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 -27:sc=0.000549 USER MOD Set 1.2: A 8 MET CE :methyl -157:sc= 0 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= 0.201 X(o=0.2,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.704 X(o=-0.7,f=-0.49) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= 1.3 (180deg=1.17) USER MOD Single : A 18 MET CE :methyl 174:sc= 0 (180deg=-0.0646) USER MOD Single : A 21 THR OG1 : rot -84:sc= 0.91 USER MOD Single : A 22 LYS NZ :NH3+ -153:sc= 1.28 (180deg=0.772) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 75.984 40.747 13.840 1.00 1.19 N ATOM 2 CA GLN A 1 77.174 39.932 14.220 1.00 0.82 C ATOM 3 C GLN A 1 78.301 40.166 13.206 1.00 0.74 C ATOM 4 O GLN A 1 78.204 39.782 12.052 1.00 1.10 O ATOM 5 CB GLN A 1 76.793 38.447 14.234 1.00 0.99 C ATOM 6 CG GLN A 1 75.962 38.139 15.485 1.00 0.94 C ATOM 7 CD GLN A 1 76.456 36.839 16.124 1.00 0.93 C ATOM 8 OE1 GLN A 1 75.840 35.803 15.976 1.00 1.16 O ATOM 9 NE2 GLN A 1 77.548 36.848 16.835 1.00 0.94 N ATOM 0 H1 GLN A 1 75.220 40.588 14.528 1.00 1.19 H new ATOM 0 H2 GLN A 1 76.241 41.755 13.835 1.00 1.19 H new ATOM 0 H3 GLN A 1 75.660 40.467 12.892 1.00 1.19 H new ATOM 0 HA GLN A 1 77.515 40.227 15.212 1.00 0.82 H new ATOM 0 HB2 GLN A 1 76.224 38.199 13.338 1.00 0.99 H new ATOM 0 HB3 GLN A 1 77.692 37.831 14.222 1.00 0.99 H new ATOM 0 HG2 GLN A 1 76.042 38.960 16.198 1.00 0.94 H new ATOM 0 HG3 GLN A 1 74.908 38.048 15.221 1.00 0.94 H new ATOM 0 HE21 GLN A 1 78.067 37.717 16.961 1.00 0.94 H new ATOM 0 HE22 GLN A 1 77.883 35.986 17.266 1.00 0.94 H new ATOM 18 N GLY A 2 79.371 40.796 13.632 1.00 0.49 N ATOM 19 CA GLY A 2 80.517 41.064 12.709 1.00 0.50 C ATOM 20 C GLY A 2 81.701 40.178 13.097 1.00 0.38 C ATOM 21 O GLY A 2 82.457 40.502 13.995 1.00 0.38 O ATOM 0 H GLY A 2 79.499 41.137 14.585 1.00 0.49 H new ATOM 0 HA2 GLY A 2 80.222 40.865 11.679 1.00 0.50 H new ATOM 0 HA3 GLY A 2 80.802 42.115 12.762 1.00 0.50 H new ATOM 25 N LEU A 3 81.862 39.059 12.428 1.00 0.37 N ATOM 26 CA LEU A 3 82.994 38.132 12.750 1.00 0.32 C ATOM 27 C LEU A 3 84.331 38.873 12.605 1.00 0.31 C ATOM 28 O LEU A 3 84.777 39.160 11.507 1.00 0.44 O ATOM 29 CB LEU A 3 82.962 36.934 11.792 1.00 0.41 C ATOM 30 CG LEU A 3 81.927 35.915 12.276 1.00 0.81 C ATOM 31 CD1 LEU A 3 81.418 35.099 11.088 1.00 1.16 C ATOM 32 CD2 LEU A 3 82.572 34.976 13.298 1.00 1.24 C ATOM 0 H LEU A 3 81.255 38.748 11.670 1.00 0.37 H new ATOM 0 HA LEU A 3 82.890 37.780 13.776 1.00 0.32 H new ATOM 0 HB2 LEU A 3 82.714 37.268 10.784 1.00 0.41 H new ATOM 0 HB3 LEU A 3 83.947 36.470 11.741 1.00 0.41 H new ATOM 0 HG LEU A 3 81.093 36.441 12.740 1.00 0.81 H new ATOM 0 HD11 LEU A 3 80.681 34.374 11.434 1.00 1.16 H new ATOM 0 HD12 LEU A 3 80.957 35.766 10.359 1.00 1.16 H new ATOM 0 HD13 LEU A 3 82.253 34.575 10.623 1.00 1.16 H new ATOM 0 HD21 LEU A 3 81.834 34.251 13.642 1.00 1.24 H new ATOM 0 HD22 LEU A 3 83.407 34.452 12.834 1.00 1.24 H new ATOM 0 HD23 LEU A 3 82.934 35.556 14.147 1.00 1.24 H new ATOM 44 N GLY A 4 84.970 39.187 13.709 1.00 0.32 N ATOM 45 CA GLY A 4 86.276 39.911 13.651 1.00 0.43 C ATOM 46 C GLY A 4 86.353 40.938 14.783 1.00 0.42 C ATOM 47 O GLY A 4 86.668 40.606 15.909 1.00 0.51 O ATOM 0 H GLY A 4 84.640 38.971 14.649 1.00 0.32 H new ATOM 0 HA2 GLY A 4 87.099 39.201 13.735 1.00 0.43 H new ATOM 0 HA3 GLY A 4 86.383 40.410 12.688 1.00 0.43 H new ATOM 51 N CYS A 5 86.074 42.184 14.482 1.00 0.43 N ATOM 52 CA CYS A 5 86.136 43.257 15.523 1.00 0.47 C ATOM 53 C CYS A 5 84.828 43.301 16.327 1.00 0.41 C ATOM 54 O CYS A 5 84.841 43.505 17.528 1.00 0.45 O ATOM 55 CB CYS A 5 86.361 44.606 14.837 1.00 0.61 C ATOM 56 SG CYS A 5 86.629 45.888 16.087 1.00 0.88 S ATOM 0 H CYS A 5 85.804 42.505 13.552 1.00 0.43 H new ATOM 0 HA CYS A 5 86.958 43.044 16.207 1.00 0.47 H new ATOM 0 HB2 CYS A 5 87.222 44.547 14.172 1.00 0.61 H new ATOM 0 HB3 CYS A 5 85.499 44.860 14.221 1.00 0.61 H new ATOM 0 HG CYS A 5 86.037 45.546 17.193 1.00 0.88 H new ATOM 62 N ASP A 6 83.702 43.116 15.677 1.00 0.37 N ATOM 63 CA ASP A 6 82.394 43.153 16.401 1.00 0.37 C ATOM 64 C ASP A 6 82.245 41.897 17.271 1.00 0.30 C ATOM 65 O ASP A 6 81.885 41.983 18.430 1.00 0.34 O ATOM 66 CB ASP A 6 81.247 43.216 15.382 1.00 0.45 C ATOM 67 CG ASP A 6 79.901 43.260 16.114 1.00 0.56 C ATOM 68 OD1 ASP A 6 79.538 44.326 16.584 1.00 0.79 O ATOM 69 OD2 ASP A 6 79.257 42.227 16.189 1.00 0.60 O ATOM 0 H ASP A 6 83.635 42.941 14.674 1.00 0.37 H new ATOM 0 HA ASP A 6 82.360 44.035 17.040 1.00 0.37 H new ATOM 0 HB2 ASP A 6 81.357 44.098 14.752 1.00 0.45 H new ATOM 0 HB3 ASP A 6 81.285 42.348 14.724 1.00 0.45 H new ATOM 74 N GLU A 7 82.517 40.736 16.719 1.00 0.24 N ATOM 75 CA GLU A 7 82.384 39.472 17.504 1.00 0.25 C ATOM 76 C GLU A 7 83.392 39.457 18.660 1.00 0.27 C ATOM 77 O GLU A 7 83.041 39.136 19.782 1.00 0.36 O ATOM 78 CB GLU A 7 82.630 38.272 16.583 1.00 0.27 C ATOM 79 CG GLU A 7 81.365 37.409 16.519 1.00 0.35 C ATOM 80 CD GLU A 7 80.304 38.098 15.652 1.00 0.38 C ATOM 81 OE1 GLU A 7 79.614 38.963 16.168 1.00 0.49 O ATOM 82 OE2 GLU A 7 80.193 37.742 14.492 1.00 0.43 O ATOM 0 H GLU A 7 82.826 40.613 15.755 1.00 0.24 H new ATOM 0 HA GLU A 7 81.377 39.413 17.918 1.00 0.25 H new ATOM 0 HB2 GLU A 7 82.899 38.616 15.584 1.00 0.27 H new ATOM 0 HB3 GLU A 7 83.468 37.681 16.954 1.00 0.27 H new ATOM 0 HG2 GLU A 7 81.604 36.429 16.106 1.00 0.35 H new ATOM 0 HG3 GLU A 7 80.975 37.245 17.524 1.00 0.35 H new ATOM 89 N MET A 8 84.635 39.812 18.407 1.00 0.28 N ATOM 90 CA MET A 8 85.648 39.826 19.511 1.00 0.34 C ATOM 91 C MET A 8 85.215 40.842 20.579 1.00 0.34 C ATOM 92 O MET A 8 85.333 40.593 21.765 1.00 0.39 O ATOM 93 CB MET A 8 87.036 40.192 18.955 1.00 0.39 C ATOM 94 CG MET A 8 87.114 41.688 18.630 1.00 0.45 C ATOM 95 SD MET A 8 88.772 42.087 18.025 1.00 0.62 S ATOM 96 CE MET A 8 88.754 43.844 18.456 1.00 0.98 C ATOM 0 H MET A 8 84.987 40.090 17.491 1.00 0.28 H new ATOM 0 HA MET A 8 85.711 38.835 19.960 1.00 0.34 H new ATOM 0 HB2 MET A 8 87.805 39.933 19.683 1.00 0.39 H new ATOM 0 HB3 MET A 8 87.238 39.609 18.057 1.00 0.39 H new ATOM 0 HG2 MET A 8 86.369 41.947 17.878 1.00 0.45 H new ATOM 0 HG3 MET A 8 86.888 42.277 19.519 1.00 0.45 H new ATOM 0 HE1 MET A 8 89.472 44.378 17.834 1.00 0.98 H new ATOM 0 HE2 MET A 8 87.756 44.250 18.288 1.00 0.98 H new ATOM 0 HE3 MET A 8 89.022 43.964 19.506 1.00 0.98 H new ATOM 106 N LEU A 9 84.695 41.975 20.157 1.00 0.33 N ATOM 107 CA LEU A 9 84.229 43.014 21.121 1.00 0.36 C ATOM 108 C LEU A 9 83.113 42.426 21.995 1.00 0.35 C ATOM 109 O LEU A 9 83.082 42.634 23.196 1.00 0.41 O ATOM 110 CB LEU A 9 83.711 44.218 20.322 1.00 0.40 C ATOM 111 CG LEU A 9 82.765 45.066 21.176 1.00 0.47 C ATOM 112 CD1 LEU A 9 83.567 45.836 22.227 1.00 0.61 C ATOM 113 CD2 LEU A 9 82.026 46.056 20.275 1.00 0.53 C ATOM 0 H LEU A 9 84.575 42.221 19.174 1.00 0.33 H new ATOM 0 HA LEU A 9 85.045 43.334 21.769 1.00 0.36 H new ATOM 0 HB2 LEU A 9 84.551 44.827 19.986 1.00 0.40 H new ATOM 0 HB3 LEU A 9 83.191 43.872 19.429 1.00 0.40 H new ATOM 0 HG LEU A 9 82.048 44.416 21.677 1.00 0.47 H new ATOM 0 HD11 LEU A 9 82.890 46.438 22.832 1.00 0.61 H new ATOM 0 HD12 LEU A 9 84.098 45.132 22.868 1.00 0.61 H new ATOM 0 HD13 LEU A 9 84.286 46.488 21.731 1.00 0.61 H new ATOM 0 HD21 LEU A 9 81.351 46.663 20.878 1.00 0.53 H new ATOM 0 HD22 LEU A 9 82.748 46.703 19.777 1.00 0.53 H new ATOM 0 HD23 LEU A 9 81.452 45.509 19.527 1.00 0.53 H new ATOM 125 N GLN A 10 82.206 41.685 21.398 1.00 0.31 N ATOM 126 CA GLN A 10 81.092 41.066 22.180 1.00 0.35 C ATOM 127 C GLN A 10 81.667 40.082 23.207 1.00 0.35 C ATOM 128 O GLN A 10 81.110 39.905 24.275 1.00 0.40 O ATOM 129 CB GLN A 10 80.141 40.321 21.233 1.00 0.39 C ATOM 130 CG GLN A 10 79.446 41.316 20.292 1.00 0.42 C ATOM 131 CD GLN A 10 78.892 42.502 21.089 1.00 0.50 C ATOM 132 OE1 GLN A 10 77.835 42.412 21.680 1.00 0.61 O ATOM 133 NE2 GLN A 10 79.568 43.617 21.130 1.00 0.54 N ATOM 0 H GLN A 10 82.192 41.483 20.398 1.00 0.31 H new ATOM 0 HA GLN A 10 80.541 41.851 22.698 1.00 0.35 H new ATOM 0 HB2 GLN A 10 80.697 39.586 20.651 1.00 0.39 H new ATOM 0 HB3 GLN A 10 79.396 39.773 21.810 1.00 0.39 H new ATOM 0 HG2 GLN A 10 80.152 41.671 19.541 1.00 0.42 H new ATOM 0 HG3 GLN A 10 78.637 40.818 19.758 1.00 0.42 H new ATOM 0 HE21 GLN A 10 80.456 43.694 20.634 1.00 0.54 H new ATOM 0 HE22 GLN A 10 79.209 44.412 21.658 1.00 0.54 H new ATOM 142 N GLY A 11 82.785 39.453 22.901 1.00 0.34 N ATOM 143 CA GLY A 11 83.404 38.492 23.867 1.00 0.39 C ATOM 144 C GLY A 11 83.919 39.258 25.091 1.00 0.39 C ATOM 145 O GLY A 11 83.906 38.749 26.197 1.00 0.43 O ATOM 0 H GLY A 11 83.291 39.567 22.023 1.00 0.34 H new ATOM 0 HA2 GLY A 11 82.671 37.746 24.174 1.00 0.39 H new ATOM 0 HA3 GLY A 11 84.224 37.956 23.389 1.00 0.39 H new ATOM 149 N PHE A 12 84.352 40.483 24.903 1.00 0.39 N ATOM 150 CA PHE A 12 84.849 41.299 26.056 1.00 0.42 C ATOM 151 C PHE A 12 83.637 41.892 26.781 1.00 0.38 C ATOM 152 O PHE A 12 83.601 41.962 27.996 1.00 0.42 O ATOM 153 CB PHE A 12 85.757 42.436 25.556 1.00 0.45 C ATOM 154 CG PHE A 12 86.657 41.943 24.442 1.00 0.48 C ATOM 155 CD1 PHE A 12 87.262 40.681 24.526 1.00 0.53 C ATOM 156 CD2 PHE A 12 86.876 42.749 23.319 1.00 0.51 C ATOM 157 CE1 PHE A 12 88.084 40.229 23.488 1.00 0.57 C ATOM 158 CE2 PHE A 12 87.696 42.295 22.280 1.00 0.55 C ATOM 159 CZ PHE A 12 88.300 41.035 22.365 1.00 0.58 C ATOM 0 H PHE A 12 84.382 40.953 23.998 1.00 0.39 H new ATOM 0 HA PHE A 12 85.428 40.668 26.731 1.00 0.42 H new ATOM 0 HB2 PHE A 12 85.148 43.266 25.199 1.00 0.45 H new ATOM 0 HB3 PHE A 12 86.362 42.816 26.380 1.00 0.45 H new ATOM 0 HD1 PHE A 12 87.094 40.058 25.392 1.00 0.53 H new ATOM 0 HD2 PHE A 12 86.412 43.722 23.254 1.00 0.51 H new ATOM 0 HE1 PHE A 12 88.552 39.258 23.554 1.00 0.57 H new ATOM 0 HE2 PHE A 12 87.863 42.917 21.413 1.00 0.55 H new ATOM 0 HZ PHE A 12 88.933 40.685 21.563 1.00 0.58 H new ATOM 169 N ALA A 13 82.639 42.303 26.030 1.00 0.36 N ATOM 170 CA ALA A 13 81.404 42.882 26.637 1.00 0.36 C ATOM 171 C ALA A 13 80.681 41.801 27.452 1.00 0.34 C ATOM 172 O ALA A 13 80.280 42.029 28.579 1.00 0.39 O ATOM 173 CB ALA A 13 80.486 43.380 25.518 1.00 0.37 C ATOM 0 H ALA A 13 82.632 42.259 25.011 1.00 0.36 H new ATOM 0 HA ALA A 13 81.668 43.711 27.293 1.00 0.36 H new ATOM 0 HB1 ALA A 13 79.581 43.805 25.952 1.00 0.37 H new ATOM 0 HB2 ALA A 13 81.003 44.144 24.936 1.00 0.37 H new ATOM 0 HB3 ALA A 13 80.220 42.547 24.868 1.00 0.37 H new ATOM 179 N VAL A 14 80.518 40.625 26.888 1.00 0.33 N ATOM 180 CA VAL A 14 79.829 39.517 27.621 1.00 0.34 C ATOM 181 C VAL A 14 80.682 39.082 28.824 1.00 0.34 C ATOM 182 O VAL A 14 80.158 38.749 29.872 1.00 0.39 O ATOM 183 CB VAL A 14 79.610 38.327 26.670 1.00 0.37 C ATOM 184 CG1 VAL A 14 80.953 37.686 26.301 1.00 0.40 C ATOM 185 CG2 VAL A 14 78.725 37.282 27.352 1.00 0.43 C ATOM 0 H VAL A 14 80.835 40.386 25.948 1.00 0.33 H new ATOM 0 HA VAL A 14 78.862 39.867 27.982 1.00 0.34 H new ATOM 0 HB VAL A 14 79.125 38.688 25.763 1.00 0.37 H new ATOM 0 HG11 VAL A 14 80.782 36.846 25.628 1.00 0.40 H new ATOM 0 HG12 VAL A 14 81.585 38.424 25.807 1.00 0.40 H new ATOM 0 HG13 VAL A 14 81.448 37.332 27.205 1.00 0.40 H new ATOM 0 HG21 VAL A 14 78.571 36.440 26.677 1.00 0.43 H new ATOM 0 HG22 VAL A 14 79.211 36.933 28.263 1.00 0.43 H new ATOM 0 HG23 VAL A 14 77.762 37.728 27.602 1.00 0.43 H new ATOM 195 N ALA A 15 81.989 39.086 28.679 1.00 0.33 N ATOM 196 CA ALA A 15 82.882 38.675 29.805 1.00 0.35 C ATOM 197 C ALA A 15 82.839 39.726 30.917 1.00 0.34 C ATOM 198 O ALA A 15 82.662 39.401 32.077 1.00 0.36 O ATOM 199 CB ALA A 15 84.316 38.542 29.295 1.00 0.42 C ATOM 0 H ALA A 15 82.474 39.358 27.824 1.00 0.33 H new ATOM 0 HA ALA A 15 82.540 37.718 30.200 1.00 0.35 H new ATOM 0 HB1 ALA A 15 84.968 38.242 30.116 1.00 0.42 H new ATOM 0 HB2 ALA A 15 84.354 37.789 28.508 1.00 0.42 H new ATOM 0 HB3 ALA A 15 84.651 39.500 28.897 1.00 0.42 H new ATOM 205 N VAL A 16 83.004 40.983 30.571 1.00 0.32 N ATOM 206 CA VAL A 16 82.978 42.060 31.607 1.00 0.34 C ATOM 207 C VAL A 16 81.577 42.150 32.232 1.00 0.35 C ATOM 208 O VAL A 16 81.435 42.431 33.408 1.00 0.40 O ATOM 209 CB VAL A 16 83.372 43.408 30.978 1.00 0.37 C ATOM 210 CG1 VAL A 16 82.249 43.928 30.076 1.00 0.42 C ATOM 211 CG2 VAL A 16 83.643 44.428 32.087 1.00 0.48 C ATOM 0 H VAL A 16 83.155 41.306 29.616 1.00 0.32 H new ATOM 0 HA VAL A 16 83.697 41.819 32.390 1.00 0.34 H new ATOM 0 HB VAL A 16 84.270 43.265 30.377 1.00 0.37 H new ATOM 0 HG11 VAL A 16 82.545 44.882 29.640 1.00 0.42 H new ATOM 0 HG12 VAL A 16 82.059 43.208 29.280 1.00 0.42 H new ATOM 0 HG13 VAL A 16 81.342 44.064 30.666 1.00 0.42 H new ATOM 0 HG21 VAL A 16 83.922 45.383 31.642 1.00 0.48 H new ATOM 0 HG22 VAL A 16 82.744 44.557 32.690 1.00 0.48 H new ATOM 0 HG23 VAL A 16 84.456 44.071 32.719 1.00 0.48 H new ATOM 221 N LYS A 17 80.546 41.904 31.455 1.00 0.35 N ATOM 222 CA LYS A 17 79.154 41.964 31.998 1.00 0.40 C ATOM 223 C LYS A 17 78.902 40.747 32.899 1.00 0.39 C ATOM 224 O LYS A 17 78.287 40.862 33.945 1.00 0.48 O ATOM 225 CB LYS A 17 78.156 41.958 30.836 1.00 0.44 C ATOM 226 CG LYS A 17 76.802 42.494 31.313 1.00 0.58 C ATOM 227 CD LYS A 17 75.903 41.325 31.733 1.00 0.82 C ATOM 228 CE LYS A 17 75.158 41.685 33.022 1.00 1.16 C ATOM 229 NZ LYS A 17 75.619 40.798 34.130 1.00 1.08 N ATOM 0 H LYS A 17 80.612 41.664 30.466 1.00 0.35 H new ATOM 0 HA LYS A 17 79.028 42.876 32.581 1.00 0.40 H new ATOM 0 HB2 LYS A 17 78.533 42.572 30.018 1.00 0.44 H new ATOM 0 HB3 LYS A 17 78.041 40.946 30.448 1.00 0.44 H new ATOM 0 HG2 LYS A 17 76.945 43.175 32.152 1.00 0.58 H new ATOM 0 HG3 LYS A 17 76.325 43.065 30.516 1.00 0.58 H new ATOM 0 HD2 LYS A 17 75.190 41.099 30.940 1.00 0.82 H new ATOM 0 HD3 LYS A 17 76.504 40.429 31.887 1.00 0.82 H new ATOM 0 HE2 LYS A 17 75.338 42.729 33.279 1.00 1.16 H new ATOM 0 HE3 LYS A 17 74.084 41.574 32.876 1.00 1.16 H new ATOM 0 HZ1 LYS A 17 75.405 41.245 35.044 1.00 1.08 H new ATOM 0 HZ2 LYS A 17 75.129 39.883 34.069 1.00 1.08 H new ATOM 0 HZ3 LYS A 17 76.645 40.647 34.050 1.00 1.08 H new ATOM 243 N MET A 18 79.374 39.587 32.501 1.00 0.37 N ATOM 244 CA MET A 18 79.170 38.357 33.329 1.00 0.43 C ATOM 245 C MET A 18 80.059 38.426 34.577 1.00 0.44 C ATOM 246 O MET A 18 79.594 38.239 35.686 1.00 0.56 O ATOM 247 CB MET A 18 79.538 37.117 32.506 1.00 0.45 C ATOM 248 CG MET A 18 78.371 36.743 31.591 1.00 0.65 C ATOM 249 SD MET A 18 78.837 35.320 30.574 1.00 1.48 S ATOM 250 CE MET A 18 77.252 35.119 29.723 1.00 2.11 C ATOM 0 H MET A 18 79.893 39.441 31.635 1.00 0.37 H new ATOM 0 HA MET A 18 78.125 38.294 33.631 1.00 0.43 H new ATOM 0 HB2 MET A 18 80.430 37.314 31.912 1.00 0.45 H new ATOM 0 HB3 MET A 18 79.774 36.285 33.169 1.00 0.45 H new ATOM 0 HG2 MET A 18 77.489 36.505 32.186 1.00 0.65 H new ATOM 0 HG3 MET A 18 78.108 37.588 30.955 1.00 0.65 H new ATOM 0 HE1 MET A 18 77.346 34.350 28.957 1.00 2.11 H new ATOM 0 HE2 MET A 18 76.488 34.824 30.442 1.00 2.11 H new ATOM 0 HE3 MET A 18 76.967 36.062 29.257 1.00 2.11 H new ATOM 260 N GLY A 19 81.333 38.699 34.401 1.00 0.44 N ATOM 261 CA GLY A 19 82.262 38.788 35.570 1.00 0.52 C ATOM 262 C GLY A 19 83.270 37.635 35.523 1.00 0.43 C ATOM 263 O GLY A 19 83.320 36.813 36.420 1.00 0.57 O ATOM 0 H GLY A 19 81.768 38.864 33.493 1.00 0.44 H new ATOM 0 HA2 GLY A 19 82.787 39.743 35.556 1.00 0.52 H new ATOM 0 HA3 GLY A 19 81.695 38.749 36.500 1.00 0.52 H new ATOM 267 N ALA A 20 84.075 37.576 34.487 1.00 0.41 N ATOM 268 CA ALA A 20 85.091 36.484 34.375 1.00 0.54 C ATOM 269 C ALA A 20 86.233 36.751 35.366 1.00 0.63 C ATOM 270 O ALA A 20 86.561 35.910 36.183 1.00 0.78 O ATOM 271 CB ALA A 20 85.644 36.442 32.947 1.00 0.65 C ATOM 0 H ALA A 20 84.070 38.240 33.713 1.00 0.41 H new ATOM 0 HA ALA A 20 84.626 35.526 34.607 1.00 0.54 H new ATOM 0 HB1 ALA A 20 86.384 35.646 32.867 1.00 0.65 H new ATOM 0 HB2 ALA A 20 84.830 36.253 32.247 1.00 0.65 H new ATOM 0 HB3 ALA A 20 86.112 37.398 32.710 1.00 0.65 H new ATOM 277 N THR A 21 86.830 37.919 35.300 1.00 0.62 N ATOM 278 CA THR A 21 87.946 38.259 36.240 1.00 0.74 C ATOM 279 C THR A 21 87.604 39.554 36.994 1.00 0.72 C ATOM 280 O THR A 21 87.589 39.583 38.212 1.00 0.78 O ATOM 281 CB THR A 21 89.259 38.440 35.457 1.00 0.85 C ATOM 282 OG1 THR A 21 89.118 39.491 34.504 1.00 0.85 O ATOM 283 CG2 THR A 21 89.616 37.134 34.741 1.00 0.96 C ATOM 0 H THR A 21 86.591 38.653 34.633 1.00 0.62 H new ATOM 0 HA THR A 21 88.073 37.446 36.955 1.00 0.74 H new ATOM 0 HB THR A 21 90.057 38.699 36.153 1.00 0.85 H new ATOM 0 HG1 THR A 21 88.706 39.139 33.687 1.00 0.85 H new ATOM 0 HG21 THR A 21 90.546 37.265 34.187 1.00 0.96 H new ATOM 0 HG22 THR A 21 89.740 36.338 35.476 1.00 0.96 H new ATOM 0 HG23 THR A 21 88.817 36.868 34.050 1.00 0.96 H new ATOM 291 N LYS A 22 87.331 40.620 36.274 1.00 0.68 N ATOM 292 CA LYS A 22 86.983 41.927 36.921 1.00 0.71 C ATOM 293 C LYS A 22 86.693 42.967 35.831 1.00 0.77 C ATOM 294 O LYS A 22 85.676 43.636 35.855 1.00 0.87 O ATOM 295 CB LYS A 22 88.139 42.414 37.813 1.00 0.75 C ATOM 296 CG LYS A 22 89.488 42.216 37.109 1.00 0.77 C ATOM 297 CD LYS A 22 90.591 42.032 38.157 1.00 0.84 C ATOM 298 CE LYS A 22 90.859 40.539 38.370 1.00 0.95 C ATOM 299 NZ LYS A 22 89.987 40.024 39.466 1.00 1.01 N ATOM 0 H LYS A 22 87.335 40.639 35.254 1.00 0.68 H new ATOM 0 HA LYS A 22 86.100 41.791 37.546 1.00 0.71 H new ATOM 0 HB2 LYS A 22 88.000 43.468 38.054 1.00 0.75 H new ATOM 0 HB3 LYS A 22 88.132 41.868 38.756 1.00 0.75 H new ATOM 0 HG2 LYS A 22 89.444 41.345 36.455 1.00 0.77 H new ATOM 0 HG3 LYS A 22 89.711 43.077 36.479 1.00 0.77 H new ATOM 0 HD2 LYS A 22 91.503 42.532 37.830 1.00 0.84 H new ATOM 0 HD3 LYS A 22 90.293 42.495 39.098 1.00 0.84 H new ATOM 0 HE2 LYS A 22 90.665 39.990 37.449 1.00 0.95 H new ATOM 0 HE3 LYS A 22 91.908 40.380 38.621 1.00 0.95 H new ATOM 0 HZ1 LYS A 22 90.444 39.207 39.919 1.00 1.01 H new ATOM 0 HZ2 LYS A 22 89.838 40.773 40.172 1.00 1.01 H new ATOM 0 HZ3 LYS A 22 89.070 39.733 39.072 1.00 1.01 H new ATOM 313 N ALA A 23 87.578 43.090 34.873 1.00 0.79 N ATOM 314 CA ALA A 23 87.376 44.066 33.760 1.00 0.92 C ATOM 315 C ALA A 23 87.673 43.360 32.428 1.00 0.82 C ATOM 316 O ALA A 23 88.688 43.597 31.795 1.00 0.98 O ATOM 317 CB ALA A 23 88.318 45.261 33.953 1.00 1.18 C ATOM 0 H ALA A 23 88.441 42.549 34.815 1.00 0.79 H new ATOM 0 HA ALA A 23 86.348 44.430 33.756 1.00 0.92 H new ATOM 0 HB1 ALA A 23 88.172 45.974 33.142 1.00 1.18 H new ATOM 0 HB2 ALA A 23 88.101 45.745 34.905 1.00 1.18 H new ATOM 0 HB3 ALA A 23 89.351 44.914 33.949 1.00 1.18 H new ATOM 323 N ASP A 24 86.794 42.479 32.013 1.00 0.66 N ATOM 324 CA ASP A 24 87.009 41.730 30.737 1.00 0.63 C ATOM 325 C ASP A 24 86.376 42.500 29.574 1.00 0.69 C ATOM 326 O ASP A 24 87.033 42.845 28.613 1.00 0.86 O ATOM 327 CB ASP A 24 86.363 40.342 30.846 1.00 0.65 C ATOM 328 CG ASP A 24 86.816 39.652 32.139 1.00 0.65 C ATOM 329 OD1 ASP A 24 87.850 39.004 32.113 1.00 0.72 O ATOM 330 OD2 ASP A 24 86.118 39.780 33.134 1.00 0.67 O ATOM 0 H ASP A 24 85.933 42.246 32.507 1.00 0.66 H new ATOM 0 HA ASP A 24 88.078 41.621 30.556 1.00 0.63 H new ATOM 0 HB2 ASP A 24 85.277 40.435 30.835 1.00 0.65 H new ATOM 0 HB3 ASP A 24 86.639 39.735 29.984 1.00 0.65 H new TER 335 ASP A 24