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 -169:sc= -0.0149 (180deg=-0.0561) USER MOD Single : A 1 GLN : amide:sc= 1.17 K(o=1.2,f=-7!) USER MOD Single : A 1 GLN N :NH3+ -172:sc= 0.417 (180deg=0.383) USER MOD Single : A 10 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.28) USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 1.25 (180deg=1.2) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.181 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 2.03 (180deg=1.95) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 81.459 41.838 13.853 1.00 1.33 N ATOM 2 CA GLN A 1 82.585 40.886 14.083 1.00 1.15 C ATOM 3 C GLN A 1 82.062 39.637 14.804 1.00 1.11 C ATOM 4 O GLN A 1 82.251 38.524 14.346 1.00 1.46 O ATOM 5 CB GLN A 1 83.660 41.567 14.938 1.00 1.30 C ATOM 6 CG GLN A 1 85.051 41.244 14.379 1.00 1.81 C ATOM 7 CD GLN A 1 85.637 40.043 15.124 1.00 2.28 C ATOM 8 OE1 GLN A 1 86.466 40.203 15.996 1.00 2.82 O ATOM 9 NE2 GLN A 1 85.241 38.839 14.817 1.00 2.51 N ATOM 0 H1 GLN A 1 81.783 42.619 13.248 1.00 1.33 H new ATOM 0 H2 GLN A 1 80.674 41.341 13.386 1.00 1.33 H new ATOM 0 H3 GLN A 1 81.134 42.218 14.765 1.00 1.33 H new ATOM 0 HA GLN A 1 83.017 40.593 13.126 1.00 1.15 H new ATOM 0 HB2 GLN A 1 83.502 42.646 14.945 1.00 1.30 H new ATOM 0 HB3 GLN A 1 83.585 41.227 15.971 1.00 1.30 H new ATOM 0 HG2 GLN A 1 84.984 41.026 13.313 1.00 1.81 H new ATOM 0 HG3 GLN A 1 85.707 42.108 14.487 1.00 1.81 H new ATOM 0 HE21 GLN A 1 84.544 38.702 14.085 1.00 2.51 H new ATOM 0 HE22 GLN A 1 85.628 38.034 15.309 1.00 2.51 H new ATOM 18 N GLY A 2 81.403 39.817 15.926 1.00 1.04 N ATOM 19 CA GLY A 2 80.857 38.651 16.686 1.00 1.12 C ATOM 20 C GLY A 2 81.948 38.048 17.576 1.00 0.87 C ATOM 21 O GLY A 2 82.176 38.501 18.682 1.00 0.94 O ATOM 0 H GLY A 2 81.220 40.727 16.348 1.00 1.04 H new ATOM 0 HA2 GLY A 2 80.012 38.968 17.297 1.00 1.12 H new ATOM 0 HA3 GLY A 2 80.484 37.897 15.993 1.00 1.12 H new ATOM 25 N LEU A 3 82.616 37.025 17.099 1.00 0.71 N ATOM 26 CA LEU A 3 83.693 36.374 17.912 1.00 0.51 C ATOM 27 C LEU A 3 84.973 37.227 17.869 1.00 0.43 C ATOM 28 O LEU A 3 85.762 37.139 16.944 1.00 0.79 O ATOM 29 CB LEU A 3 83.977 34.961 17.368 1.00 0.56 C ATOM 30 CG LEU A 3 84.247 35.011 15.858 1.00 0.73 C ATOM 31 CD1 LEU A 3 85.613 34.389 15.561 1.00 0.97 C ATOM 32 CD2 LEU A 3 83.162 34.223 15.118 1.00 0.96 C ATOM 0 H LEU A 3 82.462 36.612 16.179 1.00 0.71 H new ATOM 0 HA LEU A 3 83.360 36.294 18.947 1.00 0.51 H new ATOM 0 HB2 LEU A 3 84.837 34.533 17.883 1.00 0.56 H new ATOM 0 HB3 LEU A 3 83.127 34.309 17.570 1.00 0.56 H new ATOM 0 HG LEU A 3 84.238 36.049 15.524 1.00 0.73 H new ATOM 0 HD11 LEU A 3 85.804 34.425 14.488 1.00 0.97 H new ATOM 0 HD12 LEU A 3 86.389 34.946 16.086 1.00 0.97 H new ATOM 0 HD13 LEU A 3 85.621 33.352 15.896 1.00 0.97 H new ATOM 0 HD21 LEU A 3 83.354 34.259 14.046 1.00 0.96 H new ATOM 0 HD22 LEU A 3 83.172 33.186 15.454 1.00 0.96 H new ATOM 0 HD23 LEU A 3 82.187 34.663 15.327 1.00 0.96 H new ATOM 44 N GLY A 4 85.182 38.052 18.869 1.00 0.35 N ATOM 45 CA GLY A 4 86.406 38.910 18.900 1.00 0.43 C ATOM 46 C GLY A 4 86.059 40.306 19.419 1.00 0.37 C ATOM 47 O GLY A 4 85.945 40.523 20.610 1.00 0.45 O ATOM 0 H GLY A 4 84.555 38.167 19.665 1.00 0.35 H new ATOM 0 HA2 GLY A 4 87.162 38.454 19.539 1.00 0.43 H new ATOM 0 HA3 GLY A 4 86.834 38.982 17.900 1.00 0.43 H new ATOM 51 N CYS A 5 85.904 41.252 18.524 1.00 0.37 N ATOM 52 CA CYS A 5 85.580 42.658 18.928 1.00 0.40 C ATOM 53 C CYS A 5 84.231 42.719 19.663 1.00 0.36 C ATOM 54 O CYS A 5 84.087 43.437 20.637 1.00 0.44 O ATOM 55 CB CYS A 5 85.519 43.531 17.673 1.00 0.49 C ATOM 56 SG CYS A 5 85.410 45.274 18.149 1.00 0.74 S ATOM 0 H CYS A 5 85.989 41.108 17.518 1.00 0.37 H new ATOM 0 HA CYS A 5 86.354 43.020 19.604 1.00 0.40 H new ATOM 0 HB2 CYS A 5 86.405 43.366 17.060 1.00 0.49 H new ATOM 0 HB3 CYS A 5 84.656 43.255 17.067 1.00 0.49 H new ATOM 0 HG CYS A 5 85.360 46.013 17.081 1.00 0.74 H new ATOM 62 N ASP A 6 83.246 41.984 19.206 1.00 0.32 N ATOM 63 CA ASP A 6 81.909 42.011 19.878 1.00 0.36 C ATOM 64 C ASP A 6 81.929 41.121 21.129 1.00 0.36 C ATOM 65 O ASP A 6 81.407 41.492 22.165 1.00 0.43 O ATOM 66 CB ASP A 6 80.837 41.510 18.905 1.00 0.40 C ATOM 67 CG ASP A 6 80.541 42.593 17.862 1.00 0.60 C ATOM 68 OD1 ASP A 6 79.744 43.469 18.155 1.00 0.88 O ATOM 69 OD2 ASP A 6 81.116 42.526 16.787 1.00 0.79 O ATOM 0 H ASP A 6 83.310 41.367 18.397 1.00 0.32 H new ATOM 0 HA ASP A 6 81.680 43.034 20.176 1.00 0.36 H new ATOM 0 HB2 ASP A 6 81.177 40.599 18.412 1.00 0.40 H new ATOM 0 HB3 ASP A 6 79.927 41.257 19.449 1.00 0.40 H new ATOM 74 N GLU A 7 82.522 39.951 21.040 1.00 0.34 N ATOM 75 CA GLU A 7 82.570 39.031 22.219 1.00 0.39 C ATOM 76 C GLU A 7 83.405 39.656 23.343 1.00 0.37 C ATOM 77 O GLU A 7 83.008 39.633 24.495 1.00 0.41 O ATOM 78 CB GLU A 7 83.190 37.694 21.801 1.00 0.44 C ATOM 79 CG GLU A 7 82.562 36.558 22.615 1.00 0.52 C ATOM 80 CD GLU A 7 83.261 36.439 23.974 1.00 0.55 C ATOM 81 OE1 GLU A 7 84.421 36.058 23.994 1.00 0.66 O ATOM 82 OE2 GLU A 7 82.623 36.727 24.975 1.00 0.65 O ATOM 0 H GLU A 7 82.975 39.595 20.198 1.00 0.34 H new ATOM 0 HA GLU A 7 81.555 38.865 22.582 1.00 0.39 H new ATOM 0 HB2 GLU A 7 83.029 37.524 20.736 1.00 0.44 H new ATOM 0 HB3 GLU A 7 84.268 37.716 21.961 1.00 0.44 H new ATOM 0 HG2 GLU A 7 81.498 36.748 22.759 1.00 0.52 H new ATOM 0 HG3 GLU A 7 82.647 35.618 22.069 1.00 0.52 H new ATOM 89 N MET A 8 84.551 40.221 23.025 1.00 0.37 N ATOM 90 CA MET A 8 85.396 40.854 24.088 1.00 0.39 C ATOM 91 C MET A 8 84.572 41.926 24.816 1.00 0.37 C ATOM 92 O MET A 8 84.612 42.028 26.028 1.00 0.40 O ATOM 93 CB MET A 8 86.655 41.480 23.464 1.00 0.44 C ATOM 94 CG MET A 8 86.288 42.708 22.625 1.00 0.46 C ATOM 95 SD MET A 8 87.768 43.336 21.794 1.00 0.60 S ATOM 96 CE MET A 8 87.144 45.000 21.453 1.00 1.02 C ATOM 0 H MET A 8 84.933 40.270 22.081 1.00 0.37 H new ATOM 0 HA MET A 8 85.710 40.093 24.803 1.00 0.39 H new ATOM 0 HB2 MET A 8 87.353 41.766 24.250 1.00 0.44 H new ATOM 0 HB3 MET A 8 87.162 40.744 22.839 1.00 0.44 H new ATOM 0 HG2 MET A 8 85.529 42.445 21.889 1.00 0.46 H new ATOM 0 HG3 MET A 8 85.860 43.482 23.262 1.00 0.46 H new ATOM 0 HE1 MET A 8 87.822 45.510 20.769 1.00 1.02 H new ATOM 0 HE2 MET A 8 86.155 44.932 21.000 1.00 1.02 H new ATOM 0 HE3 MET A 8 87.078 45.562 22.385 1.00 1.02 H new ATOM 106 N LEU A 9 83.806 42.703 24.080 1.00 0.37 N ATOM 107 CA LEU A 9 82.955 43.757 24.704 1.00 0.40 C ATOM 108 C LEU A 9 81.958 43.092 25.664 1.00 0.40 C ATOM 109 O LEU A 9 81.751 43.552 26.774 1.00 0.47 O ATOM 110 CB LEU A 9 82.213 44.503 23.587 1.00 0.45 C ATOM 111 CG LEU A 9 81.022 45.278 24.156 1.00 0.53 C ATOM 112 CD1 LEU A 9 81.511 46.579 24.796 1.00 0.66 C ATOM 113 CD2 LEU A 9 80.047 45.604 23.025 1.00 0.62 C ATOM 0 H LEU A 9 83.738 42.646 23.064 1.00 0.37 H new ATOM 0 HA LEU A 9 83.563 44.464 25.268 1.00 0.40 H new ATOM 0 HB2 LEU A 9 82.895 45.190 23.086 1.00 0.45 H new ATOM 0 HB3 LEU A 9 81.867 43.793 22.836 1.00 0.45 H new ATOM 0 HG LEU A 9 80.522 44.671 24.911 1.00 0.53 H new ATOM 0 HD11 LEU A 9 80.660 47.128 25.200 1.00 0.66 H new ATOM 0 HD12 LEU A 9 82.209 46.349 25.601 1.00 0.66 H new ATOM 0 HD13 LEU A 9 82.012 47.188 24.044 1.00 0.66 H new ATOM 0 HD21 LEU A 9 79.197 46.156 23.425 1.00 0.62 H new ATOM 0 HD22 LEU A 9 80.552 46.210 22.273 1.00 0.62 H new ATOM 0 HD23 LEU A 9 79.696 44.678 22.569 1.00 0.62 H new ATOM 125 N GLN A 10 81.355 42.002 25.245 1.00 0.38 N ATOM 126 CA GLN A 10 80.382 41.281 26.124 1.00 0.43 C ATOM 127 C GLN A 10 81.115 40.732 27.356 1.00 0.41 C ATOM 128 O GLN A 10 80.540 40.619 28.424 1.00 0.49 O ATOM 129 CB GLN A 10 79.745 40.118 25.350 1.00 0.51 C ATOM 130 CG GLN A 10 78.994 40.648 24.121 1.00 0.52 C ATOM 131 CD GLN A 10 77.977 41.710 24.546 1.00 0.62 C ATOM 132 OE1 GLN A 10 76.877 41.390 24.949 1.00 0.81 O ATOM 133 NE2 GLN A 10 78.299 42.972 24.471 1.00 0.63 N ATOM 0 H GLN A 10 81.497 41.581 24.327 1.00 0.38 H new ATOM 0 HA GLN A 10 79.602 41.974 26.440 1.00 0.43 H new ATOM 0 HB2 GLN A 10 80.516 39.413 25.038 1.00 0.51 H new ATOM 0 HB3 GLN A 10 79.058 39.573 25.998 1.00 0.51 H new ATOM 0 HG2 GLN A 10 79.701 41.074 23.409 1.00 0.52 H new ATOM 0 HG3 GLN A 10 78.485 39.828 23.614 1.00 0.52 H new ATOM 0 HE21 GLN A 10 79.222 43.244 24.133 1.00 0.63 H new ATOM 0 HE22 GLN A 10 77.628 43.687 24.751 1.00 0.63 H new ATOM 142 N GLY A 11 82.383 40.401 27.217 1.00 0.38 N ATOM 143 CA GLY A 11 83.163 39.868 28.375 1.00 0.41 C ATOM 144 C GLY A 11 83.367 40.973 29.416 1.00 0.35 C ATOM 145 O GLY A 11 83.425 40.708 30.599 1.00 0.39 O ATOM 0 H GLY A 11 82.908 40.480 26.346 1.00 0.38 H new ATOM 0 HA2 GLY A 11 82.636 39.026 28.824 1.00 0.41 H new ATOM 0 HA3 GLY A 11 84.128 39.494 28.034 1.00 0.41 H new ATOM 149 N PHE A 12 83.464 42.211 28.984 1.00 0.32 N ATOM 150 CA PHE A 12 83.652 43.339 29.951 1.00 0.30 C ATOM 151 C PHE A 12 82.306 43.644 30.614 1.00 0.29 C ATOM 152 O PHE A 12 82.240 43.939 31.792 1.00 0.32 O ATOM 153 CB PHE A 12 84.162 44.591 29.218 1.00 0.34 C ATOM 154 CG PHE A 12 85.245 44.215 28.229 1.00 0.36 C ATOM 155 CD1 PHE A 12 86.205 43.251 28.565 1.00 0.39 C ATOM 156 CD2 PHE A 12 85.281 44.828 26.971 1.00 0.39 C ATOM 157 CE1 PHE A 12 87.197 42.900 27.643 1.00 0.43 C ATOM 158 CE2 PHE A 12 86.272 44.475 26.049 1.00 0.43 C ATOM 159 CZ PHE A 12 87.229 43.511 26.385 1.00 0.44 C ATOM 0 H PHE A 12 83.421 42.487 28.003 1.00 0.32 H new ATOM 0 HA PHE A 12 84.387 43.055 30.704 1.00 0.30 H new ATOM 0 HB2 PHE A 12 83.337 45.077 28.697 1.00 0.34 H new ATOM 0 HB3 PHE A 12 84.552 45.310 29.939 1.00 0.34 H new ATOM 0 HD1 PHE A 12 86.179 42.779 29.536 1.00 0.39 H new ATOM 0 HD2 PHE A 12 84.544 45.573 26.712 1.00 0.39 H new ATOM 0 HE1 PHE A 12 87.938 42.158 27.902 1.00 0.43 H new ATOM 0 HE2 PHE A 12 86.298 44.947 25.078 1.00 0.43 H new ATOM 0 HZ PHE A 12 87.993 43.238 25.672 1.00 0.44 H new ATOM 169 N ALA A 13 81.233 43.555 29.859 1.00 0.31 N ATOM 170 CA ALA A 13 79.874 43.818 30.423 1.00 0.36 C ATOM 171 C ALA A 13 79.551 42.756 31.483 1.00 0.34 C ATOM 172 O ALA A 13 79.081 43.068 32.563 1.00 0.41 O ATOM 173 CB ALA A 13 78.842 43.750 29.295 1.00 0.44 C ATOM 0 H ALA A 13 81.245 43.309 28.869 1.00 0.31 H new ATOM 0 HA ALA A 13 79.848 44.806 30.882 1.00 0.36 H new ATOM 0 HB1 ALA A 13 77.848 43.941 29.699 1.00 0.44 H new ATOM 0 HB2 ALA A 13 79.077 44.501 28.541 1.00 0.44 H new ATOM 0 HB3 ALA A 13 78.865 42.760 28.840 1.00 0.44 H new ATOM 179 N VAL A 14 79.812 41.504 31.182 1.00 0.32 N ATOM 180 CA VAL A 14 79.536 40.412 32.166 1.00 0.34 C ATOM 181 C VAL A 14 80.599 40.436 33.276 1.00 0.29 C ATOM 182 O VAL A 14 80.309 40.155 34.424 1.00 0.34 O ATOM 183 CB VAL A 14 79.559 39.050 31.449 1.00 0.40 C ATOM 184 CG1 VAL A 14 80.963 38.758 30.907 1.00 0.41 C ATOM 185 CG2 VAL A 14 79.162 37.948 32.434 1.00 0.47 C ATOM 0 H VAL A 14 80.205 41.193 30.294 1.00 0.32 H new ATOM 0 HA VAL A 14 78.552 40.566 32.609 1.00 0.34 H new ATOM 0 HB VAL A 14 78.854 39.078 30.618 1.00 0.40 H new ATOM 0 HG11 VAL A 14 80.965 37.792 30.402 1.00 0.41 H new ATOM 0 HG12 VAL A 14 81.249 39.537 30.200 1.00 0.41 H new ATOM 0 HG13 VAL A 14 81.675 38.737 31.732 1.00 0.41 H new ATOM 0 HG21 VAL A 14 79.178 36.983 31.927 1.00 0.47 H new ATOM 0 HG22 VAL A 14 79.866 37.932 33.266 1.00 0.47 H new ATOM 0 HG23 VAL A 14 78.158 38.142 32.812 1.00 0.47 H new ATOM 195 N ALA A 15 81.826 40.768 32.937 1.00 0.27 N ATOM 196 CA ALA A 15 82.915 40.806 33.959 1.00 0.31 C ATOM 197 C ALA A 15 82.704 41.971 34.925 1.00 0.30 C ATOM 198 O ALA A 15 82.821 41.810 36.124 1.00 0.34 O ATOM 199 CB ALA A 15 84.264 40.972 33.265 1.00 0.45 C ATOM 0 H ALA A 15 82.117 41.015 31.991 1.00 0.27 H new ATOM 0 HA ALA A 15 82.896 39.871 34.519 1.00 0.31 H new ATOM 0 HB1 ALA A 15 85.057 40.999 34.013 1.00 0.45 H new ATOM 0 HB2 ALA A 15 84.431 40.133 32.589 1.00 0.45 H new ATOM 0 HB3 ALA A 15 84.269 41.902 32.697 1.00 0.45 H new ATOM 205 N VAL A 16 82.403 43.141 34.417 1.00 0.32 N ATOM 206 CA VAL A 16 82.193 44.314 35.318 1.00 0.39 C ATOM 207 C VAL A 16 80.989 44.050 36.237 1.00 0.41 C ATOM 208 O VAL A 16 80.953 44.502 37.367 1.00 0.52 O ATOM 209 CB VAL A 16 81.963 45.586 34.483 1.00 0.45 C ATOM 210 CG1 VAL A 16 80.585 45.544 33.816 1.00 0.45 C ATOM 211 CG2 VAL A 16 82.046 46.815 35.392 1.00 0.62 C ATOM 0 H VAL A 16 82.294 43.333 33.421 1.00 0.32 H new ATOM 0 HA VAL A 16 83.081 44.460 35.933 1.00 0.39 H new ATOM 0 HB VAL A 16 82.730 45.642 33.711 1.00 0.45 H new ATOM 0 HG11 VAL A 16 80.437 46.450 33.229 1.00 0.45 H new ATOM 0 HG12 VAL A 16 80.524 44.674 33.162 1.00 0.45 H new ATOM 0 HG13 VAL A 16 79.812 45.477 34.582 1.00 0.45 H new ATOM 0 HG21 VAL A 16 81.883 47.716 34.801 1.00 0.62 H new ATOM 0 HG22 VAL A 16 81.283 46.746 36.167 1.00 0.62 H new ATOM 0 HG23 VAL A 16 83.031 46.858 35.856 1.00 0.62 H new ATOM 221 N LYS A 17 80.013 43.312 35.759 1.00 0.39 N ATOM 222 CA LYS A 17 78.814 43.002 36.593 1.00 0.50 C ATOM 223 C LYS A 17 79.121 41.825 37.535 1.00 0.47 C ATOM 224 O LYS A 17 78.671 41.799 38.667 1.00 0.59 O ATOM 225 CB LYS A 17 77.645 42.634 35.673 1.00 0.60 C ATOM 226 CG LYS A 17 76.373 42.431 36.502 1.00 0.81 C ATOM 227 CD LYS A 17 76.078 40.933 36.633 1.00 1.05 C ATOM 228 CE LYS A 17 75.541 40.634 38.036 1.00 1.36 C ATOM 229 NZ LYS A 17 76.633 40.061 38.877 1.00 1.37 N ATOM 0 H LYS A 17 79.999 42.911 34.821 1.00 0.39 H new ATOM 0 HA LYS A 17 78.552 43.875 37.191 1.00 0.50 H new ATOM 0 HB2 LYS A 17 77.488 43.423 34.937 1.00 0.60 H new ATOM 0 HB3 LYS A 17 77.878 41.724 35.120 1.00 0.60 H new ATOM 0 HG2 LYS A 17 76.496 42.875 37.490 1.00 0.81 H new ATOM 0 HG3 LYS A 17 75.533 42.937 36.027 1.00 0.81 H new ATOM 0 HD2 LYS A 17 75.349 40.629 35.882 1.00 1.05 H new ATOM 0 HD3 LYS A 17 76.985 40.356 36.449 1.00 1.05 H new ATOM 0 HE2 LYS A 17 75.158 41.547 38.492 1.00 1.36 H new ATOM 0 HE3 LYS A 17 74.708 39.933 37.976 1.00 1.36 H new ATOM 0 HZ1 LYS A 17 76.236 39.718 39.775 1.00 1.37 H new ATOM 0 HZ2 LYS A 17 77.081 39.270 38.372 1.00 1.37 H new ATOM 0 HZ3 LYS A 17 77.344 40.795 39.071 1.00 1.37 H new ATOM 243 N MET A 18 79.872 40.848 37.073 1.00 0.38 N ATOM 244 CA MET A 18 80.202 39.668 37.933 1.00 0.42 C ATOM 245 C MET A 18 81.455 39.961 38.772 1.00 0.44 C ATOM 246 O MET A 18 81.383 40.058 39.983 1.00 0.57 O ATOM 247 CB MET A 18 80.447 38.443 37.045 1.00 0.44 C ATOM 248 CG MET A 18 79.108 37.875 36.569 1.00 0.66 C ATOM 249 SD MET A 18 78.454 36.739 37.817 1.00 1.20 S ATOM 250 CE MET A 18 79.307 35.250 37.240 1.00 1.79 C ATOM 0 H MET A 18 80.270 40.820 36.134 1.00 0.38 H new ATOM 0 HA MET A 18 79.367 39.469 38.605 1.00 0.42 H new ATOM 0 HB2 MET A 18 81.061 38.720 36.188 1.00 0.44 H new ATOM 0 HB3 MET A 18 80.998 37.684 37.600 1.00 0.44 H new ATOM 0 HG2 MET A 18 78.400 38.685 36.393 1.00 0.66 H new ATOM 0 HG3 MET A 18 79.239 37.354 35.621 1.00 0.66 H new ATOM 0 HE1 MET A 18 79.043 34.408 37.880 1.00 1.79 H new ATOM 0 HE2 MET A 18 79.008 35.034 36.214 1.00 1.79 H new ATOM 0 HE3 MET A 18 80.385 35.410 37.278 1.00 1.79 H new ATOM 260 N GLY A 19 82.599 40.105 38.139 1.00 0.39 N ATOM 261 CA GLY A 19 83.856 40.395 38.900 1.00 0.46 C ATOM 262 C GLY A 19 85.065 39.782 38.182 1.00 0.41 C ATOM 263 O GLY A 19 85.659 38.831 38.658 1.00 0.55 O ATOM 0 H GLY A 19 82.714 40.034 37.128 1.00 0.39 H new ATOM 0 HA2 GLY A 19 83.990 41.472 38.998 1.00 0.46 H new ATOM 0 HA3 GLY A 19 83.780 39.990 39.909 1.00 0.46 H new ATOM 267 N ALA A 20 85.436 40.326 37.045 1.00 0.33 N ATOM 268 CA ALA A 20 86.613 39.790 36.285 1.00 0.36 C ATOM 269 C ALA A 20 87.026 40.795 35.193 1.00 0.35 C ATOM 270 O ALA A 20 86.694 41.967 35.262 1.00 0.41 O ATOM 271 CB ALA A 20 86.235 38.448 35.645 1.00 0.38 C ATOM 0 H ALA A 20 84.971 41.122 36.609 1.00 0.33 H new ATOM 0 HA ALA A 20 87.451 39.642 36.966 1.00 0.36 H new ATOM 0 HB1 ALA A 20 87.088 38.056 35.092 1.00 0.38 H new ATOM 0 HB2 ALA A 20 85.951 37.740 36.424 1.00 0.38 H new ATOM 0 HB3 ALA A 20 85.397 38.593 34.964 1.00 0.38 H new ATOM 277 N THR A 21 87.748 40.348 34.188 1.00 0.42 N ATOM 278 CA THR A 21 88.181 41.274 33.092 1.00 0.48 C ATOM 279 C THR A 21 87.390 40.959 31.813 1.00 0.44 C ATOM 280 O THR A 21 86.506 41.701 31.429 1.00 0.53 O ATOM 281 CB THR A 21 89.687 41.108 32.832 1.00 0.61 C ATOM 282 OG1 THR A 21 89.998 39.729 32.658 1.00 0.64 O ATOM 283 CG2 THR A 21 90.475 41.665 34.021 1.00 0.75 C ATOM 0 H THR A 21 88.055 39.381 34.081 1.00 0.42 H new ATOM 0 HA THR A 21 87.986 42.304 33.391 1.00 0.48 H new ATOM 0 HB THR A 21 89.958 41.653 31.928 1.00 0.61 H new ATOM 0 HG1 THR A 21 90.958 39.629 32.491 1.00 0.64 H new ATOM 0 HG21 THR A 21 91.543 41.547 33.837 1.00 0.75 H new ATOM 0 HG22 THR A 21 90.243 42.722 34.148 1.00 0.75 H new ATOM 0 HG23 THR A 21 90.201 41.122 34.926 1.00 0.75 H new ATOM 291 N LYS A 22 87.701 39.864 31.157 1.00 0.45 N ATOM 292 CA LYS A 22 86.970 39.489 29.904 1.00 0.46 C ATOM 293 C LYS A 22 86.144 38.213 30.135 1.00 0.45 C ATOM 294 O LYS A 22 85.134 37.996 29.489 1.00 0.57 O ATOM 295 CB LYS A 22 87.980 39.249 28.776 1.00 0.57 C ATOM 296 CG LYS A 22 87.291 39.435 27.419 1.00 0.61 C ATOM 297 CD LYS A 22 86.916 38.067 26.839 1.00 0.59 C ATOM 298 CE LYS A 22 85.513 38.130 26.230 1.00 0.57 C ATOM 299 NZ LYS A 22 84.643 37.102 26.871 1.00 0.62 N ATOM 0 H LYS A 22 88.433 39.212 31.438 1.00 0.45 H new ATOM 0 HA LYS A 22 86.298 40.301 29.627 1.00 0.46 H new ATOM 0 HB2 LYS A 22 88.816 39.943 28.869 1.00 0.57 H new ATOM 0 HB3 LYS A 22 88.392 38.243 28.851 1.00 0.57 H new ATOM 0 HG2 LYS A 22 86.398 40.049 27.535 1.00 0.61 H new ATOM 0 HG3 LYS A 22 87.954 39.962 26.733 1.00 0.61 H new ATOM 0 HD2 LYS A 22 87.640 37.773 26.079 1.00 0.59 H new ATOM 0 HD3 LYS A 22 86.949 37.308 27.621 1.00 0.59 H new ATOM 0 HE2 LYS A 22 85.087 39.123 26.375 1.00 0.57 H new ATOM 0 HE3 LYS A 22 85.564 37.959 25.155 1.00 0.57 H new ATOM 0 HZ1 LYS A 22 83.722 37.076 26.388 1.00 0.62 H new ATOM 0 HZ2 LYS A 22 85.097 36.169 26.800 1.00 0.62 H new ATOM 0 HZ3 LYS A 22 84.502 37.343 27.873 1.00 0.62 H new ATOM 313 N ALA A 23 86.566 37.371 31.050 1.00 0.50 N ATOM 314 CA ALA A 23 85.815 36.110 31.332 1.00 0.56 C ATOM 315 C ALA A 23 85.773 35.869 32.847 1.00 0.53 C ATOM 316 O ALA A 23 86.787 35.931 33.522 1.00 0.67 O ATOM 317 CB ALA A 23 86.514 34.935 30.642 1.00 0.71 C ATOM 0 H ALA A 23 87.404 37.506 31.616 1.00 0.50 H new ATOM 0 HA ALA A 23 84.797 36.198 30.952 1.00 0.56 H new ATOM 0 HB1 ALA A 23 85.967 34.015 30.847 1.00 0.71 H new ATOM 0 HB2 ALA A 23 86.541 35.109 29.566 1.00 0.71 H new ATOM 0 HB3 ALA A 23 87.532 34.844 31.021 1.00 0.71 H new ATOM 323 N ASP A 24 84.606 35.600 33.383 1.00 0.52 N ATOM 324 CA ASP A 24 84.484 35.356 34.853 1.00 0.58 C ATOM 325 C ASP A 24 84.665 33.862 35.141 1.00 0.80 C ATOM 326 O ASP A 24 85.742 33.317 35.003 1.00 1.21 O ATOM 327 CB ASP A 24 83.099 35.806 35.335 1.00 0.66 C ATOM 328 CG ASP A 24 82.899 37.294 35.032 1.00 0.50 C ATOM 329 OD1 ASP A 24 83.260 38.103 35.871 1.00 0.47 O ATOM 330 OD2 ASP A 24 82.384 37.599 33.969 1.00 0.76 O ATOM 0 H ASP A 24 83.731 35.539 32.863 1.00 0.52 H new ATOM 0 HA ASP A 24 85.252 35.923 35.379 1.00 0.58 H new ATOM 0 HB2 ASP A 24 82.324 35.218 34.842 1.00 0.66 H new ATOM 0 HB3 ASP A 24 83.002 35.628 36.406 1.00 0.66 H new TER 335 ASP A 24