22.462 1.00 0.57 C ATOM 131 CD GLN A 10 78.687 39.946 23.092 1.00 0.73 C ATOM 132 OE1 GLN A 10 77.743 39.318 23.528 1.00 0.94 O ATOM 133 NE2 GLN A 10 78.689 41.249 23.159 1.00 0.82 N ATOM 0 H GLN A 10 82.123 40.740 22.872 1.00 0.48 H new ATOM 0 HA GLN A 10 80.215 40.250 24.940 1.00 0.43 H new ATOM 0 HB2 GLN A 10 81.753 38.345 23.108 1.00 0.49 H new ATOM 0 HB3 GLN A 10 80.374 37.876 24.083 1.00 0.49 H new ATOM 0 HG2 GLN A 10 80.416 39.902 21.796 1.00 0.57 H new ATOM 0 HG3 GLN A 10 79.534 38.389 21.855 1.00 0.57 H new ATOM 0 HE21 GLN A 10 79.481 41.777 22.793 1.00 0.82 H new ATOM 0 HE22 GLN A 10 77.898 41.739 23.577 1.00 0.82 H new ATOM 142 N GLY A 11 83.300 39.304 25.579 1.00 0.67 N ATOM 143 CA GLY A 11 84.177 38.792 26.679 1.00 0.87 C ATOM 144 C GLY A 11 84.070 39.719 27.895 1.00 0.93 C ATOM 145 O GLY A 11 84.179 39.281 29.026 1.00 1.02 O ATOM 0 H GLY A 11 83.797 39.650 24.758 1.00 0.67 H new ATOM 0 HA2 GLY A 11 83.880 37.780 26.953 1.00 0.87 H new ATOM 0 HA3 GLY A 11 85.211 38.740 26.339 1.00 0.87 H new ATOM 149 N PHE A 12 83.838 40.992 27.671 1.00 0.96 N ATOM 150 CA PHE A 12 83.700 41.950 28.812 1.00 1.12 C ATOM 151 C PHE A 12 82.274 41.842 29.357 1.00 0.97 C ATOM 152 O PHE A 12 82.051 41.879 30.553 1.00 1.04 O ATOM 153 CB PHE A 12 83.962 43.390 28.338 1.00 1.34 C ATOM 154 CG PHE A 12 85.119 43.422 27.361 1.00 1.42 C ATOM 155 CD1 PHE A 12 86.274 42.665 27.605 1.00 1.52 C ATOM 156 CD2 PHE A 12 85.029 44.204 26.204 1.00 1.45 C ATOM 157 CE1 PHE A 12 87.334 42.693 26.693 1.00 1.64 C ATOM 158 CE2 PHE A 12 86.089 44.230 25.291 1.00 1.53 C ATOM 159 CZ PHE A 12 87.241 43.474 25.536 1.00 1.63 C ATOM 0 H PHE A 12 83.738 41.408 26.745 1.00 0.96 H new ATOM 0 HA PHE A 12 84.426 41.706 29.587 1.00 1.12 H new ATOM 0 HB2 PHE A 12 83.067 43.792 27.864 1.00 1.34 H new ATOM 0 HB3 PHE A 12 84.183 44.027 29.194 1.00 1.34 H new ATOM 0 HD1 PHE A 12 86.345 42.060 28.497 1.00 1.52 H new ATOM 0 HD2 PHE A 12 84.140 44.788 26.016 1.00 1.45 H new ATOM 0 HE1 PHE A 12 88.224 42.112 26.882 1.00 1.64 H new ATOM 0 HE2 PHE A 12 86.018 44.833 24.398 1.00 1.53 H new ATOM 0 HZ PHE A 12 88.059 43.494 24.831 1.00 1.63 H new ATOM 169 N ALA A 13 81.310 41.693 28.474 1.00 0.82 N ATOM 170 CA ALA A 13 79.886 41.562 28.903 1.00 0.79 C ATOM 171 C ALA A 13 79.714 40.279 29.728 1.00 0.60 C ATOM 172 O ALA A 13 79.060 40.277 30.754 1.00 0.65 O ATOM 173 CB ALA A 13 78.996 41.494 27.660 1.00 0.81 C ATOM 0 H ALA A 13 81.456 41.657 27.465 1.00 0.82 H new ATOM 0 HA ALA A 13 79.604 42.421 29.512 1.00 0.79 H new ATOM 0 HB1 ALA A 13 77.954 41.398 27.964 1.00 0.81 H new ATOM 0 HB2 ALA A 13 79.121 42.404 27.073 1.00 0.81 H new ATOM 0 HB3 ALA A 13 79.279 40.631 27.057 1.00 0.81 H new ATOM 179 N VAL A 14 80.304 39.190 29.285 1.00 0.48 N ATOM 180 CA VAL A 14 80.187 37.901 30.037 1.00 0.45 C ATOM 181 C VAL A 14 80.991 37.988 31.345 1.00 0.54 C ATOM 182 O VAL A 14 80.575 37.469 32.365 1.00 0.55 O ATOM 183 CB VAL A 14 80.711 36.744 29.168 1.00 0.57 C ATOM 184 CG1 VAL A 14 82.216 36.897 28.928 1.00 0.70 C ATOM 185 CG2 VAL A 14 80.447 35.412 29.876 1.00 0.73 C ATOM 0 H VAL A 14 80.862 39.141 28.433 1.00 0.48 H new ATOM 0 HA VAL A 14 79.140 37.717 30.278 1.00 0.45 H new ATOM 0 HB VAL A 14 80.193 36.764 28.209 1.00 0.57 H new ATOM 0 HG11 VAL A 14 82.572 36.071 28.312 1.00 0.70 H new ATOM 0 HG12 VAL A 14 82.409 37.840 28.417 1.00 0.70 H new ATOM 0 HG13 VAL A 14 82.740 36.888 29.884 1.00 0.70 H new ATOM 0 HG21 VAL A 14 80.818 34.593 29.260 1.00 0.73 H new ATOM 0 HG22 VAL A 14 80.959 35.404 30.838 1.00 0.73 H new ATOM 0 HG23 VAL A 14 79.375 35.290 30.034 1.00 0.73 H new ATOM 195 N ALA A 15 82.132 38.640 31.322 1.00 0.71 N ATOM 196 CA ALA A 15 82.964 38.764 32.560 1.00 0.92 C ATOM 197 C ALA A 15 82.262 39.671 33.573 1.00 0.93 C ATOM 198 O ALA A 15 82.139 39.332 34.738 1.00 0.98 O ATOM 199 CB ALA A 15 84.322 39.370 32.206 1.00 1.15 C ATOM 0 H ALA A 15 82.522 39.092 30.495 1.00 0.71 H new ATOM 0 HA ALA A 15 83.102 37.774 32.994 1.00 0.92 H new ATOM 0 HB1 ALA A 15 84.927 39.460 33.108 1.00 1.15 H new ATOM 0 HB2 ALA A 15 84.832 38.726 31.490 1.00 1.15 H new ATOM 0 HB3 ALA A 15 84.177 40.357 31.767 1.00 1.15 H new ATOM 205 N VAL A 16 81.812 40.824 33.138 1.00 0.95 N ATOM 206 CA VAL A 16 81.124 41.769 34.068 1.00 1.08 C ATOM 207 C VAL A 16 79.788 41.172 34.543 1.00 0.94 C ATOM 208 O VAL A 16 79.343 41.438 35.645 1.00 1.07 O ATOM 209 CB VAL A 16 80.884 43.112 33.357 1.00 1.23 C ATOM 210 CG1 VAL A 16 79.763 42.976 32.323 1.00 1.13 C ATOM 211 CG2 VAL A 16 80.491 44.172 34.390 1.00 1.42 C ATOM 0 H VAL A 16 81.893 41.150 32.175 1.00 0.95 H new ATOM 0 HA VAL A 16 81.757 41.935 34.940 1.00 1.08 H new ATOM 0 HB VAL A 16 81.801 43.409 32.849 1.00 1.23 H new ATOM 0 HG11 VAL A 16 79.606 43.935 31.829 1.00 1.13 H new ATOM 0 HG12 VAL A 16 80.041 42.227 31.582 1.00 1.13 H new ATOM 0 HG13 VAL A 16 78.843 42.669 32.821 1.00 1.13 H new ATOM 0 HG21 VAL A 16 80.321 45.124 33.888 1.00 1.42 H new ATOM 0 HG22 VAL A 16 79.579 43.862 34.900 1.00 1.42 H new ATOM 0 HG23 VAL A 16 81.294 44.285 35.119 1.00 1.42 H new ATOM 221 N LYS A 17 79.148 40.372 33.720 1.00 0.72 N ATOM 222 CA LYS A 17 77.841 39.760 34.113 1.00 0.66 C ATOM 223 C LYS A 17 78.071 38.533 35.010 1.00 0.59 C ATOM 224 O LYS A 17 77.326 38.302 35.947 1.00 0.65 O ATOM 225 CB LYS A 17 77.084 39.335 32.851 1.00 0.68 C ATOM 226 CG LYS A 17 75.657 38.917 33.219 1.00 1.00 C ATOM 227 CD LYS A 17 75.574 37.389 33.306 1.00 1.11 C ATOM 228 CE LYS A 17 74.617 36.987 34.433 1.00 1.22 C ATOM 229 NZ LYS A 17 75.400 36.473 35.595 1.00 1.08 N ATOM 0 H LYS A 17 79.479 40.117 32.789 1.00 0.72 H new ATOM 0 HA LYS A 17 77.258 40.495 34.668 1.00 0.66 H new ATOM 0 HB2 LYS A 17 77.059 40.158 32.136 1.00 0.68 H new ATOM 0 HB3 LYS A 17 77.602 38.507 32.366 1.00 0.68 H new ATOM 0 HG2 LYS A 17 75.372 39.361 34.173 1.00 1.00 H new ATOM 0 HG3 LYS A 17 74.955 39.287 32.472 1.00 1.00 H new ATOM 0 HD2 LYS A 17 75.227 36.979 32.357 1.00 1.11 H new ATOM 0 HD3 LYS A 17 76.564 36.971 33.490 1.00 1.11 H new ATOM 0 HE2 LYS A 17 74.016 37.844 34.737 1.00 1.22 H new ATOM 0 HE3 LYS A 17 73.925 36.222 34.081 1.00 1.22 H new ATOM 0 HZ1 LYS A 17 74.811 36.504 36.452 1.00 1.08 H new ATOM 0 HZ2 LYS A 17 75.691 35.492 35.411 1.00 1.08 H new ATOM 0 HZ3 LYS A 17 76.244 37.064 35.734 1.00 1.08 H new ATOM 243 N MET A 18 79.080 37.740 34.724 1.00 0.61 N ATOM 244 CA MET A 18 79.346 36.521 35.552 1.00 0.74 C ATOM 245 C MET A 18 79.740 36.928 36.979 1.00 0.84 C ATOM 246 O MET A 18 78.998 36.699 37.918 1.00 1.05 O ATOM 247 CB MET A 18 80.476 35.705 34.916 1.00 0.76 C ATOM 248 CG MET A 18 79.908 34.810 33.812 1.00 0.97 C ATOM 249 SD MET A 18 78.908 33.495 34.553 1.00 1.52 S ATOM 250 CE MET A 18 80.279 32.449 35.102 1.00 2.14 C ATOM 0 H MET A 18 79.730 37.886 33.952 1.00 0.61 H new ATOM 0 HA MET A 18 78.441 35.915 35.595 1.00 0.74 H new ATOM 0 HB2 MET A 18 81.232 36.373 34.503 1.00 0.76 H new ATOM 0 HB3 MET A 18 80.969 35.096 35.674 1.00 0.76 H new ATOM 0 HG2 MET A 18 79.300 35.401 33.127 1.00 0.97 H new ATOM 0 HG3 MET A 18 80.719 34.378 33.226 1.00 0.97 H new ATOM 0 HE1 MET A 18 79.960 31.407 35.112 1.00 2.14 H new ATOM 0 HE2 MET A 18 81.121 32.564 34.419 1.00 2.14 H new ATOM 0 HE3 MET A 18 80.583 32.745 36.106 1.00 2.14 H new ATOM 260 N GLY A 19 80.895 37.529 37.149 1.00 0.89 N ATOM 261 CA GLY A 19 81.334 37.952 38.518 1.00 1.18 C ATOM 262 C GLY A 19 82.862 37.901 38.620 1.00 0.77 C ATOM 263 O GLY A 19 83.412 37.192 39.443 1.00 0.78 O ATOM 0 H GLY A 19 81.552 37.745 36.399 1.00 0.89 H new ATOM 0 HA2 GLY A 19 80.981 38.962 38.725 1.00 1.18 H new ATOM 0 HA3 GLY A 19 80.890 37.299 39.269 1.00 1.18 H new ATOM 267 N ALA A 20 83.545 38.655 37.792 1.00 0.74 N ATOM 268 CA ALA A 20 85.040 38.672 37.827 1.00 0.80 C ATOM 269 C ALA A 20 85.542 40.123 37.799 1.00 1.09 C ATOM 270 O ALA A 20 84.858 41.018 37.332 1.00 1.30 O ATOM 271 CB ALA A 20 85.584 37.920 36.611 1.00 0.80 C ATOM 0 H ALA A 20 83.126 39.264 37.089 1.00 0.74 H new ATOM 0 HA ALA A 20 85.386 38.189 38.741 1.00 0.80 H new ATOM 0 HB1 ALA A 20 86.674 37.931 36.634 1.00 0.80 H new ATOM 0 HB2 ALA A 20 85.231 36.889 36.633 1.00 0.80 H new ATOM 0 HB3 ALA A 20 85.236 38.404 35.698 1.00 0.80 H new ATOM 277 N THR A 21 86.735 40.360 38.296 1.00 1.36 N ATOM 278 CA THR A 21 87.295 41.751 38.305 1.00 1.79 C ATOM 279 C THR A 21 87.511 42.240 36.862 1.00 1.86 C ATOM 280 O THR A 21 87.279 43.396 36.555 1.00 2.18 O ATOM 281 CB THR A 21 88.628 41.770 39.078 1.00 2.17 C ATOM 282 OG1 THR A 21 89.115 43.105 39.158 1.00 2.59 O ATOM 283 CG2 THR A 21 89.667 40.893 38.371 1.00 2.23 C ATOM 0 H THR A 21 87.346 39.648 38.697 1.00 1.36 H new ATOM 0 HA THR A 21 86.589 42.419 38.799 1.00 1.79 H new ATOM 0 HB THR A 21 88.456 41.379 40.081 1.00 2.17 H new ATOM 0 HG1 THR A 21 88.452 43.668 39.610 1.00 2.59 H new ATOM 0 HG21 THR A 21 90.603 40.917 38.929 1.00 2.23 H new ATOM 0 HG22 THR A 21 89.302 39.867 38.318 1.00 2.23 H new ATOM 0 HG23 THR A 21 89.836 41.270 37.363 1.00 2.23 H new ATOM 291 N LYS A 22 87.947 41.371 35.979 1.00 1.65 N ATOM 292 CA LYS A 22 88.177 41.779 34.557 1.00 1.76 C ATOM 293 C LYS A 22 87.786 40.631 33.620 1.00 1.37 C ATOM 294 O LYS A 22 86.989 40.803 32.716 1.00 1.33 O ATOM 295 CB LYS A 22 89.657 42.127 34.356 1.00 2.21 C ATOM 296 CG LYS A 22 89.880 43.617 34.640 1.00 2.68 C ATOM 297 CD LYS A 22 90.578 43.784 35.993 1.00 3.01 C ATOM 298 CE LYS A 22 90.277 45.175 36.559 1.00 3.37 C ATOM 299 NZ LYS A 22 89.069 45.106 37.432 1.00 3.12 N ATOM 0 H LYS A 22 88.154 40.393 36.184 1.00 1.65 H new ATOM 0 HA LYS A 22 87.566 42.652 34.329 1.00 1.76 H new ATOM 0 HB2 LYS A 22 90.276 41.524 35.020 1.00 2.21 H new ATOM 0 HB3 LYS A 22 89.961 41.892 33.336 1.00 2.21 H new ATOM 0 HG2 LYS A 22 90.485 44.061 33.850 1.00 2.68 H new ATOM 0 HG3 LYS A 22 88.926 44.143 34.645 1.00 2.68 H new ATOM 0 HD2 LYS A 22 90.236 43.016 36.687 1.00 3.01 H new ATOM 0 HD3 LYS A 22 91.654 43.653 35.877 1.00 3.01 H new ATOM 0 HE2 LYS A 22 91.131 45.540 37.130 1.00 3.37 H new ATOM 0 HE3 LYS A 22 90.112 45.882 35.746 1.00 3.37 H new ATOM 0 HZ1 LYS A 22 88.834 46.059 37.776 1.00 3.12 H new ATOM 0 HZ2 LYS A 22 88.268 44.727 36.887 1.00 3.12 H new ATOM 0 HZ3 LYS A 22 89.262 44.483 38.242 1.00 3.12 H new ATOM 313 N ALA A 23 88.344 39.465 33.835 1.00 1.37 N ATOM 314 CA ALA A 23 88.019 38.289 32.970 1.00 1.33 C ATOM 315 C ALA A 23 87.404 37.175 33.827 1.00 1.12 C ATOM 316 O ALA A 23 87.947 36.797 34.851 1.00 1.31 O ATOM 317 CB ALA A 23 89.301 37.778 32.305 1.00 1.89 C ATOM 0 H ALA A 23 89.016 39.276 34.579 1.00 1.37 H new ATOM 0 HA ALA A 23 87.305 38.588 32.202 1.00 1.33 H new ATOM 0 HB1 ALA A 23 89.067 36.921 31.674 1.00 1.89 H new ATOM 0 HB2 ALA A 23 89.735 38.570 31.695 1.00 1.89 H new ATOM 0 HB3 ALA A 23 90.015 37.479 33.073 1.00 1.89 H new ATOM 323 N ASP A 24 86.274 36.651 33.414 1.00 0.97 N ATOM 324 CA ASP A 24 85.610 35.562 34.193 1.00 0.96 C ATOM 325 C ASP A 24 85.876 34.213 33.518 1.00 1.34 C ATOM 326 O ASP A 24 86.825 33.524 33.838 1.00 1.47 O ATOM 327 CB ASP A 24 84.100 35.822 34.245 1.00 0.92 C ATOM 328 CG ASP A 24 83.477 35.033 35.399 1.00 0.99 C ATOM 329 OD1 ASP A 24 83.185 33.864 35.203 1.00 1.36 O ATOM 330 OD2 ASP A 24 83.298 35.611 36.458 1.00 1.04 O ATOM 0 H ASP A 24 85.782 36.934 32.566 1.00 0.97 H new ATOM 0 HA ASP A 24 86.011 35.543 35.206 1.00 0.96 H new ATOM 0 HB2 ASP A 24 83.910 36.887 34.376 1.00 0.92 H new ATOM 0 HB3 ASP A 24 83.639 35.530 33.302 1.00 0.92 H new TER 335 ASP A 24