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 Single : A 1 GLN : amide:sc= -0.59 X(o=-0.59,f=-0.18) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 168:sc= 0 (180deg=-0.137) USER MOD Single : A 10 GLN : amide:sc= -0.734 X(o=-0.73,f=-0.36) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= 1.31 (180deg=1.14) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0357 USER MOD Single : A 22 LYS NZ :NH3+ 171:sc= 1.27 (180deg=1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 84.081 32.479 26.675 1.00 1.00 N ATOM 2 CA GLN A 1 83.576 33.848 26.367 1.00 0.71 C ATOM 3 C GLN A 1 84.303 34.395 25.131 1.00 0.63 C ATOM 4 O GLN A 1 85.476 34.728 25.185 1.00 0.72 O ATOM 5 CB GLN A 1 83.830 34.765 27.569 1.00 0.68 C ATOM 6 CG GLN A 1 82.568 34.838 28.434 1.00 0.69 C ATOM 7 CD GLN A 1 81.622 35.901 27.871 1.00 0.66 C ATOM 8 OE1 GLN A 1 80.659 35.581 27.204 1.00 0.93 O ATOM 9 NE2 GLN A 1 81.857 37.160 28.113 1.00 0.81 N ATOM 0 H1 GLN A 1 83.589 32.108 27.513 1.00 1.00 H new ATOM 0 H2 GLN A 1 83.904 31.853 25.864 1.00 1.00 H new ATOM 0 H3 GLN A 1 85.103 32.520 26.864 1.00 1.00 H new ATOM 0 HA GLN A 1 82.506 33.808 26.164 1.00 0.71 H new ATOM 0 HB2 GLN A 1 84.666 34.387 28.158 1.00 0.68 H new ATOM 0 HB3 GLN A 1 84.107 35.762 27.227 1.00 0.68 H new ATOM 0 HG2 GLN A 1 82.071 33.868 28.453 1.00 0.69 H new ATOM 0 HG3 GLN A 1 82.833 35.081 29.463 1.00 0.69 H new ATOM 0 HE21 GLN A 1 82.666 37.429 28.673 1.00 0.81 H new ATOM 0 HE22 GLN A 1 81.232 37.876 27.742 1.00 0.81 H new ATOM 18 N GLY A 2 83.612 34.484 24.017 1.00 0.60 N ATOM 19 CA GLY A 2 84.246 35.002 22.764 1.00 0.59 C ATOM 20 C GLY A 2 84.124 36.527 22.714 1.00 0.48 C ATOM 21 O GLY A 2 83.197 37.063 22.134 1.00 0.54 O ATOM 0 H GLY A 2 82.632 34.218 23.923 1.00 0.60 H new ATOM 0 HA2 GLY A 2 85.296 34.711 22.729 1.00 0.59 H new ATOM 0 HA3 GLY A 2 83.764 34.561 21.892 1.00 0.59 H new ATOM 25 N LEU A 3 85.058 37.225 23.316 1.00 0.41 N ATOM 26 CA LEU A 3 85.016 38.720 23.313 1.00 0.33 C ATOM 27 C LEU A 3 85.426 39.244 21.927 1.00 0.37 C ATOM 28 O LEU A 3 86.598 39.415 21.638 1.00 0.61 O ATOM 29 CB LEU A 3 85.982 39.258 24.378 1.00 0.35 C ATOM 30 CG LEU A 3 85.270 39.345 25.730 1.00 0.35 C ATOM 31 CD1 LEU A 3 85.244 37.965 26.388 1.00 0.49 C ATOM 32 CD2 LEU A 3 86.021 40.324 26.635 1.00 0.47 C ATOM 0 H LEU A 3 85.852 36.819 23.812 1.00 0.41 H new ATOM 0 HA LEU A 3 84.004 39.058 23.538 1.00 0.33 H new ATOM 0 HB2 LEU A 3 86.851 38.605 24.456 1.00 0.35 H new ATOM 0 HB3 LEU A 3 86.348 40.242 24.086 1.00 0.35 H new ATOM 0 HG LEU A 3 84.248 39.693 25.579 1.00 0.35 H new ATOM 0 HD11 LEU A 3 84.736 38.030 27.350 1.00 0.49 H new ATOM 0 HD12 LEU A 3 84.712 37.265 25.744 1.00 0.49 H new ATOM 0 HD13 LEU A 3 86.265 37.615 26.539 1.00 0.49 H new ATOM 0 HD21 LEU A 3 85.517 40.388 27.599 1.00 0.47 H new ATOM 0 HD22 LEU A 3 87.042 39.973 26.783 1.00 0.47 H new ATOM 0 HD23 LEU A 3 86.040 41.309 26.169 1.00 0.47 H new ATOM 44 N GLY A 4 84.464 39.495 21.069 1.00 0.37 N ATOM 45 CA GLY A 4 84.779 40.007 19.699 1.00 0.42 C ATOM 46 C GLY A 4 84.625 41.529 19.673 1.00 0.33 C ATOM 47 O GLY A 4 85.334 42.242 20.357 1.00 0.36 O ATOM 0 H GLY A 4 83.471 39.366 21.261 1.00 0.37 H new ATOM 0 HA2 GLY A 4 85.796 39.729 19.421 1.00 0.42 H new ATOM 0 HA3 GLY A 4 84.112 39.551 18.967 1.00 0.42 H new ATOM 51 N CYS A 5 83.701 42.028 18.888 1.00 0.32 N ATOM 52 CA CYS A 5 83.488 43.506 18.812 1.00 0.33 C ATOM 53 C CYS A 5 82.529 43.943 19.929 1.00 0.28 C ATOM 54 O CYS A 5 82.901 44.686 20.819 1.00 0.31 O ATOM 55 CB CYS A 5 82.895 43.865 17.446 1.00 0.43 C ATOM 56 SG CYS A 5 82.623 45.653 17.353 1.00 0.68 S ATOM 0 H CYS A 5 83.084 41.473 18.295 1.00 0.32 H new ATOM 0 HA CYS A 5 84.441 44.021 18.936 1.00 0.33 H new ATOM 0 HB2 CYS A 5 83.569 43.548 16.651 1.00 0.43 H new ATOM 0 HB3 CYS A 5 81.954 43.336 17.296 1.00 0.43 H new ATOM 0 HG CYS A 5 82.122 45.956 16.192 1.00 0.68 H new ATOM 62 N ASP A 6 81.299 43.485 19.883 1.00 0.29 N ATOM 63 CA ASP A 6 80.301 43.865 20.932 1.00 0.29 C ATOM 64 C ASP A 6 80.535 43.039 22.203 1.00 0.23 C ATOM 65 O ASP A 6 80.452 43.552 23.305 1.00 0.27 O ATOM 66 CB ASP A 6 78.884 43.604 20.405 1.00 0.39 C ATOM 67 CG ASP A 6 78.630 44.457 19.158 1.00 0.57 C ATOM 68 OD1 ASP A 6 78.159 45.572 19.312 1.00 0.75 O ATOM 69 OD2 ASP A 6 78.911 43.980 18.070 1.00 0.79 O ATOM 0 H ASP A 6 80.943 42.861 19.159 1.00 0.29 H new ATOM 0 HA ASP A 6 80.416 44.923 21.169 1.00 0.29 H new ATOM 0 HB2 ASP A 6 78.764 42.548 20.165 1.00 0.39 H new ATOM 0 HB3 ASP A 6 78.150 43.841 21.175 1.00 0.39 H new ATOM 74 N GLU A 7 80.825 41.763 22.059 1.00 0.22 N ATOM 75 CA GLU A 7 81.061 40.898 23.258 1.00 0.21 C ATOM 76 C GLU A 7 82.324 41.353 24.006 1.00 0.18 C ATOM 77 O GLU A 7 82.470 41.089 25.182 1.00 0.22 O ATOM 78 CB GLU A 7 81.223 39.440 22.818 1.00 0.26 C ATOM 79 CG GLU A 7 80.439 38.526 23.768 1.00 0.33 C ATOM 80 CD GLU A 7 81.205 38.361 25.087 1.00 0.35 C ATOM 81 OE1 GLU A 7 82.222 37.685 25.080 1.00 0.48 O ATOM 82 OE2 GLU A 7 80.758 38.910 26.082 1.00 0.41 O ATOM 0 H GLU A 7 80.908 41.286 21.161 1.00 0.22 H new ATOM 0 HA GLU A 7 80.205 40.985 23.927 1.00 0.21 H new ATOM 0 HB2 GLU A 7 80.862 39.315 21.797 1.00 0.26 H new ATOM 0 HB3 GLU A 7 82.278 39.164 22.819 1.00 0.26 H new ATOM 0 HG2 GLU A 7 79.453 38.948 23.961 1.00 0.33 H new ATOM 0 HG3 GLU A 7 80.284 37.552 23.304 1.00 0.33 H new ATOM 89 N MET A 8 83.230 42.043 23.345 1.00 0.19 N ATOM 90 CA MET A 8 84.464 42.521 24.037 1.00 0.22 C ATOM 91 C MET A 8 84.048 43.360 25.256 1.00 0.23 C ATOM 92 O MET A 8 84.426 43.068 26.375 1.00 0.29 O ATOM 93 CB MET A 8 85.304 43.355 23.049 1.00 0.28 C ATOM 94 CG MET A 8 85.911 44.577 23.744 1.00 0.36 C ATOM 95 SD MET A 8 87.432 45.066 22.891 1.00 0.62 S ATOM 96 CE MET A 8 86.658 45.675 21.372 1.00 1.68 C ATOM 0 H MET A 8 83.163 42.293 22.358 1.00 0.19 H new ATOM 0 HA MET A 8 85.069 41.681 24.378 1.00 0.22 H new ATOM 0 HB2 MET A 8 86.099 42.738 22.630 1.00 0.28 H new ATOM 0 HB3 MET A 8 84.679 43.678 22.217 1.00 0.28 H new ATOM 0 HG2 MET A 8 85.198 45.402 23.740 1.00 0.36 H new ATOM 0 HG3 MET A 8 86.125 44.346 24.787 1.00 0.36 H new ATOM 0 HE1 MET A 8 87.394 46.223 20.783 1.00 1.68 H new ATOM 0 HE2 MET A 8 86.283 44.832 20.791 1.00 1.68 H new ATOM 0 HE3 MET A 8 85.830 46.337 21.626 1.00 1.68 H new ATOM 106 N LEU A 9 83.253 44.382 25.041 1.00 0.23 N ATOM 107 CA LEU A 9 82.783 45.239 26.169 1.00 0.27 C ATOM 108 C LEU A 9 81.863 44.416 27.085 1.00 0.26 C ATOM 109 O LEU A 9 81.924 44.522 28.298 1.00 0.34 O ATOM 110 CB LEU A 9 82.020 46.440 25.587 1.00 0.31 C ATOM 111 CG LEU A 9 81.096 47.051 26.643 1.00 0.38 C ATOM 112 CD1 LEU A 9 81.919 47.857 27.648 1.00 0.55 C ATOM 113 CD2 LEU A 9 80.088 47.973 25.955 1.00 0.46 C ATOM 0 H LEU A 9 82.908 44.659 24.122 1.00 0.23 H new ATOM 0 HA LEU A 9 83.631 45.596 26.754 1.00 0.27 H new ATOM 0 HB2 LEU A 9 82.727 47.191 25.235 1.00 0.31 H new ATOM 0 HB3 LEU A 9 81.435 46.123 24.723 1.00 0.31 H new ATOM 0 HG LEU A 9 80.569 46.254 27.169 1.00 0.38 H new ATOM 0 HD11 LEU A 9 81.256 48.290 28.397 1.00 0.55 H new ATOM 0 HD12 LEU A 9 82.640 47.202 28.136 1.00 0.55 H new ATOM 0 HD13 LEU A 9 82.448 48.655 27.128 1.00 0.55 H new ATOM 0 HD21 LEU A 9 79.427 48.411 26.702 1.00 0.46 H new ATOM 0 HD22 LEU A 9 80.620 48.767 25.431 1.00 0.46 H new ATOM 0 HD23 LEU A 9 79.498 47.399 25.241 1.00 0.46 H new ATOM 125 N GLN A 10 81.012 43.601 26.505 1.00 0.23 N ATOM 126 CA GLN A 10 80.074 42.763 27.318 1.00 0.25 C ATOM 127 C GLN A 10 80.861 41.780 28.195 1.00 0.24 C ATOM 128 O GLN A 10 80.429 41.440 29.281 1.00 0.29 O ATOM 129 CB GLN A 10 79.144 41.981 26.384 1.00 0.28 C ATOM 130 CG GLN A 10 78.279 42.954 25.573 1.00 0.31 C ATOM 131 CD GLN A 10 77.505 43.879 26.517 1.00 0.42 C ATOM 132 OE1 GLN A 10 76.435 43.540 26.978 1.00 0.59 O ATOM 133 NE2 GLN A 10 78.007 45.043 26.827 1.00 0.49 N ATOM 0 H GLN A 10 80.927 43.480 25.496 1.00 0.23 H new ATOM 0 HA GLN A 10 79.485 43.417 27.961 1.00 0.25 H new ATOM 0 HB2 GLN A 10 79.732 41.356 25.711 1.00 0.28 H new ATOM 0 HB3 GLN A 10 78.508 41.313 26.965 1.00 0.28 H new ATOM 0 HG2 GLN A 10 78.908 43.545 24.907 1.00 0.31 H new ATOM 0 HG3 GLN A 10 77.584 42.398 24.944 1.00 0.31 H new ATOM 0 HE21 GLN A 10 78.906 45.330 26.441 1.00 0.49 H new ATOM 0 HE22 GLN A 10 77.500 45.666 27.456 1.00 0.49 H new ATOM 142 N GLY A 11 82.009 41.327 27.739 1.00 0.22 N ATOM 143 CA GLY A 11 82.823 40.370 28.550 1.00 0.22 C ATOM 144 C GLY A 11 83.265 41.045 29.849 1.00 0.21 C ATOM 145 O GLY A 11 83.342 40.414 30.886 1.00 0.26 O ATOM 0 H GLY A 11 82.415 41.581 26.838 1.00 0.22 H new ATOM 0 HA2 GLY A 11 82.238 39.478 28.773 1.00 0.22 H new ATOM 0 HA3 GLY A 11 83.695 40.046 27.982 1.00 0.22 H new ATOM 149 N PHE A 12 83.534 42.329 29.803 1.00 0.20 N ATOM 150 CA PHE A 12 83.950 43.062 31.040 1.00 0.22 C ATOM 151 C PHE A 12 82.704 43.317 31.890 1.00 0.22 C ATOM 152 O PHE A 12 82.738 43.225 33.103 1.00 0.28 O ATOM 153 CB PHE A 12 84.600 44.407 30.670 1.00 0.27 C ATOM 154 CG PHE A 12 85.493 44.248 29.458 1.00 0.29 C ATOM 155 CD1 PHE A 12 86.326 43.128 29.334 1.00 0.32 C ATOM 156 CD2 PHE A 12 85.480 45.223 28.453 1.00 0.34 C ATOM 157 CE1 PHE A 12 87.142 42.984 28.208 1.00 0.36 C ATOM 158 CE2 PHE A 12 86.295 45.077 27.326 1.00 0.39 C ATOM 159 CZ PHE A 12 87.126 43.958 27.204 1.00 0.39 C ATOM 0 H PHE A 12 83.483 42.901 28.960 1.00 0.20 H new ATOM 0 HA PHE A 12 84.675 42.466 31.593 1.00 0.22 H new ATOM 0 HB2 PHE A 12 83.827 45.147 30.465 1.00 0.27 H new ATOM 0 HB3 PHE A 12 85.183 44.780 31.512 1.00 0.27 H new ATOM 0 HD1 PHE A 12 86.338 42.376 30.109 1.00 0.32 H new ATOM 0 HD2 PHE A 12 84.840 46.088 28.548 1.00 0.34 H new ATOM 0 HE1 PHE A 12 87.785 42.121 28.113 1.00 0.36 H new ATOM 0 HE2 PHE A 12 86.283 45.828 26.550 1.00 0.39 H new ATOM 0 HZ PHE A 12 87.756 43.846 26.334 1.00 0.39 H new ATOM 169 N ALA A 13 81.601 43.626 31.246 1.00 0.23 N ATOM 170 CA ALA A 13 80.327 43.884 31.979 1.00 0.28 C ATOM 171 C ALA A 13 79.837 42.592 32.648 1.00 0.27 C ATOM 172 O ALA A 13 79.417 42.603 33.791 1.00 0.36 O ATOM 173 CB ALA A 13 79.274 44.374 30.982 1.00 0.34 C ATOM 0 H ALA A 13 81.533 43.710 30.232 1.00 0.23 H new ATOM 0 HA ALA A 13 80.494 44.639 32.747 1.00 0.28 H new ATOM 0 HB1 ALA A 13 78.338 44.566 31.506 1.00 0.34 H new ATOM 0 HB2 ALA A 13 79.620 45.293 30.509 1.00 0.34 H new ATOM 0 HB3 ALA A 13 79.113 43.612 30.219 1.00 0.34 H new ATOM 179 N VAL A 14 79.884 41.484 31.943 1.00 0.24 N ATOM 180 CA VAL A 14 79.420 40.185 32.529 1.00 0.27 C ATOM 181 C VAL A 14 80.447 39.670 33.550 1.00 0.24 C ATOM 182 O VAL A 14 80.084 39.135 34.584 1.00 0.32 O ATOM 183 CB VAL A 14 79.226 39.151 31.405 1.00 0.31 C ATOM 184 CG1 VAL A 14 80.572 38.796 30.764 1.00 0.28 C ATOM 185 CG2 VAL A 14 78.594 37.881 31.982 1.00 0.46 C ATOM 0 H VAL A 14 80.225 41.424 30.984 1.00 0.24 H new ATOM 0 HA VAL A 14 78.469 40.341 33.039 1.00 0.27 H new ATOM 0 HB VAL A 14 78.573 39.581 30.645 1.00 0.31 H new ATOM 0 HG11 VAL A 14 80.416 38.064 29.972 1.00 0.28 H new ATOM 0 HG12 VAL A 14 81.023 39.695 30.344 1.00 0.28 H new ATOM 0 HG13 VAL A 14 81.236 38.376 31.520 1.00 0.28 H new ATOM 0 HG21 VAL A 14 78.457 37.149 31.186 1.00 0.46 H new ATOM 0 HG22 VAL A 14 79.248 37.465 32.749 1.00 0.46 H new ATOM 0 HG23 VAL A 14 77.627 38.124 32.423 1.00 0.46 H new ATOM 195 N ALA A 15 81.722 39.826 33.270 1.00 0.20 N ATOM 196 CA ALA A 15 82.772 39.345 34.219 1.00 0.22 C ATOM 197 C ALA A 15 82.769 40.205 35.483 1.00 0.20 C ATOM 198 O ALA A 15 82.785 39.694 36.584 1.00 0.24 O ATOM 199 CB ALA A 15 84.144 39.437 33.555 1.00 0.26 C ATOM 0 H ALA A 15 82.078 40.267 32.422 1.00 0.20 H new ATOM 0 HA ALA A 15 82.559 38.310 34.485 1.00 0.22 H new ATOM 0 HB1 ALA A 15 84.908 39.086 34.249 1.00 0.26 H new ATOM 0 HB2 ALA A 15 84.156 38.818 32.658 1.00 0.26 H new ATOM 0 HB3 ALA A 15 84.348 40.473 33.284 1.00 0.26 H new ATOM 205 N VAL A 16 82.753 41.508 35.335 1.00 0.20 N ATOM 206 CA VAL A 16 82.756 42.400 36.534 1.00 0.22 C ATOM 207 C VAL A 16 81.474 42.188 37.362 1.00 0.22 C ATOM 208 O VAL A 16 81.440 42.483 38.543 1.00 0.27 O ATOM 209 CB VAL A 16 82.867 43.868 36.088 1.00 0.25 C ATOM 210 CG1 VAL A 16 81.513 44.374 35.581 1.00 0.29 C ATOM 211 CG2 VAL A 16 83.317 44.727 37.273 1.00 0.36 C ATOM 0 H VAL A 16 82.738 41.990 34.436 1.00 0.20 H new ATOM 0 HA VAL A 16 83.614 42.152 37.159 1.00 0.22 H new ATOM 0 HB VAL A 16 83.596 43.937 35.281 1.00 0.25 H new ATOM 0 HG11 VAL A 16 81.607 45.414 35.269 1.00 0.29 H new ATOM 0 HG12 VAL A 16 81.192 43.768 34.733 1.00 0.29 H new ATOM 0 HG13 VAL A 16 80.775 44.300 36.380 1.00 0.29 H new ATOM 0 HG21 VAL A 16 83.396 45.768 36.959 1.00 0.36 H new ATOM 0 HG22 VAL A 16 82.588 44.646 38.079 1.00 0.36 H new ATOM 0 HG23 VAL A 16 84.288 44.380 37.626 1.00 0.36 H new ATOM 221 N LYS A 17 80.426 41.683 36.752 1.00 0.21 N ATOM 222 CA LYS A 17 79.149 41.453 37.495 1.00 0.24 C ATOM 223 C LYS A 17 79.149 40.058 38.141 1.00 0.25 C ATOM 224 O LYS A 17 78.787 39.908 39.294 1.00 0.33 O ATOM 225 CB LYS A 17 77.975 41.559 36.519 1.00 0.31 C ATOM 226 CG LYS A 17 76.872 42.430 37.128 1.00 0.48 C ATOM 227 CD LYS A 17 76.538 43.579 36.172 1.00 0.62 C ATOM 228 CE LYS A 17 77.644 44.638 36.228 1.00 0.89 C ATOM 229 NZ LYS A 17 78.252 44.796 34.875 1.00 1.11 N ATOM 0 H LYS A 17 80.403 41.420 35.767 1.00 0.21 H new ATOM 0 HA LYS A 17 79.054 42.204 38.279 1.00 0.24 H new ATOM 0 HB2 LYS A 17 78.312 41.989 35.576 1.00 0.31 H new ATOM 0 HB3 LYS A 17 77.585 40.566 36.295 1.00 0.31 H new ATOM 0 HG2 LYS A 17 75.982 41.829 37.315 1.00 0.48 H new ATOM 0 HG3 LYS A 17 77.197 42.827 38.090 1.00 0.48 H new ATOM 0 HD2 LYS A 17 76.436 43.200 35.155 1.00 0.62 H new ATOM 0 HD3 LYS A 17 75.581 44.024 36.444 1.00 0.62 H new ATOM 0 HE2 LYS A 17 77.234 45.589 36.567 1.00 0.89 H new ATOM 0 HE3 LYS A 17 78.407 44.344 36.949 1.00 0.89 H new ATOM 0 HZ1 LYS A 17 78.784 45.689 34.836 1.00 1.11 H new ATOM 0 HZ2 LYS A 17 78.896 44.001 34.689 1.00 1.11 H new ATOM 0 HZ3 LYS A 17 77.501 44.809 34.156 1.00 1.11 H new ATOM 243 N MET A 18 79.538 39.040 37.405 1.00 0.26 N ATOM 244 CA MET A 18 79.547 37.652 37.971 1.00 0.33 C ATOM 245 C MET A 18 80.892 37.365 38.650 1.00 0.32 C ATOM 246 O MET A 18 80.940 36.963 39.798 1.00 0.41 O ATOM 247 CB MET A 18 79.319 36.640 36.842 1.00 0.41 C ATOM 248 CG MET A 18 77.849 36.668 36.414 1.00 0.80 C ATOM 249 SD MET A 18 77.328 35.000 35.941 1.00 1.33 S ATOM 250 CE MET A 18 75.562 35.206 36.279 1.00 2.23 C ATOM 0 H MET A 18 79.850 39.112 36.436 1.00 0.26 H new ATOM 0 HA MET A 18 78.751 37.565 38.711 1.00 0.33 H new ATOM 0 HB2 MET A 18 79.960 36.877 35.993 1.00 0.41 H new ATOM 0 HB3 MET A 18 79.591 35.639 37.177 1.00 0.41 H new ATOM 0 HG2 MET A 18 77.228 37.037 37.230 1.00 0.80 H new ATOM 0 HG3 MET A 18 77.716 37.354 35.577 1.00 0.80 H new ATOM 0 HE1 MET A 18 75.037 34.278 36.052 1.00 2.23 H new ATOM 0 HE2 MET A 18 75.419 35.455 37.330 1.00 2.23 H new ATOM 0 HE3 MET A 18 75.164 36.009 35.659 1.00 2.23 H new ATOM 260 N GLY A 19 81.980 37.564 37.946 1.00 0.28 N ATOM 261 CA GLY A 19 83.331 37.303 38.535 1.00 0.31 C ATOM 262 C GLY A 19 84.403 37.493 37.458 1.00 0.26 C ATOM 263 O GLY A 19 84.387 36.832 36.436 1.00 0.28 O ATOM 0 H GLY A 19 81.990 37.898 36.982 1.00 0.28 H new ATOM 0 HA2 GLY A 19 83.513 37.981 39.368 1.00 0.31 H new ATOM 0 HA3 GLY A 19 83.376 36.289 38.933 1.00 0.31 H new ATOM 267 N ALA A 20 85.328 38.398 37.681 1.00 0.28 N ATOM 268 CA ALA A 20 86.407 38.649 36.674 1.00 0.29 C ATOM 269 C ALA A 20 87.293 37.402 36.538 1.00 0.31 C ATOM 270 O ALA A 20 88.124 37.121 37.385 1.00 0.53 O ATOM 271 CB ALA A 20 87.257 39.843 37.125 1.00 0.42 C ATOM 0 H ALA A 20 85.381 38.975 38.520 1.00 0.28 H new ATOM 0 HA ALA A 20 85.955 38.870 35.707 1.00 0.29 H new ATOM 0 HB1 ALA A 20 88.043 40.027 36.393 1.00 0.42 H new ATOM 0 HB2 ALA A 20 86.626 40.728 37.210 1.00 0.42 H new ATOM 0 HB3 ALA A 20 87.707 39.624 38.093 1.00 0.42 H new ATOM 277 N THR A 21 87.113 36.651 35.477 1.00 0.35 N ATOM 278 CA THR A 21 87.932 35.415 35.268 1.00 0.42 C ATOM 279 C THR A 21 89.007 35.683 34.209 1.00 0.46 C ATOM 280 O THR A 21 90.189 35.625 34.491 1.00 0.61 O ATOM 281 CB THR A 21 87.026 34.262 34.806 1.00 0.49 C ATOM 282 OG1 THR A 21 86.215 34.695 33.719 1.00 0.53 O ATOM 283 CG2 THR A 21 86.133 33.815 35.964 1.00 0.55 C ATOM 0 H THR A 21 86.430 36.843 34.744 1.00 0.35 H new ATOM 0 HA THR A 21 88.411 35.139 36.207 1.00 0.42 H new ATOM 0 HB THR A 21 87.646 33.426 34.483 1.00 0.49 H new ATOM 0 HG1 THR A 21 85.640 33.958 33.426 1.00 0.53 H new ATOM 0 HG21 THR A 21 85.492 32.998 35.634 1.00 0.55 H new ATOM 0 HG22 THR A 21 86.754 33.477 36.793 1.00 0.55 H new ATOM 0 HG23 THR A 21 85.515 34.651 36.291 1.00 0.55 H new ATOM 291 N LYS A 22 88.603 35.974 32.992 1.00 0.45 N ATOM 292 CA LYS A 22 89.597 36.245 31.905 1.00 0.55 C ATOM 293 C LYS A 22 89.051 37.314 30.937 1.00 0.51 C ATOM 294 O LYS A 22 89.351 37.302 29.755 1.00 0.63 O ATOM 295 CB LYS A 22 89.880 34.940 31.142 1.00 0.71 C ATOM 296 CG LYS A 22 88.586 34.408 30.510 1.00 0.77 C ATOM 297 CD LYS A 22 88.754 34.328 28.989 1.00 0.91 C ATOM 298 CE LYS A 22 87.389 34.477 28.310 1.00 0.99 C ATOM 299 NZ LYS A 22 87.576 34.991 26.922 1.00 1.42 N ATOM 0 H LYS A 22 87.626 36.035 32.706 1.00 0.45 H new ATOM 0 HA LYS A 22 90.521 36.618 32.346 1.00 0.55 H new ATOM 0 HB2 LYS A 22 90.626 35.117 30.368 1.00 0.71 H new ATOM 0 HB3 LYS A 22 90.295 34.195 31.821 1.00 0.71 H new ATOM 0 HG2 LYS A 22 88.351 33.423 30.913 1.00 0.77 H new ATOM 0 HG3 LYS A 22 87.751 35.062 30.760 1.00 0.77 H new ATOM 0 HD2 LYS A 22 89.429 35.112 28.646 1.00 0.91 H new ATOM 0 HD3 LYS A 22 89.206 33.375 28.713 1.00 0.91 H new ATOM 0 HE2 LYS A 22 86.876 33.516 28.287 1.00 0.99 H new ATOM 0 HE3 LYS A 22 86.760 35.160 28.880 1.00 0.99 H new ATOM 0 HZ1 LYS A 22 86.671 34.948 26.411 1.00 1.42 H new ATOM 0 HZ2 LYS A 22 87.907 35.976 26.958 1.00 1.42 H new ATOM 0 HZ3 LYS A 22 88.281 34.407 26.428 1.00 1.42 H new ATOM 313 N ALA A 23 88.256 38.240 31.428 1.00 0.43 N ATOM 314 CA ALA A 23 87.697 39.305 30.537 1.00 0.48 C ATOM 315 C ALA A 23 87.230 40.502 31.381 1.00 0.38 C ATOM 316 O ALA A 23 86.081 40.589 31.772 1.00 0.50 O ATOM 317 CB ALA A 23 86.516 38.733 29.744 1.00 0.64 C ATOM 0 H ALA A 23 87.972 38.302 32.406 1.00 0.43 H new ATOM 0 HA ALA A 23 88.469 39.642 29.846 1.00 0.48 H new ATOM 0 HB1 ALA A 23 86.106 39.506 29.094 1.00 0.64 H new ATOM 0 HB2 ALA A 23 86.857 37.893 29.139 1.00 0.64 H new ATOM 0 HB3 ALA A 23 85.744 38.393 30.435 1.00 0.64 H new ATOM 323 N ASP A 24 88.118 41.427 31.659 1.00 0.37 N ATOM 324 CA ASP A 24 87.737 42.625 32.471 1.00 0.38 C ATOM 325 C ASP A 24 88.661 43.797 32.127 1.00 0.53 C ATOM 326 O ASP A 24 88.338 44.637 31.310 1.00 1.04 O ATOM 327 CB ASP A 24 87.858 42.294 33.964 1.00 0.36 C ATOM 328 CG ASP A 24 86.528 42.586 34.665 1.00 0.41 C ATOM 329 OD1 ASP A 24 86.259 43.747 34.927 1.00 0.64 O ATOM 330 OD2 ASP A 24 85.801 41.642 34.929 1.00 0.47 O ATOM 0 H ASP A 24 89.092 41.403 31.358 1.00 0.37 H new ATOM 0 HA ASP A 24 86.707 42.901 32.244 1.00 0.38 H new ATOM 0 HB2 ASP A 24 88.126 41.246 34.094 1.00 0.36 H new ATOM 0 HB3 ASP A 24 88.655 42.885 34.414 1.00 0.36 H new TER 335 ASP A 24