USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 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 -129:sc=-0.00185 (180deg=-0.841) USER MOD Single : A 1 GLN : amide:sc= 0.252 X(o=0.25,f=-0.025) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.639 X(o=-0.64,f=-0.5) USER MOD Single : A 17 LYS NZ :NH3+ 151:sc= 1.26 (180deg=1.13) USER MOD Single : A 18 MET CE :methyl -176:sc= -0.0732 (180deg=-0.0967) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 176:sc= 1.29 (180deg=1.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 77.632 35.363 18.219 1.00 0.97 N ATOM 2 CA GLN A 1 78.807 36.138 18.713 1.00 0.73 C ATOM 3 C GLN A 1 79.843 35.176 19.311 1.00 0.77 C ATOM 4 O GLN A 1 79.572 34.481 20.276 1.00 0.91 O ATOM 5 CB GLN A 1 78.351 37.133 19.787 1.00 0.63 C ATOM 6 CG GLN A 1 77.604 38.300 19.132 1.00 0.67 C ATOM 7 CD GLN A 1 77.826 39.576 19.950 1.00 0.68 C ATOM 8 OE1 GLN A 1 77.083 39.860 20.868 1.00 0.91 O ATOM 9 NE2 GLN A 1 78.823 40.363 19.655 1.00 0.77 N ATOM 0 H1 GLN A 1 76.931 36.016 17.814 1.00 0.97 H new ATOM 0 H2 GLN A 1 77.942 34.691 17.488 1.00 0.97 H new ATOM 0 H3 GLN A 1 77.203 34.841 19.010 1.00 0.97 H new ATOM 0 HA GLN A 1 79.256 36.682 17.882 1.00 0.73 H new ATOM 0 HB2 GLN A 1 77.703 36.633 20.507 1.00 0.63 H new ATOM 0 HB3 GLN A 1 79.213 37.506 20.340 1.00 0.63 H new ATOM 0 HG2 GLN A 1 77.958 38.444 18.111 1.00 0.67 H new ATOM 0 HG3 GLN A 1 76.539 38.075 19.072 1.00 0.67 H new ATOM 0 HE21 GLN A 1 79.448 40.127 18.885 1.00 0.77 H new ATOM 0 HE22 GLN A 1 78.977 41.215 20.195 1.00 0.77 H new ATOM 18 N GLY A 2 81.027 35.136 18.746 1.00 0.81 N ATOM 19 CA GLY A 2 82.094 34.229 19.272 1.00 0.94 C ATOM 20 C GLY A 2 83.249 35.068 19.824 1.00 0.84 C ATOM 21 O GLY A 2 83.374 35.252 21.021 1.00 0.85 O ATOM 0 H GLY A 2 81.300 35.696 17.939 1.00 0.81 H new ATOM 0 HA2 GLY A 2 81.689 33.589 20.055 1.00 0.94 H new ATOM 0 HA3 GLY A 2 82.453 33.574 18.479 1.00 0.94 H new ATOM 25 N LEU A 3 84.089 35.579 18.956 1.00 0.83 N ATOM 26 CA LEU A 3 85.241 36.416 19.411 1.00 0.79 C ATOM 27 C LEU A 3 85.637 37.390 18.293 1.00 0.72 C ATOM 28 O LEU A 3 85.874 36.990 17.166 1.00 0.86 O ATOM 29 CB LEU A 3 86.430 35.511 19.755 1.00 0.99 C ATOM 30 CG LEU A 3 86.891 35.792 21.187 1.00 1.12 C ATOM 31 CD1 LEU A 3 87.404 34.498 21.823 1.00 1.67 C ATOM 32 CD2 LEU A 3 88.017 36.828 21.168 1.00 1.58 C ATOM 0 H LEU A 3 84.024 35.451 17.946 1.00 0.83 H new ATOM 0 HA LEU A 3 84.953 36.981 20.297 1.00 0.79 H new ATOM 0 HB2 LEU A 3 86.145 34.464 19.653 1.00 0.99 H new ATOM 0 HB3 LEU A 3 87.249 35.688 19.057 1.00 0.99 H new ATOM 0 HG LEU A 3 86.052 36.176 21.767 1.00 1.12 H new ATOM 0 HD11 LEU A 3 87.732 34.699 22.843 1.00 1.67 H new ATOM 0 HD12 LEU A 3 86.604 33.758 21.838 1.00 1.67 H new ATOM 0 HD13 LEU A 3 88.242 34.114 21.241 1.00 1.67 H new ATOM 0 HD21 LEU A 3 88.345 37.028 22.188 1.00 1.58 H new ATOM 0 HD22 LEU A 3 88.855 36.444 20.586 1.00 1.58 H new ATOM 0 HD23 LEU A 3 87.654 37.751 20.716 1.00 1.58 H new ATOM 44 N GLY A 4 85.706 38.664 18.598 1.00 0.61 N ATOM 45 CA GLY A 4 86.082 39.673 17.561 1.00 0.62 C ATOM 46 C GLY A 4 86.134 41.069 18.189 1.00 0.52 C ATOM 47 O GLY A 4 86.722 41.263 19.237 1.00 0.61 O ATOM 0 H GLY A 4 85.517 39.048 19.524 1.00 0.61 H new ATOM 0 HA2 GLY A 4 87.051 39.422 17.131 1.00 0.62 H new ATOM 0 HA3 GLY A 4 85.358 39.658 16.746 1.00 0.62 H new ATOM 51 N CYS A 5 85.525 42.039 17.551 1.00 0.56 N ATOM 52 CA CYS A 5 85.532 43.433 18.096 1.00 0.55 C ATOM 53 C CYS A 5 84.384 43.612 19.099 1.00 0.41 C ATOM 54 O CYS A 5 84.573 44.154 20.174 1.00 0.42 O ATOM 55 CB CYS A 5 85.365 44.428 16.943 1.00 0.78 C ATOM 56 SG CYS A 5 85.666 46.109 17.546 1.00 1.13 S ATOM 0 H CYS A 5 85.021 41.924 16.672 1.00 0.56 H new ATOM 0 HA CYS A 5 86.479 43.615 18.605 1.00 0.55 H new ATOM 0 HB2 CYS A 5 86.061 44.189 16.139 1.00 0.78 H new ATOM 0 HB3 CYS A 5 84.360 44.354 16.528 1.00 0.78 H new ATOM 0 HG CYS A 5 85.526 46.953 16.567 1.00 1.13 H new ATOM 62 N ASP A 6 83.199 43.165 18.755 1.00 0.43 N ATOM 63 CA ASP A 6 82.035 43.312 19.683 1.00 0.40 C ATOM 64 C ASP A 6 82.050 42.195 20.734 1.00 0.28 C ATOM 65 O ASP A 6 81.722 42.421 21.884 1.00 0.33 O ATOM 66 CB ASP A 6 80.729 43.244 18.883 1.00 0.59 C ATOM 67 CG ASP A 6 79.592 43.853 19.709 1.00 0.73 C ATOM 68 OD1 ASP A 6 79.009 43.132 20.504 1.00 0.74 O ATOM 69 OD2 ASP A 6 79.324 45.030 19.534 1.00 1.00 O ATOM 0 H ASP A 6 82.989 42.704 17.870 1.00 0.43 H new ATOM 0 HA ASP A 6 82.106 44.275 20.188 1.00 0.40 H new ATOM 0 HB2 ASP A 6 80.838 43.783 17.942 1.00 0.59 H new ATOM 0 HB3 ASP A 6 80.497 42.209 18.633 1.00 0.59 H new ATOM 74 N GLU A 7 82.425 40.994 20.352 1.00 0.27 N ATOM 75 CA GLU A 7 82.451 39.862 21.332 1.00 0.28 C ATOM 76 C GLU A 7 83.486 40.150 22.424 1.00 0.32 C ATOM 77 O GLU A 7 83.216 39.965 23.598 1.00 0.40 O ATOM 78 CB GLU A 7 82.809 38.561 20.608 1.00 0.41 C ATOM 79 CG GLU A 7 81.737 38.250 19.557 1.00 0.51 C ATOM 80 CD GLU A 7 82.312 38.444 18.149 1.00 0.64 C ATOM 81 OE1 GLU A 7 82.646 39.571 17.812 1.00 0.92 O ATOM 82 OE2 GLU A 7 82.405 37.464 17.430 1.00 0.71 O ATOM 0 H GLU A 7 82.714 40.751 19.404 1.00 0.27 H new ATOM 0 HA GLU A 7 81.467 39.758 21.789 1.00 0.28 H new ATOM 0 HB2 GLU A 7 83.785 38.654 20.131 1.00 0.41 H new ATOM 0 HB3 GLU A 7 82.881 37.742 21.323 1.00 0.41 H new ATOM 0 HG2 GLU A 7 81.385 37.226 19.677 1.00 0.51 H new ATOM 0 HG3 GLU A 7 80.875 38.902 19.700 1.00 0.51 H new ATOM 89 N MET A 8 84.657 40.624 22.056 1.00 0.34 N ATOM 90 CA MET A 8 85.690 40.947 23.089 1.00 0.43 C ATOM 91 C MET A 8 85.147 42.068 23.986 1.00 0.40 C ATOM 92 O MET A 8 85.310 42.042 25.191 1.00 0.49 O ATOM 93 CB MET A 8 87.000 41.389 22.413 1.00 0.51 C ATOM 94 CG MET A 8 86.845 42.780 21.790 1.00 0.46 C ATOM 95 SD MET A 8 88.409 43.276 21.025 1.00 0.65 S ATOM 96 CE MET A 8 87.938 44.980 20.636 1.00 1.08 C ATOM 0 H MET A 8 84.938 40.799 21.091 1.00 0.34 H new ATOM 0 HA MET A 8 85.903 40.063 23.690 1.00 0.43 H new ATOM 0 HB2 MET A 8 87.807 41.401 23.146 1.00 0.51 H new ATOM 0 HB3 MET A 8 87.279 40.669 21.643 1.00 0.51 H new ATOM 0 HG2 MET A 8 86.050 42.770 21.044 1.00 0.46 H new ATOM 0 HG3 MET A 8 86.556 43.502 22.554 1.00 0.46 H new ATOM 0 HE1 MET A 8 88.155 45.187 19.588 1.00 1.08 H new ATOM 0 HE2 MET A 8 86.872 45.114 20.820 1.00 1.08 H new ATOM 0 HE3 MET A 8 88.504 45.667 21.266 1.00 1.08 H new ATOM 106 N LEU A 9 84.476 43.036 23.397 1.00 0.33 N ATOM 107 CA LEU A 9 83.888 44.158 24.185 1.00 0.38 C ATOM 108 C LEU A 9 82.869 43.586 25.179 1.00 0.40 C ATOM 109 O LEU A 9 82.831 43.976 26.333 1.00 0.48 O ATOM 110 CB LEU A 9 83.208 45.131 23.210 1.00 0.39 C ATOM 111 CG LEU A 9 82.136 45.956 23.927 1.00 0.51 C ATOM 112 CD1 LEU A 9 82.800 47.015 24.809 1.00 0.66 C ATOM 113 CD2 LEU A 9 81.252 46.644 22.886 1.00 0.60 C ATOM 0 H LEU A 9 84.313 43.091 22.392 1.00 0.33 H new ATOM 0 HA LEU A 9 84.659 44.690 24.742 1.00 0.38 H new ATOM 0 HB2 LEU A 9 83.953 45.796 22.773 1.00 0.39 H new ATOM 0 HB3 LEU A 9 82.757 44.574 22.389 1.00 0.39 H new ATOM 0 HG LEU A 9 81.530 45.299 24.551 1.00 0.51 H new ATOM 0 HD11 LEU A 9 82.032 47.599 25.317 1.00 0.66 H new ATOM 0 HD12 LEU A 9 83.434 46.527 25.549 1.00 0.66 H new ATOM 0 HD13 LEU A 9 83.408 47.675 24.190 1.00 0.66 H new ATOM 0 HD21 LEU A 9 80.486 47.233 23.391 1.00 0.60 H new ATOM 0 HD22 LEU A 9 81.863 47.299 22.265 1.00 0.60 H new ATOM 0 HD23 LEU A 9 80.775 45.891 22.259 1.00 0.60 H new ATOM 125 N GLN A 10 82.055 42.651 24.738 1.00 0.36 N ATOM 126 CA GLN A 10 81.044 42.030 25.649 1.00 0.41 C ATOM 127 C GLN A 10 81.765 41.293 26.786 1.00 0.42 C ATOM 128 O GLN A 10 81.266 41.222 27.894 1.00 0.47 O ATOM 129 CB GLN A 10 80.176 41.036 24.864 1.00 0.43 C ATOM 130 CG GLN A 10 79.342 41.776 23.808 1.00 0.44 C ATOM 131 CD GLN A 10 78.648 42.989 24.434 1.00 0.56 C ATOM 132 OE1 GLN A 10 77.653 42.851 25.117 1.00 0.72 O ATOM 133 NE2 GLN A 10 79.134 44.182 24.229 1.00 0.62 N ATOM 0 H GLN A 10 82.050 42.293 23.783 1.00 0.36 H new ATOM 0 HA GLN A 10 80.408 42.811 26.065 1.00 0.41 H new ATOM 0 HB2 GLN A 10 80.809 40.292 24.381 1.00 0.43 H new ATOM 0 HB3 GLN A 10 79.517 40.499 25.547 1.00 0.43 H new ATOM 0 HG2 GLN A 10 79.984 42.099 22.988 1.00 0.44 H new ATOM 0 HG3 GLN A 10 78.598 41.101 23.384 1.00 0.44 H new ATOM 0 HE21 GLN A 10 79.969 44.301 23.656 1.00 0.62 H new ATOM 0 HE22 GLN A 10 78.679 44.996 24.642 1.00 0.62 H new ATOM 142 N GLY A 11 82.942 40.757 26.523 1.00 0.43 N ATOM 143 CA GLY A 11 83.703 40.037 27.590 1.00 0.47 C ATOM 144 C GLY A 11 84.157 41.036 28.661 1.00 0.47 C ATOM 145 O GLY A 11 84.265 40.697 29.825 1.00 0.50 O ATOM 0 H GLY A 11 83.403 40.791 25.614 1.00 0.43 H new ATOM 0 HA2 GLY A 11 83.077 39.266 28.039 1.00 0.47 H new ATOM 0 HA3 GLY A 11 84.568 39.534 27.158 1.00 0.47 H new ATOM 149 N PHE A 12 84.405 42.268 28.278 1.00 0.46 N ATOM 150 CA PHE A 12 84.831 43.299 29.277 1.00 0.48 C ATOM 151 C PHE A 12 83.579 43.834 29.979 1.00 0.46 C ATOM 152 O PHE A 12 83.583 44.084 31.171 1.00 0.49 O ATOM 153 CB PHE A 12 85.562 44.457 28.576 1.00 0.53 C ATOM 154 CG PHE A 12 86.493 43.926 27.506 1.00 0.55 C ATOM 155 CD1 PHE A 12 87.246 42.765 27.734 1.00 0.60 C ATOM 156 CD2 PHE A 12 86.595 44.593 26.280 1.00 0.58 C ATOM 157 CE1 PHE A 12 88.096 42.275 26.737 1.00 0.64 C ATOM 158 CE2 PHE A 12 87.444 44.102 25.282 1.00 0.61 C ATOM 159 CZ PHE A 12 88.194 42.942 25.511 1.00 0.63 C ATOM 0 H PHE A 12 84.331 42.603 27.317 1.00 0.46 H new ATOM 0 HA PHE A 12 85.512 42.849 29.999 1.00 0.48 H new ATOM 0 HB2 PHE A 12 84.836 45.136 28.130 1.00 0.53 H new ATOM 0 HB3 PHE A 12 86.130 45.032 29.307 1.00 0.53 H new ATOM 0 HD1 PHE A 12 87.170 42.249 28.680 1.00 0.60 H new ATOM 0 HD2 PHE A 12 86.017 45.488 26.104 1.00 0.58 H new ATOM 0 HE1 PHE A 12 88.677 41.382 26.914 1.00 0.64 H new ATOM 0 HE2 PHE A 12 87.521 44.617 24.336 1.00 0.61 H new ATOM 0 HZ PHE A 12 88.849 42.562 24.741 1.00 0.63 H new ATOM 169 N ALA A 13 82.505 43.994 29.239 1.00 0.45 N ATOM 170 CA ALA A 13 81.229 44.496 29.830 1.00 0.46 C ATOM 171 C ALA A 13 80.689 43.468 30.832 1.00 0.41 C ATOM 172 O ALA A 13 80.329 43.807 31.944 1.00 0.43 O ATOM 173 CB ALA A 13 80.208 44.703 28.709 1.00 0.52 C ATOM 0 H ALA A 13 82.462 43.795 28.240 1.00 0.45 H new ATOM 0 HA ALA A 13 81.407 45.440 30.345 1.00 0.46 H new ATOM 0 HB1 ALA A 13 79.273 45.070 29.132 1.00 0.52 H new ATOM 0 HB2 ALA A 13 80.594 45.431 27.995 1.00 0.52 H new ATOM 0 HB3 ALA A 13 80.029 43.756 28.200 1.00 0.52 H new ATOM 179 N VAL A 14 80.638 42.213 30.444 1.00 0.39 N ATOM 180 CA VAL A 14 80.129 41.149 31.368 1.00 0.37 C ATOM 181 C VAL A 14 81.063 41.026 32.583 1.00 0.30 C ATOM 182 O VAL A 14 80.616 40.797 33.692 1.00 0.33 O ATOM 183 CB VAL A 14 80.057 39.806 30.619 1.00 0.42 C ATOM 184 CG1 VAL A 14 81.465 39.330 30.244 1.00 0.43 C ATOM 185 CG2 VAL A 14 79.392 38.757 31.512 1.00 0.45 C ATOM 0 H VAL A 14 80.928 41.881 29.524 1.00 0.39 H new ATOM 0 HA VAL A 14 79.131 41.417 31.715 1.00 0.37 H new ATOM 0 HB VAL A 14 79.472 39.942 29.709 1.00 0.42 H new ATOM 0 HG11 VAL A 14 81.399 38.379 29.715 1.00 0.43 H new ATOM 0 HG12 VAL A 14 81.940 40.071 29.601 1.00 0.43 H new ATOM 0 HG13 VAL A 14 82.059 39.201 31.149 1.00 0.43 H new ATOM 0 HG21 VAL A 14 79.341 37.806 30.981 1.00 0.45 H new ATOM 0 HG22 VAL A 14 79.976 38.633 32.424 1.00 0.45 H new ATOM 0 HG23 VAL A 14 78.384 39.084 31.768 1.00 0.45 H new ATOM 195 N ALA A 15 82.352 41.180 32.378 1.00 0.30 N ATOM 196 CA ALA A 15 83.322 41.073 33.511 1.00 0.31 C ATOM 197 C ALA A 15 83.145 42.252 34.470 1.00 0.29 C ATOM 198 O ALA A 15 83.061 42.071 35.671 1.00 0.35 O ATOM 199 CB ALA A 15 84.748 41.089 32.962 1.00 0.41 C ATOM 0 H ALA A 15 82.773 41.376 31.470 1.00 0.30 H new ATOM 0 HA ALA A 15 83.138 40.142 34.046 1.00 0.31 H new ATOM 0 HB1 ALA A 15 85.456 41.011 33.787 1.00 0.41 H new ATOM 0 HB2 ALA A 15 84.886 40.247 32.284 1.00 0.41 H new ATOM 0 HB3 ALA A 15 84.920 42.021 32.423 1.00 0.41 H new ATOM 205 N VAL A 16 83.101 43.455 33.950 1.00 0.33 N ATOM 206 CA VAL A 16 82.945 44.651 34.832 1.00 0.38 C ATOM 207 C VAL A 16 81.523 44.701 35.419 1.00 0.37 C ATOM 208 O VAL A 16 81.325 45.156 36.531 1.00 0.45 O ATOM 209 CB VAL A 16 83.238 45.931 34.030 1.00 0.48 C ATOM 210 CG1 VAL A 16 82.110 46.205 33.030 1.00 0.53 C ATOM 211 CG2 VAL A 16 83.362 47.117 34.989 1.00 0.61 C ATOM 0 H VAL A 16 83.166 43.659 32.953 1.00 0.33 H new ATOM 0 HA VAL A 16 83.655 44.579 35.656 1.00 0.38 H new ATOM 0 HB VAL A 16 84.171 45.796 33.483 1.00 0.48 H new ATOM 0 HG11 VAL A 16 82.332 47.114 32.471 1.00 0.53 H new ATOM 0 HG12 VAL A 16 82.024 45.366 32.340 1.00 0.53 H new ATOM 0 HG13 VAL A 16 81.170 46.331 33.567 1.00 0.53 H new ATOM 0 HG21 VAL A 16 83.570 48.024 34.421 1.00 0.61 H new ATOM 0 HG22 VAL A 16 82.429 47.239 35.539 1.00 0.61 H new ATOM 0 HG23 VAL A 16 84.176 46.934 35.691 1.00 0.61 H new ATOM 221 N LYS A 17 80.539 44.239 34.682 1.00 0.37 N ATOM 222 CA LYS A 17 79.132 44.258 35.192 1.00 0.43 C ATOM 223 C LYS A 17 78.951 43.183 36.273 1.00 0.39 C ATOM 224 O LYS A 17 78.303 43.414 37.280 1.00 0.48 O ATOM 225 CB LYS A 17 78.169 43.986 34.032 1.00 0.52 C ATOM 226 CG LYS A 17 76.738 44.335 34.453 1.00 0.72 C ATOM 227 CD LYS A 17 75.999 43.061 34.880 1.00 0.84 C ATOM 228 CE LYS A 17 75.086 43.369 36.071 1.00 1.06 C ATOM 229 NZ LYS A 17 75.670 42.783 37.313 1.00 0.92 N ATOM 0 H LYS A 17 80.652 43.849 33.746 1.00 0.37 H new ATOM 0 HA LYS A 17 78.919 45.236 35.624 1.00 0.43 H new ATOM 0 HB2 LYS A 17 78.456 44.577 33.162 1.00 0.52 H new ATOM 0 HB3 LYS A 17 78.226 42.938 33.738 1.00 0.52 H new ATOM 0 HG2 LYS A 17 76.755 45.050 35.276 1.00 0.72 H new ATOM 0 HG3 LYS A 17 76.212 44.812 33.626 1.00 0.72 H new ATOM 0 HD2 LYS A 17 75.410 42.674 34.048 1.00 0.84 H new ATOM 0 HD3 LYS A 17 76.716 42.286 35.150 1.00 0.84 H new ATOM 0 HE2 LYS A 17 74.971 44.447 36.185 1.00 1.06 H new ATOM 0 HE3 LYS A 17 74.092 42.959 35.896 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 75.383 43.353 38.134 1.00 0.92 H new ATOM 0 HZ2 LYS A 17 75.327 41.808 37.431 1.00 0.92 H new ATOM 0 HZ3 LYS A 17 76.707 42.779 37.240 1.00 0.92 H new ATOM 243 N MET A 18 79.512 42.013 36.070 1.00 0.34 N ATOM 244 CA MET A 18 79.372 40.917 37.081 1.00 0.38 C ATOM 245 C MET A 18 80.394 41.110 38.209 1.00 0.40 C ATOM 246 O MET A 18 80.121 40.810 39.357 1.00 0.59 O ATOM 247 CB MET A 18 79.612 39.564 36.403 1.00 0.39 C ATOM 248 CG MET A 18 78.390 39.186 35.561 1.00 0.53 C ATOM 249 SD MET A 18 77.172 38.349 36.606 1.00 0.79 S ATOM 250 CE MET A 18 77.924 36.703 36.555 1.00 1.41 C ATOM 0 H MET A 18 80.062 41.770 35.246 1.00 0.34 H new ATOM 0 HA MET A 18 78.366 40.945 37.501 1.00 0.38 H new ATOM 0 HB2 MET A 18 80.499 39.615 35.772 1.00 0.39 H new ATOM 0 HB3 MET A 18 79.799 38.797 37.155 1.00 0.39 H new ATOM 0 HG2 MET A 18 77.951 40.079 35.117 1.00 0.53 H new ATOM 0 HG3 MET A 18 78.689 38.535 34.739 1.00 0.53 H new ATOM 0 HE1 MET A 18 77.288 35.996 37.087 1.00 1.41 H new ATOM 0 HE2 MET A 18 78.033 36.385 35.518 1.00 1.41 H new ATOM 0 HE3 MET A 18 78.905 36.736 37.029 1.00 1.41 H new ATOM 260 N GLY A 19 81.568 41.603 37.889 1.00 0.36 N ATOM 261 CA GLY A 19 82.620 41.815 38.932 1.00 0.46 C ATOM 262 C GLY A 19 83.613 40.647 38.904 1.00 0.48 C ATOM 263 O GLY A 19 83.998 40.129 39.937 1.00 0.64 O ATOM 0 H GLY A 19 81.843 41.869 36.943 1.00 0.36 H new ATOM 0 HA2 GLY A 19 83.142 42.754 38.751 1.00 0.46 H new ATOM 0 HA3 GLY A 19 82.160 41.891 39.917 1.00 0.46 H new ATOM 267 N ALA A 20 84.026 40.233 37.728 1.00 0.44 N ATOM 268 CA ALA A 20 84.993 39.099 37.614 1.00 0.52 C ATOM 269 C ALA A 20 85.705 39.168 36.255 1.00 0.61 C ATOM 270 O ALA A 20 85.131 38.858 35.226 1.00 0.85 O ATOM 271 CB ALA A 20 84.237 37.772 37.736 1.00 0.53 C ATOM 0 H ALA A 20 83.731 40.636 36.839 1.00 0.44 H new ATOM 0 HA ALA A 20 85.733 39.167 38.411 1.00 0.52 H new ATOM 0 HB1 ALA A 20 84.940 36.944 37.653 1.00 0.53 H new ATOM 0 HB2 ALA A 20 83.735 37.727 38.703 1.00 0.53 H new ATOM 0 HB3 ALA A 20 83.497 37.700 36.939 1.00 0.53 H new ATOM 277 N THR A 21 86.950 39.581 36.249 1.00 0.72 N ATOM 278 CA THR A 21 87.713 39.684 34.964 1.00 0.87 C ATOM 279 C THR A 21 88.174 38.289 34.514 1.00 0.82 C ATOM 280 O THR A 21 88.143 37.973 33.339 1.00 0.93 O ATOM 281 CB THR A 21 88.934 40.595 35.161 1.00 1.12 C ATOM 282 OG1 THR A 21 88.504 41.862 35.645 1.00 1.24 O ATOM 283 CG2 THR A 21 89.661 40.783 33.827 1.00 1.36 C ATOM 0 H THR A 21 87.473 39.852 37.082 1.00 0.72 H new ATOM 0 HA THR A 21 87.065 40.108 34.197 1.00 0.87 H new ATOM 0 HB THR A 21 89.613 40.137 35.880 1.00 1.12 H new ATOM 0 HG1 THR A 21 89.282 42.444 35.773 1.00 1.24 H new ATOM 0 HG21 THR A 21 90.526 41.430 33.972 1.00 1.36 H new ATOM 0 HG22 THR A 21 89.991 39.814 33.453 1.00 1.36 H new ATOM 0 HG23 THR A 21 88.984 41.239 33.105 1.00 1.36 H new ATOM 291 N LYS A 22 88.598 37.454 35.439 1.00 0.81 N ATOM 292 CA LYS A 22 89.061 36.079 35.066 1.00 0.86 C ATOM 293 C LYS A 22 87.856 35.212 34.680 1.00 0.75 C ATOM 294 O LYS A 22 87.879 34.517 33.680 1.00 0.87 O ATOM 295 CB LYS A 22 89.794 35.443 36.253 1.00 1.02 C ATOM 296 CG LYS A 22 90.679 34.295 35.756 1.00 1.23 C ATOM 297 CD LYS A 22 89.906 32.974 35.839 1.00 1.57 C ATOM 298 CE LYS A 22 90.159 32.148 34.574 1.00 1.88 C ATOM 299 NZ LYS A 22 88.877 31.964 33.833 1.00 2.10 N ATOM 0 H LYS A 22 88.642 37.668 36.435 1.00 0.81 H new ATOM 0 HA LYS A 22 89.740 36.148 34.216 1.00 0.86 H new ATOM 0 HB2 LYS A 22 90.403 36.191 36.761 1.00 1.02 H new ATOM 0 HB3 LYS A 22 89.073 35.071 36.981 1.00 1.02 H new ATOM 0 HG2 LYS A 22 90.990 34.482 34.728 1.00 1.23 H new ATOM 0 HG3 LYS A 22 91.586 34.235 36.358 1.00 1.23 H new ATOM 0 HD2 LYS A 22 90.219 32.413 36.720 1.00 1.57 H new ATOM 0 HD3 LYS A 22 88.840 33.172 35.949 1.00 1.57 H new ATOM 0 HE2 LYS A 22 90.889 32.650 33.939 1.00 1.88 H new ATOM 0 HE3 LYS A 22 90.580 31.178 34.839 1.00 1.88 H new ATOM 0 HZ1 LYS A 22 89.061 31.462 32.941 1.00 2.10 H new ATOM 0 HZ2 LYS A 22 88.217 31.408 34.414 1.00 2.10 H new ATOM 0 HZ3 LYS A 22 88.459 32.894 33.627 1.00 2.10 H new ATOM 313 N ALA A 23 86.813 35.246 35.472 1.00 0.66 N ATOM 314 CA ALA A 23 85.596 34.427 35.168 1.00 0.65 C ATOM 315 C ALA A 23 84.782 35.103 34.050 1.00 0.61 C ATOM 316 O ALA A 23 84.836 34.689 32.906 1.00 0.85 O ATOM 317 CB ALA A 23 84.739 34.290 36.431 1.00 0.68 C ATOM 0 H ALA A 23 86.751 35.808 36.321 1.00 0.66 H new ATOM 0 HA ALA A 23 85.901 33.435 34.835 1.00 0.65 H new ATOM 0 HB1 ALA A 23 83.854 33.694 36.207 1.00 0.68 H new ATOM 0 HB2 ALA A 23 85.319 33.800 37.213 1.00 0.68 H new ATOM 0 HB3 ALA A 23 84.433 35.279 36.772 1.00 0.68 H new ATOM 323 N ASP A 24 84.031 36.136 34.371 1.00 0.49 N ATOM 324 CA ASP A 24 83.215 36.839 33.333 1.00 0.56 C ATOM 325 C ASP A 24 84.136 37.663 32.427 1.00 0.71 C ATOM 326 O ASP A 24 84.114 37.534 31.219 1.00 1.13 O ATOM 327 CB ASP A 24 82.210 37.771 34.022 1.00 0.52 C ATOM 328 CG ASP A 24 81.144 36.942 34.743 1.00 0.56 C ATOM 329 OD1 ASP A 24 81.354 36.625 35.903 1.00 0.64 O ATOM 330 OD2 ASP A 24 80.136 36.642 34.125 1.00 0.67 O ATOM 0 H ASP A 24 83.951 36.521 35.312 1.00 0.49 H new ATOM 0 HA ASP A 24 82.680 36.104 32.732 1.00 0.56 H new ATOM 0 HB2 ASP A 24 82.726 38.415 34.734 1.00 0.52 H new ATOM 0 HB3 ASP A 24 81.740 38.423 33.285 1.00 0.52 H new TER 335 ASP A 24