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 5 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 8 MET CE :methyl -152:sc=-0.00144 (180deg=-0.602) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 1 GLN N :NH3+ 142:sc= 0.0546 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.575 X(o=-0.57,f=-0.43) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 1.3 (180deg=1.1) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.384 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 81.359 35.581 14.312 1.00 1.35 N ATOM 2 CA GLN A 1 82.083 36.386 15.341 1.00 0.98 C ATOM 3 C GLN A 1 82.826 35.454 16.310 1.00 0.89 C ATOM 4 O GLN A 1 82.519 34.278 16.423 1.00 1.15 O ATOM 5 CB GLN A 1 81.075 37.239 16.121 1.00 1.17 C ATOM 6 CG GLN A 1 81.171 38.699 15.664 1.00 1.14 C ATOM 7 CD GLN A 1 80.301 38.909 14.423 1.00 1.67 C ATOM 8 OE1 GLN A 1 80.725 38.642 13.316 1.00 2.13 O ATOM 9 NE2 GLN A 1 79.092 39.380 14.558 1.00 2.12 N ATOM 0 H1 GLN A 1 80.443 36.027 14.104 1.00 1.35 H new ATOM 0 H2 GLN A 1 81.928 35.537 13.442 1.00 1.35 H new ATOM 0 H3 GLN A 1 81.202 34.618 14.672 1.00 1.35 H new ATOM 0 HA GLN A 1 82.806 37.034 14.846 1.00 0.98 H new ATOM 0 HB2 GLN A 1 80.065 36.863 15.960 1.00 1.17 H new ATOM 0 HB3 GLN A 1 81.275 37.169 17.190 1.00 1.17 H new ATOM 0 HG2 GLN A 1 80.845 39.363 16.465 1.00 1.14 H new ATOM 0 HG3 GLN A 1 82.207 38.953 15.441 1.00 1.14 H new ATOM 0 HE21 GLN A 1 78.733 39.605 15.486 1.00 2.12 H new ATOM 0 HE22 GLN A 1 78.506 39.523 13.736 1.00 2.12 H new ATOM 18 N GLY A 2 83.802 35.979 17.013 1.00 0.69 N ATOM 19 CA GLY A 2 84.578 35.147 17.984 1.00 0.85 C ATOM 20 C GLY A 2 85.049 36.024 19.148 1.00 0.76 C ATOM 21 O GLY A 2 84.434 36.054 20.198 1.00 0.80 O ATOM 0 H GLY A 2 84.095 36.954 16.954 1.00 0.69 H new ATOM 0 HA2 GLY A 2 83.958 34.332 18.357 1.00 0.85 H new ATOM 0 HA3 GLY A 2 85.435 34.694 17.487 1.00 0.85 H new ATOM 25 N LEU A 3 86.135 36.739 18.964 1.00 0.72 N ATOM 26 CA LEU A 3 86.657 37.624 20.052 1.00 0.65 C ATOM 27 C LEU A 3 87.401 38.821 19.434 1.00 0.58 C ATOM 28 O LEU A 3 88.561 39.066 19.720 1.00 0.75 O ATOM 29 CB LEU A 3 87.603 36.816 20.952 1.00 0.85 C ATOM 30 CG LEU A 3 87.720 37.497 22.319 1.00 0.91 C ATOM 31 CD1 LEU A 3 86.478 37.185 23.158 1.00 1.12 C ATOM 32 CD2 LEU A 3 88.963 36.975 23.042 1.00 1.15 C ATOM 0 H LEU A 3 86.683 36.747 18.104 1.00 0.72 H new ATOM 0 HA LEU A 3 85.828 37.999 20.651 1.00 0.65 H new ATOM 0 HB2 LEU A 3 87.227 35.800 21.072 1.00 0.85 H new ATOM 0 HB3 LEU A 3 88.586 36.740 20.487 1.00 0.85 H new ATOM 0 HG LEU A 3 87.802 38.575 22.179 1.00 0.91 H new ATOM 0 HD11 LEU A 3 86.564 37.671 24.130 1.00 1.12 H new ATOM 0 HD12 LEU A 3 85.590 37.555 22.645 1.00 1.12 H new ATOM 0 HD13 LEU A 3 86.394 36.107 23.297 1.00 1.12 H new ATOM 0 HD21 LEU A 3 89.048 37.459 24.015 1.00 1.15 H new ATOM 0 HD22 LEU A 3 88.879 35.897 23.179 1.00 1.15 H new ATOM 0 HD23 LEU A 3 89.850 37.197 22.448 1.00 1.15 H new ATOM 44 N GLY A 4 86.734 39.569 18.584 1.00 0.49 N ATOM 45 CA GLY A 4 87.379 40.752 17.936 1.00 0.54 C ATOM 46 C GLY A 4 87.256 41.979 18.847 1.00 0.45 C ATOM 47 O GLY A 4 87.566 41.922 20.022 1.00 0.55 O ATOM 0 H GLY A 4 85.764 39.407 18.312 1.00 0.49 H new ATOM 0 HA2 GLY A 4 88.430 40.540 17.737 1.00 0.54 H new ATOM 0 HA3 GLY A 4 86.906 40.953 16.975 1.00 0.54 H new ATOM 51 N CYS A 5 86.810 43.088 18.305 1.00 0.47 N ATOM 52 CA CYS A 5 86.667 44.333 19.123 1.00 0.50 C ATOM 53 C CYS A 5 85.312 44.341 19.842 1.00 0.39 C ATOM 54 O CYS A 5 85.230 44.650 21.018 1.00 0.44 O ATOM 55 CB CYS A 5 86.766 45.555 18.205 1.00 0.70 C ATOM 56 SG CYS A 5 86.877 47.058 19.208 1.00 0.93 S ATOM 0 H CYS A 5 86.538 43.184 17.327 1.00 0.47 H new ATOM 0 HA CYS A 5 87.462 44.365 19.868 1.00 0.50 H new ATOM 0 HB2 CYS A 5 87.642 45.469 17.561 1.00 0.70 H new ATOM 0 HB3 CYS A 5 85.894 45.604 17.552 1.00 0.70 H new ATOM 0 HG CYS A 5 86.963 48.095 18.428 1.00 0.93 H new ATOM 62 N ASP A 6 84.250 44.007 19.146 1.00 0.36 N ATOM 63 CA ASP A 6 82.898 43.999 19.785 1.00 0.36 C ATOM 64 C ASP A 6 82.745 42.759 20.676 1.00 0.30 C ATOM 65 O ASP A 6 82.194 42.836 21.757 1.00 0.36 O ATOM 66 CB ASP A 6 81.816 43.985 18.700 1.00 0.46 C ATOM 67 CG ASP A 6 80.484 44.445 19.300 1.00 0.68 C ATOM 68 OD1 ASP A 6 79.757 43.602 19.799 1.00 0.93 O ATOM 69 OD2 ASP A 6 80.215 45.634 19.251 1.00 0.83 O ATOM 0 H ASP A 6 84.263 43.740 18.162 1.00 0.36 H new ATOM 0 HA ASP A 6 82.790 44.894 20.397 1.00 0.36 H new ATOM 0 HB2 ASP A 6 82.102 44.641 17.878 1.00 0.46 H new ATOM 0 HB3 ASP A 6 81.714 42.982 18.287 1.00 0.46 H new ATOM 74 N GLU A 7 83.228 41.621 20.230 1.00 0.28 N ATOM 75 CA GLU A 7 83.103 40.372 21.047 1.00 0.34 C ATOM 76 C GLU A 7 83.893 40.528 22.350 1.00 0.33 C ATOM 77 O GLU A 7 83.386 40.241 23.420 1.00 0.41 O ATOM 78 CB GLU A 7 83.647 39.179 20.255 1.00 0.41 C ATOM 79 CG GLU A 7 82.767 38.931 19.024 1.00 0.47 C ATOM 80 CD GLU A 7 83.450 39.501 17.777 1.00 0.44 C ATOM 81 OE1 GLU A 7 84.224 38.781 17.169 1.00 0.51 O ATOM 82 OE2 GLU A 7 83.191 40.649 17.454 1.00 0.66 O ATOM 0 H GLU A 7 83.703 41.505 19.335 1.00 0.28 H new ATOM 0 HA GLU A 7 82.052 40.199 21.280 1.00 0.34 H new ATOM 0 HB2 GLU A 7 84.674 39.373 19.946 1.00 0.41 H new ATOM 0 HB3 GLU A 7 83.666 38.290 20.885 1.00 0.41 H new ATOM 0 HG2 GLU A 7 82.593 37.862 18.899 1.00 0.47 H new ATOM 0 HG3 GLU A 7 81.792 39.398 19.162 1.00 0.47 H new ATOM 89 N MET A 8 85.119 41.001 22.277 1.00 0.30 N ATOM 90 CA MET A 8 85.919 41.196 23.525 1.00 0.33 C ATOM 91 C MET A 8 85.203 42.228 24.408 1.00 0.30 C ATOM 92 O MET A 8 85.125 42.077 25.612 1.00 0.35 O ATOM 93 CB MET A 8 87.339 41.678 23.179 1.00 0.37 C ATOM 94 CG MET A 8 87.315 43.139 22.719 1.00 0.36 C ATOM 95 SD MET A 8 88.999 43.681 22.338 1.00 0.51 S ATOM 96 CE MET A 8 88.645 45.452 22.229 1.00 0.76 C ATOM 0 H MET A 8 85.594 41.258 21.412 1.00 0.30 H new ATOM 0 HA MET A 8 86.006 40.251 24.061 1.00 0.33 H new ATOM 0 HB2 MET A 8 87.986 41.576 24.050 1.00 0.37 H new ATOM 0 HB3 MET A 8 87.761 41.051 22.394 1.00 0.37 H new ATOM 0 HG2 MET A 8 86.680 43.244 21.839 1.00 0.36 H new ATOM 0 HG3 MET A 8 86.886 43.769 23.498 1.00 0.36 H new ATOM 0 HE1 MET A 8 89.355 45.924 21.550 1.00 0.76 H new ATOM 0 HE2 MET A 8 87.632 45.598 21.854 1.00 0.76 H new ATOM 0 HE3 MET A 8 88.734 45.902 23.218 1.00 0.76 H new ATOM 106 N LEU A 9 84.657 43.262 23.800 1.00 0.28 N ATOM 107 CA LEU A 9 83.918 44.306 24.568 1.00 0.31 C ATOM 108 C LEU A 9 82.729 43.649 25.283 1.00 0.33 C ATOM 109 O LEU A 9 82.464 43.924 26.440 1.00 0.40 O ATOM 110 CB LEU A 9 83.435 45.380 23.583 1.00 0.36 C ATOM 111 CG LEU A 9 82.275 46.180 24.181 1.00 0.44 C ATOM 112 CD1 LEU A 9 82.807 47.157 25.230 1.00 0.59 C ATOM 113 CD2 LEU A 9 81.576 46.961 23.067 1.00 0.52 C ATOM 0 H LEU A 9 84.696 43.422 22.793 1.00 0.28 H new ATOM 0 HA LEU A 9 84.561 44.770 25.316 1.00 0.31 H new ATOM 0 HB2 LEU A 9 84.258 46.051 23.337 1.00 0.36 H new ATOM 0 HB3 LEU A 9 83.118 44.910 22.652 1.00 0.36 H new ATOM 0 HG LEU A 9 81.568 45.497 24.653 1.00 0.44 H new ATOM 0 HD11 LEU A 9 81.978 47.724 25.653 1.00 0.59 H new ATOM 0 HD12 LEU A 9 83.309 46.602 26.023 1.00 0.59 H new ATOM 0 HD13 LEU A 9 83.515 47.842 24.763 1.00 0.59 H new ATOM 0 HD21 LEU A 9 80.749 47.533 23.487 1.00 0.52 H new ATOM 0 HD22 LEU A 9 82.287 47.642 22.599 1.00 0.52 H new ATOM 0 HD23 LEU A 9 81.194 46.266 22.320 1.00 0.52 H new ATOM 125 N GLN A 10 82.026 42.769 24.604 1.00 0.32 N ATOM 126 CA GLN A 10 80.866 42.071 25.239 1.00 0.39 C ATOM 127 C GLN A 10 81.374 41.186 26.384 1.00 0.39 C ATOM 128 O GLN A 10 80.690 40.997 27.374 1.00 0.45 O ATOM 129 CB GLN A 10 80.146 41.197 24.201 1.00 0.45 C ATOM 130 CG GLN A 10 79.516 42.075 23.109 1.00 0.47 C ATOM 131 CD GLN A 10 78.771 43.256 23.739 1.00 0.55 C ATOM 132 OE1 GLN A 10 77.670 43.106 24.227 1.00 0.72 O ATOM 133 NE2 GLN A 10 79.332 44.433 23.750 1.00 0.59 N ATOM 0 H GLN A 10 82.209 42.506 23.636 1.00 0.32 H new ATOM 0 HA GLN A 10 80.168 42.814 25.626 1.00 0.39 H new ATOM 0 HB2 GLN A 10 80.851 40.497 23.753 1.00 0.45 H new ATOM 0 HB3 GLN A 10 79.374 40.602 24.689 1.00 0.45 H new ATOM 0 HG2 GLN A 10 80.291 42.442 22.436 1.00 0.47 H new ATOM 0 HG3 GLN A 10 78.828 41.481 22.508 1.00 0.47 H new ATOM 0 HE21 GLN A 10 80.257 44.561 23.340 1.00 0.59 H new ATOM 0 HE22 GLN A 10 78.846 45.226 24.168 1.00 0.59 H new ATOM 142 N GLY A 11 82.575 40.655 26.262 1.00 0.36 N ATOM 143 CA GLY A 11 83.140 39.794 27.346 1.00 0.40 C ATOM 144 C GLY A 11 83.385 40.643 28.597 1.00 0.36 C ATOM 145 O GLY A 11 83.263 40.165 29.708 1.00 0.38 O ATOM 0 H GLY A 11 83.185 40.785 25.455 1.00 0.36 H new ATOM 0 HA2 GLY A 11 82.452 38.980 27.575 1.00 0.40 H new ATOM 0 HA3 GLY A 11 84.073 39.338 27.014 1.00 0.40 H new ATOM 149 N PHE A 12 83.711 41.904 28.423 1.00 0.36 N ATOM 150 CA PHE A 12 83.945 42.795 29.603 1.00 0.34 C ATOM 151 C PHE A 12 82.587 43.252 30.140 1.00 0.33 C ATOM 152 O PHE A 12 82.384 43.346 31.336 1.00 0.35 O ATOM 153 CB PHE A 12 84.779 44.021 29.193 1.00 0.38 C ATOM 154 CG PHE A 12 85.901 43.605 28.265 1.00 0.40 C ATOM 155 CD1 PHE A 12 86.600 42.411 28.492 1.00 0.45 C ATOM 156 CD2 PHE A 12 86.233 44.412 27.171 1.00 0.42 C ATOM 157 CE1 PHE A 12 87.627 42.026 27.624 1.00 0.50 C ATOM 158 CE2 PHE A 12 87.259 44.025 26.302 1.00 0.47 C ATOM 159 CZ PHE A 12 87.955 42.832 26.529 1.00 0.49 C ATOM 0 H PHE A 12 83.825 42.353 27.514 1.00 0.36 H new ATOM 0 HA PHE A 12 84.493 42.249 30.371 1.00 0.34 H new ATOM 0 HB2 PHE A 12 84.142 44.754 28.699 1.00 0.38 H new ATOM 0 HB3 PHE A 12 85.191 44.503 30.080 1.00 0.38 H new ATOM 0 HD1 PHE A 12 86.345 41.789 29.337 1.00 0.45 H new ATOM 0 HD2 PHE A 12 85.697 45.334 26.997 1.00 0.42 H new ATOM 0 HE1 PHE A 12 88.166 41.107 27.799 1.00 0.50 H new ATOM 0 HE2 PHE A 12 87.514 44.647 25.456 1.00 0.47 H new ATOM 0 HZ PHE A 12 88.746 42.533 25.858 1.00 0.49 H new ATOM 169 N ALA A 13 81.651 43.516 29.254 1.00 0.35 N ATOM 170 CA ALA A 13 80.287 43.948 29.684 1.00 0.37 C ATOM 171 C ALA A 13 79.631 42.822 30.497 1.00 0.35 C ATOM 172 O ALA A 13 79.016 43.063 31.520 1.00 0.40 O ATOM 173 CB ALA A 13 79.442 44.246 28.443 1.00 0.44 C ATOM 0 H ALA A 13 81.779 43.449 28.244 1.00 0.35 H new ATOM 0 HA ALA A 13 80.359 44.844 30.300 1.00 0.37 H new ATOM 0 HB1 ALA A 13 78.445 44.562 28.749 1.00 0.44 H new ATOM 0 HB2 ALA A 13 79.913 45.041 27.864 1.00 0.44 H new ATOM 0 HB3 ALA A 13 79.366 43.348 27.830 1.00 0.44 H new ATOM 179 N VAL A 14 79.769 41.593 30.049 1.00 0.33 N ATOM 180 CA VAL A 14 79.169 40.439 30.791 1.00 0.34 C ATOM 181 C VAL A 14 79.996 40.150 32.054 1.00 0.29 C ATOM 182 O VAL A 14 79.454 39.811 33.090 1.00 0.35 O ATOM 183 CB VAL A 14 79.138 39.196 29.884 1.00 0.38 C ATOM 184 CG1 VAL A 14 80.563 38.757 29.533 1.00 0.36 C ATOM 185 CG2 VAL A 14 78.424 38.052 30.609 1.00 0.43 C ATOM 0 H VAL A 14 80.273 41.341 29.199 1.00 0.33 H new ATOM 0 HA VAL A 14 78.149 40.689 31.083 1.00 0.34 H new ATOM 0 HB VAL A 14 78.605 39.445 28.966 1.00 0.38 H new ATOM 0 HG11 VAL A 14 80.525 37.877 28.891 1.00 0.36 H new ATOM 0 HG12 VAL A 14 81.074 39.565 29.010 1.00 0.36 H new ATOM 0 HG13 VAL A 14 81.105 38.516 30.447 1.00 0.36 H new ATOM 0 HG21 VAL A 14 78.402 37.172 29.967 1.00 0.43 H new ATOM 0 HG22 VAL A 14 78.957 37.816 31.530 1.00 0.43 H new ATOM 0 HG23 VAL A 14 77.404 38.353 30.847 1.00 0.43 H new ATOM 195 N ALA A 15 81.303 40.288 31.974 1.00 0.26 N ATOM 196 CA ALA A 15 82.171 40.028 33.164 1.00 0.24 C ATOM 197 C ALA A 15 81.881 41.061 34.251 1.00 0.25 C ATOM 198 O ALA A 15 81.643 40.716 35.394 1.00 0.32 O ATOM 199 CB ALA A 15 83.640 40.131 32.761 1.00 0.27 C ATOM 0 H ALA A 15 81.803 40.571 31.131 1.00 0.26 H new ATOM 0 HA ALA A 15 81.962 39.028 33.543 1.00 0.24 H new ATOM 0 HB1 ALA A 15 84.270 39.941 33.630 1.00 0.27 H new ATOM 0 HB2 ALA A 15 83.858 39.395 31.987 1.00 0.27 H new ATOM 0 HB3 ALA A 15 83.843 41.131 32.377 1.00 0.27 H new ATOM 205 N VAL A 16 81.904 42.326 33.902 1.00 0.28 N ATOM 206 CA VAL A 16 81.633 43.392 34.913 1.00 0.33 C ATOM 207 C VAL A 16 80.189 43.268 35.424 1.00 0.36 C ATOM 208 O VAL A 16 79.906 43.556 36.573 1.00 0.44 O ATOM 209 CB VAL A 16 81.864 44.778 34.285 1.00 0.38 C ATOM 210 CG1 VAL A 16 80.747 45.106 33.289 1.00 0.40 C ATOM 211 CG2 VAL A 16 81.885 45.840 35.388 1.00 0.50 C ATOM 0 H VAL A 16 82.099 42.664 32.960 1.00 0.28 H new ATOM 0 HA VAL A 16 82.314 43.273 35.756 1.00 0.33 H new ATOM 0 HB VAL A 16 82.818 44.770 33.758 1.00 0.38 H new ATOM 0 HG11 VAL A 16 80.925 46.089 32.854 1.00 0.40 H new ATOM 0 HG12 VAL A 16 80.733 44.356 32.498 1.00 0.40 H new ATOM 0 HG13 VAL A 16 79.787 45.106 33.806 1.00 0.40 H new ATOM 0 HG21 VAL A 16 82.049 46.822 34.944 1.00 0.50 H new ATOM 0 HG22 VAL A 16 80.932 45.835 35.916 1.00 0.50 H new ATOM 0 HG23 VAL A 16 82.690 45.620 36.089 1.00 0.50 H new ATOM 221 N LYS A 17 79.279 42.832 34.581 1.00 0.34 N ATOM 222 CA LYS A 17 77.856 42.674 35.011 1.00 0.40 C ATOM 223 C LYS A 17 77.734 41.466 35.951 1.00 0.41 C ATOM 224 O LYS A 17 77.012 41.510 36.932 1.00 0.50 O ATOM 225 CB LYS A 17 76.977 42.463 33.772 1.00 0.42 C ATOM 226 CG LYS A 17 75.522 42.218 34.192 1.00 0.50 C ATOM 227 CD LYS A 17 74.943 43.487 34.828 1.00 0.67 C ATOM 228 CE LYS A 17 74.027 43.106 35.994 1.00 0.91 C ATOM 229 NZ LYS A 17 74.821 43.048 37.257 1.00 1.04 N ATOM 0 H LYS A 17 79.465 42.579 33.611 1.00 0.34 H new ATOM 0 HA LYS A 17 77.529 43.569 35.540 1.00 0.40 H new ATOM 0 HB2 LYS A 17 77.034 43.337 33.123 1.00 0.42 H new ATOM 0 HB3 LYS A 17 77.345 41.614 33.196 1.00 0.42 H new ATOM 0 HG2 LYS A 17 74.927 41.931 33.325 1.00 0.50 H new ATOM 0 HG3 LYS A 17 75.473 41.391 34.900 1.00 0.50 H new ATOM 0 HD2 LYS A 17 75.750 44.129 35.181 1.00 0.67 H new ATOM 0 HD3 LYS A 17 74.385 44.056 34.085 1.00 0.67 H new ATOM 0 HE2 LYS A 17 73.223 43.836 36.091 1.00 0.91 H new ATOM 0 HE3 LYS A 17 73.560 42.140 35.802 1.00 0.91 H new ATOM 0 HZ1 LYS A 17 74.231 42.659 38.020 1.00 1.04 H new ATOM 0 HZ2 LYS A 17 75.652 42.438 37.117 1.00 1.04 H new ATOM 0 HZ3 LYS A 17 75.134 44.006 37.515 1.00 1.04 H new ATOM 243 N MET A 18 78.432 40.392 35.657 1.00 0.40 N ATOM 244 CA MET A 18 78.364 39.177 36.528 1.00 0.47 C ATOM 245 C MET A 18 79.211 39.398 37.789 1.00 0.49 C ATOM 246 O MET A 18 78.749 39.191 38.896 1.00 0.59 O ATOM 247 CB MET A 18 78.900 37.964 35.757 1.00 0.56 C ATOM 248 CG MET A 18 77.854 37.497 34.742 1.00 0.82 C ATOM 249 SD MET A 18 76.514 36.637 35.604 1.00 1.43 S ATOM 250 CE MET A 18 76.641 35.065 34.716 1.00 2.18 C ATOM 0 H MET A 18 79.047 40.307 34.848 1.00 0.40 H new ATOM 0 HA MET A 18 77.328 38.996 36.816 1.00 0.47 H new ATOM 0 HB2 MET A 18 79.826 38.226 35.245 1.00 0.56 H new ATOM 0 HB3 MET A 18 79.136 37.156 36.449 1.00 0.56 H new ATOM 0 HG2 MET A 18 77.458 38.352 34.193 1.00 0.82 H new ATOM 0 HG3 MET A 18 78.314 36.833 34.010 1.00 0.82 H new ATOM 0 HE1 MET A 18 75.891 34.371 35.095 1.00 2.18 H new ATOM 0 HE2 MET A 18 76.475 35.234 33.652 1.00 2.18 H new ATOM 0 HE3 MET A 18 77.634 34.642 34.865 1.00 2.18 H new ATOM 260 N GLY A 19 80.445 39.818 37.625 1.00 0.51 N ATOM 261 CA GLY A 19 81.333 40.058 38.804 1.00 0.62 C ATOM 262 C GLY A 19 82.119 38.784 39.125 1.00 0.69 C ATOM 263 O GLY A 19 81.918 38.170 40.158 1.00 0.87 O ATOM 0 H GLY A 19 80.875 40.005 36.719 1.00 0.51 H new ATOM 0 HA2 GLY A 19 82.020 40.877 38.593 1.00 0.62 H new ATOM 0 HA3 GLY A 19 80.736 40.356 39.666 1.00 0.62 H new ATOM 267 N ALA A 20 83.010 38.383 38.247 1.00 0.69 N ATOM 268 CA ALA A 20 83.813 37.145 38.494 1.00 0.83 C ATOM 269 C ALA A 20 85.261 37.361 38.027 1.00 0.73 C ATOM 270 O ALA A 20 86.186 37.294 38.816 1.00 0.86 O ATOM 271 CB ALA A 20 83.189 35.975 37.728 1.00 0.92 C ATOM 0 H ALA A 20 83.214 38.862 37.370 1.00 0.69 H new ATOM 0 HA ALA A 20 83.815 36.921 39.561 1.00 0.83 H new ATOM 0 HB1 ALA A 20 83.772 35.071 37.906 1.00 0.92 H new ATOM 0 HB2 ALA A 20 82.166 35.820 38.071 1.00 0.92 H new ATOM 0 HB3 ALA A 20 83.184 36.200 36.661 1.00 0.92 H new ATOM 277 N THR A 21 85.461 37.614 36.753 1.00 0.57 N ATOM 278 CA THR A 21 86.847 37.832 36.229 1.00 0.52 C ATOM 279 C THR A 21 86.822 38.876 35.092 1.00 0.42 C ATOM 280 O THR A 21 85.903 39.670 34.990 1.00 0.41 O ATOM 281 CB THR A 21 87.411 36.490 35.726 1.00 0.62 C ATOM 282 OG1 THR A 21 88.792 36.639 35.420 1.00 0.64 O ATOM 283 CG2 THR A 21 86.657 36.031 34.475 1.00 0.65 C ATOM 0 H THR A 21 84.722 37.679 36.053 1.00 0.57 H new ATOM 0 HA THR A 21 87.489 38.212 37.024 1.00 0.52 H new ATOM 0 HB THR A 21 87.287 35.741 36.508 1.00 0.62 H new ATOM 0 HG1 THR A 21 89.151 35.784 35.102 1.00 0.64 H new ATOM 0 HG21 THR A 21 87.067 35.081 34.131 1.00 0.65 H new ATOM 0 HG22 THR A 21 85.601 35.906 34.712 1.00 0.65 H new ATOM 0 HG23 THR A 21 86.766 36.779 33.690 1.00 0.65 H new ATOM 291 N LYS A 22 87.831 38.887 34.246 1.00 0.48 N ATOM 292 CA LYS A 22 87.880 39.881 33.123 1.00 0.57 C ATOM 293 C LYS A 22 86.815 39.554 32.062 1.00 0.58 C ATOM 294 O LYS A 22 86.312 40.437 31.391 1.00 0.70 O ATOM 295 CB LYS A 22 89.275 39.862 32.479 1.00 0.74 C ATOM 296 CG LYS A 22 89.549 38.489 31.853 1.00 0.81 C ATOM 297 CD LYS A 22 90.985 38.445 31.326 1.00 1.25 C ATOM 298 CE LYS A 22 91.348 37.008 30.943 1.00 1.65 C ATOM 299 NZ LYS A 22 92.099 36.367 32.063 1.00 2.17 N ATOM 0 H LYS A 22 88.624 38.247 34.287 1.00 0.48 H new ATOM 0 HA LYS A 22 87.675 40.873 33.526 1.00 0.57 H new ATOM 0 HB2 LYS A 22 89.342 40.638 31.716 1.00 0.74 H new ATOM 0 HB3 LYS A 22 90.033 40.086 33.229 1.00 0.74 H new ATOM 0 HG2 LYS A 22 89.398 37.703 32.593 1.00 0.81 H new ATOM 0 HG3 LYS A 22 88.847 38.301 31.041 1.00 0.81 H new ATOM 0 HD2 LYS A 22 91.085 39.099 30.460 1.00 1.25 H new ATOM 0 HD3 LYS A 22 91.673 38.814 32.086 1.00 1.25 H new ATOM 0 HE2 LYS A 22 90.444 36.439 30.725 1.00 1.65 H new ATOM 0 HE3 LYS A 22 91.953 37.004 30.036 1.00 1.65 H new ATOM 0 HZ1 LYS A 22 92.345 35.391 31.802 1.00 2.17 H new ATOM 0 HZ2 LYS A 22 92.969 36.905 32.250 1.00 2.17 H new ATOM 0 HZ3 LYS A 22 91.507 36.358 32.918 1.00 2.17 H new ATOM 313 N ALA A 23 86.476 38.296 31.905 1.00 0.63 N ATOM 314 CA ALA A 23 85.450 37.904 30.889 1.00 0.78 C ATOM 315 C ALA A 23 84.586 36.761 31.440 1.00 0.84 C ATOM 316 O ALA A 23 85.087 35.704 31.782 1.00 0.99 O ATOM 317 CB ALA A 23 86.153 37.447 29.608 1.00 1.04 C ATOM 0 H ALA A 23 86.868 37.521 32.440 1.00 0.63 H new ATOM 0 HA ALA A 23 84.812 38.760 30.668 1.00 0.78 H new ATOM 0 HB1 ALA A 23 85.407 37.161 28.866 1.00 1.04 H new ATOM 0 HB2 ALA A 23 86.761 38.262 29.216 1.00 1.04 H new ATOM 0 HB3 ALA A 23 86.792 36.592 29.829 1.00 1.04 H new ATOM 323 N ASP A 24 83.292 36.968 31.525 1.00 0.86 N ATOM 324 CA ASP A 24 82.383 35.901 32.051 1.00 1.04 C ATOM 325 C ASP A 24 81.167 35.760 31.131 1.00 1.25 C ATOM 326 O ASP A 24 81.292 35.447 29.962 1.00 1.57 O ATOM 327 CB ASP A 24 81.915 36.274 33.463 1.00 0.99 C ATOM 328 CG ASP A 24 83.121 36.368 34.402 1.00 0.86 C ATOM 329 OD1 ASP A 24 83.641 35.328 34.775 1.00 0.98 O ATOM 330 OD2 ASP A 24 83.503 37.478 34.733 1.00 0.72 O ATOM 0 H ASP A 24 82.826 37.833 31.252 1.00 0.86 H new ATOM 0 HA ASP A 24 82.922 34.954 32.085 1.00 1.04 H new ATOM 0 HB2 ASP A 24 81.385 37.226 33.441 1.00 0.99 H new ATOM 0 HB3 ASP A 24 81.212 35.527 33.832 1.00 0.99 H new TER 335 ASP A 24