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 -166:sc= 0 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.37) USER MOD Single : A 17 LYS NZ :NH3+ 176:sc= 1.28 (180deg=1.17) USER MOD Single : A 18 MET CE :methyl -164:sc= -0.337 (180deg=-0.615) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0269 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.26 (180deg=1.09) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 76.885 37.911 16.356 1.00 2.00 N ATOM 2 CA GLN A 1 78.241 37.580 16.883 1.00 1.52 C ATOM 3 C GLN A 1 79.313 38.240 16.003 1.00 1.26 C ATOM 4 O GLN A 1 79.231 38.215 14.786 1.00 1.58 O ATOM 5 CB GLN A 1 78.433 36.058 16.873 1.00 1.73 C ATOM 6 CG GLN A 1 79.232 35.627 18.109 1.00 1.48 C ATOM 7 CD GLN A 1 78.408 34.635 18.934 1.00 1.83 C ATOM 8 OE1 GLN A 1 77.574 35.029 19.724 1.00 2.47 O ATOM 9 NE2 GLN A 1 78.608 33.355 18.787 1.00 2.29 N ATOM 0 H1 GLN A 1 76.161 37.463 16.954 1.00 2.00 H new ATOM 0 H2 GLN A 1 76.751 38.942 16.365 1.00 2.00 H new ATOM 0 H3 GLN A 1 76.796 37.559 15.382 1.00 2.00 H new ATOM 0 HA GLN A 1 78.335 37.952 17.903 1.00 1.52 H new ATOM 0 HB2 GLN A 1 77.463 35.560 16.864 1.00 1.73 H new ATOM 0 HB3 GLN A 1 78.956 35.754 15.966 1.00 1.73 H new ATOM 0 HG2 GLN A 1 80.173 35.169 17.804 1.00 1.48 H new ATOM 0 HG3 GLN A 1 79.483 36.498 18.714 1.00 1.48 H new ATOM 0 HE21 GLN A 1 79.308 33.021 18.124 1.00 2.29 H new ATOM 0 HE22 GLN A 1 78.065 32.688 19.335 1.00 2.29 H new ATOM 18 N GLY A 2 80.317 38.825 16.612 1.00 0.96 N ATOM 19 CA GLY A 2 81.402 39.489 15.824 1.00 0.85 C ATOM 20 C GLY A 2 82.756 39.204 16.476 1.00 0.71 C ATOM 21 O GLY A 2 83.199 39.934 17.344 1.00 0.59 O ATOM 0 H GLY A 2 80.431 38.871 17.625 1.00 0.96 H new ATOM 0 HA2 GLY A 2 81.397 39.122 14.798 1.00 0.85 H new ATOM 0 HA3 GLY A 2 81.227 40.564 15.779 1.00 0.85 H new ATOM 25 N LEU A 3 83.413 38.144 16.064 1.00 0.84 N ATOM 26 CA LEU A 3 84.742 37.794 16.655 1.00 0.86 C ATOM 27 C LEU A 3 85.740 38.933 16.398 1.00 0.81 C ATOM 28 O LEU A 3 86.182 39.144 15.282 1.00 0.97 O ATOM 29 CB LEU A 3 85.259 36.497 16.021 1.00 1.12 C ATOM 30 CG LEU A 3 86.216 35.797 16.990 1.00 1.49 C ATOM 31 CD1 LEU A 3 85.426 34.845 17.891 1.00 2.11 C ATOM 32 CD2 LEU A 3 87.252 34.999 16.195 1.00 1.67 C ATOM 0 H LEU A 3 83.083 37.505 15.341 1.00 0.84 H new ATOM 0 HA LEU A 3 84.633 37.651 17.730 1.00 0.86 H new ATOM 0 HB2 LEU A 3 84.423 35.840 15.781 1.00 1.12 H new ATOM 0 HB3 LEU A 3 85.771 36.717 15.084 1.00 1.12 H new ATOM 0 HG LEU A 3 86.721 36.544 17.603 1.00 1.49 H new ATOM 0 HD11 LEU A 3 86.108 34.347 18.581 1.00 2.11 H new ATOM 0 HD12 LEU A 3 84.686 35.410 18.457 1.00 2.11 H new ATOM 0 HD13 LEU A 3 84.921 34.099 17.278 1.00 2.11 H new ATOM 0 HD21 LEU A 3 87.934 34.500 16.884 1.00 1.67 H new ATOM 0 HD22 LEU A 3 86.745 34.253 15.583 1.00 1.67 H new ATOM 0 HD23 LEU A 3 87.816 35.674 15.552 1.00 1.67 H new ATOM 44 N GLY A 4 86.089 39.671 17.427 1.00 0.69 N ATOM 45 CA GLY A 4 87.051 40.801 17.259 1.00 0.68 C ATOM 46 C GLY A 4 86.588 42.001 18.087 1.00 0.55 C ATOM 47 O GLY A 4 86.947 42.142 19.239 1.00 0.64 O ATOM 0 H GLY A 4 85.746 39.536 18.378 1.00 0.69 H new ATOM 0 HA2 GLY A 4 88.048 40.492 17.574 1.00 0.68 H new ATOM 0 HA3 GLY A 4 87.121 41.078 16.207 1.00 0.68 H new ATOM 51 N CYS A 5 85.799 42.867 17.498 1.00 0.49 N ATOM 52 CA CYS A 5 85.308 44.076 18.230 1.00 0.48 C ATOM 53 C CYS A 5 84.040 43.740 19.031 1.00 0.41 C ATOM 54 O CYS A 5 83.875 44.186 20.153 1.00 0.53 O ATOM 55 CB CYS A 5 84.996 45.178 17.216 1.00 0.60 C ATOM 56 SG CYS A 5 84.540 46.697 18.090 1.00 0.88 S ATOM 0 H CYS A 5 85.472 42.787 16.535 1.00 0.49 H new ATOM 0 HA CYS A 5 86.078 44.413 18.924 1.00 0.48 H new ATOM 0 HB2 CYS A 5 85.864 45.358 16.581 1.00 0.60 H new ATOM 0 HB3 CYS A 5 84.182 44.865 16.562 1.00 0.60 H new ATOM 0 HG CYS A 5 84.277 47.632 17.226 1.00 0.88 H new ATOM 62 N ASP A 6 83.143 42.969 18.462 1.00 0.38 N ATOM 63 CA ASP A 6 81.881 42.613 19.184 1.00 0.39 C ATOM 64 C ASP A 6 82.177 41.597 20.294 1.00 0.32 C ATOM 65 O ASP A 6 81.715 41.743 21.410 1.00 0.39 O ATOM 66 CB ASP A 6 80.875 42.011 18.195 1.00 0.50 C ATOM 67 CG ASP A 6 80.585 43.015 17.075 1.00 0.71 C ATOM 68 OD1 ASP A 6 79.683 43.819 17.246 1.00 0.98 O ATOM 69 OD2 ASP A 6 81.269 42.961 16.065 1.00 0.86 O ATOM 0 H ASP A 6 83.231 42.571 17.527 1.00 0.38 H new ATOM 0 HA ASP A 6 81.461 43.515 19.629 1.00 0.39 H new ATOM 0 HB2 ASP A 6 81.273 41.088 17.774 1.00 0.50 H new ATOM 0 HB3 ASP A 6 79.951 41.753 18.713 1.00 0.50 H new ATOM 74 N GLU A 7 82.939 40.570 19.994 1.00 0.32 N ATOM 75 CA GLU A 7 83.258 39.535 21.027 1.00 0.40 C ATOM 76 C GLU A 7 84.088 40.157 22.158 1.00 0.46 C ATOM 77 O GLU A 7 83.815 39.924 23.323 1.00 0.55 O ATOM 78 CB GLU A 7 84.038 38.386 20.379 1.00 0.55 C ATOM 79 CG GLU A 7 83.165 37.126 20.363 1.00 0.66 C ATOM 80 CD GLU A 7 82.167 37.192 19.200 1.00 0.67 C ATOM 81 OE1 GLU A 7 81.238 37.982 19.282 1.00 0.68 O ATOM 82 OE2 GLU A 7 82.345 36.448 18.250 1.00 0.88 O ATOM 0 H GLU A 7 83.353 40.405 19.077 1.00 0.32 H new ATOM 0 HA GLU A 7 82.328 39.149 21.445 1.00 0.40 H new ATOM 0 HB2 GLU A 7 84.327 38.655 19.363 1.00 0.55 H new ATOM 0 HB3 GLU A 7 84.958 38.198 20.933 1.00 0.55 H new ATOM 0 HG2 GLU A 7 83.793 36.240 20.264 1.00 0.66 H new ATOM 0 HG3 GLU A 7 82.629 37.033 21.308 1.00 0.66 H new ATOM 89 N MET A 8 85.084 40.954 21.834 1.00 0.47 N ATOM 90 CA MET A 8 85.906 41.596 22.909 1.00 0.60 C ATOM 91 C MET A 8 84.999 42.501 23.754 1.00 0.59 C ATOM 92 O MET A 8 85.104 42.537 24.966 1.00 0.70 O ATOM 93 CB MET A 8 87.052 42.415 22.288 1.00 0.67 C ATOM 94 CG MET A 8 86.525 43.725 21.693 1.00 0.60 C ATOM 95 SD MET A 8 87.911 44.699 21.056 1.00 0.77 S ATOM 96 CE MET A 8 87.068 46.301 21.025 1.00 1.33 C ATOM 0 H MET A 8 85.359 41.185 20.879 1.00 0.47 H new ATOM 0 HA MET A 8 86.345 40.826 23.543 1.00 0.60 H new ATOM 0 HB2 MET A 8 87.803 42.632 23.048 1.00 0.67 H new ATOM 0 HB3 MET A 8 87.544 41.830 21.511 1.00 0.67 H new ATOM 0 HG2 MET A 8 85.816 43.514 20.892 1.00 0.60 H new ATOM 0 HG3 MET A 8 85.987 44.292 22.453 1.00 0.60 H new ATOM 0 HE1 MET A 8 87.651 47.008 20.435 1.00 1.33 H new ATOM 0 HE2 MET A 8 86.080 46.184 20.579 1.00 1.33 H new ATOM 0 HE3 MET A 8 86.964 46.677 22.043 1.00 1.33 H new ATOM 106 N LEU A 9 84.091 43.209 23.115 1.00 0.52 N ATOM 107 CA LEU A 9 83.152 44.099 23.854 1.00 0.58 C ATOM 108 C LEU A 9 82.318 43.251 24.823 1.00 0.58 C ATOM 109 O LEU A 9 82.100 43.629 25.960 1.00 0.66 O ATOM 110 CB LEU A 9 82.245 44.801 22.833 1.00 0.57 C ATOM 111 CG LEU A 9 80.985 45.337 23.514 1.00 0.66 C ATOM 112 CD1 LEU A 9 81.330 46.581 24.335 1.00 0.85 C ATOM 113 CD2 LEU A 9 79.953 45.702 22.447 1.00 0.72 C ATOM 0 H LEU A 9 83.965 43.203 22.103 1.00 0.52 H new ATOM 0 HA LEU A 9 83.698 44.849 24.427 1.00 0.58 H new ATOM 0 HB2 LEU A 9 82.786 45.620 22.360 1.00 0.57 H new ATOM 0 HB3 LEU A 9 81.969 44.103 22.043 1.00 0.57 H new ATOM 0 HG LEU A 9 80.577 44.573 24.175 1.00 0.66 H new ATOM 0 HD11 LEU A 9 80.429 46.959 24.818 1.00 0.85 H new ATOM 0 HD12 LEU A 9 82.068 46.323 25.094 1.00 0.85 H new ATOM 0 HD13 LEU A 9 81.739 47.349 23.678 1.00 0.85 H new ATOM 0 HD21 LEU A 9 79.053 46.085 22.928 1.00 0.72 H new ATOM 0 HD22 LEU A 9 80.365 46.466 21.788 1.00 0.72 H new ATOM 0 HD23 LEU A 9 79.704 44.816 21.863 1.00 0.72 H new ATOM 125 N GLN A 10 81.867 42.098 24.380 1.00 0.50 N ATOM 126 CA GLN A 10 81.061 41.206 25.269 1.00 0.52 C ATOM 127 C GLN A 10 81.931 40.737 26.442 1.00 0.54 C ATOM 128 O GLN A 10 81.439 40.537 27.538 1.00 0.58 O ATOM 129 CB GLN A 10 80.567 39.988 24.476 1.00 0.51 C ATOM 130 CG GLN A 10 79.609 40.436 23.362 1.00 0.50 C ATOM 131 CD GLN A 10 78.550 41.388 23.927 1.00 0.61 C ATOM 132 OE1 GLN A 10 77.568 40.955 24.495 1.00 0.76 O ATOM 133 NE2 GLN A 10 78.709 42.676 23.792 1.00 0.66 N ATOM 0 H GLN A 10 82.025 41.739 23.439 1.00 0.50 H new ATOM 0 HA GLN A 10 80.201 41.757 25.649 1.00 0.52 H new ATOM 0 HB2 GLN A 10 81.415 39.457 24.045 1.00 0.51 H new ATOM 0 HB3 GLN A 10 80.060 39.291 25.143 1.00 0.51 H new ATOM 0 HG2 GLN A 10 80.168 40.932 22.569 1.00 0.50 H new ATOM 0 HG3 GLN A 10 79.126 39.567 22.916 1.00 0.50 H new ATOM 0 HE21 GLN A 10 79.534 43.041 23.315 1.00 0.66 H new ATOM 0 HE22 GLN A 10 78.009 43.318 24.163 1.00 0.66 H new ATOM 142 N GLY A 11 83.222 40.577 26.226 1.00 0.54 N ATOM 143 CA GLY A 11 84.129 40.138 27.333 1.00 0.58 C ATOM 144 C GLY A 11 84.187 41.229 28.407 1.00 0.59 C ATOM 145 O GLY A 11 84.312 40.943 29.584 1.00 0.62 O ATOM 0 H GLY A 11 83.682 40.733 25.329 1.00 0.54 H new ATOM 0 HA2 GLY A 11 83.767 39.205 27.766 1.00 0.58 H new ATOM 0 HA3 GLY A 11 85.128 39.942 26.943 1.00 0.58 H new ATOM 149 N PHE A 12 84.077 42.478 28.012 1.00 0.58 N ATOM 150 CA PHE A 12 84.101 43.593 29.011 1.00 0.60 C ATOM 151 C PHE A 12 82.705 43.712 29.628 1.00 0.57 C ATOM 152 O PHE A 12 82.557 43.971 30.809 1.00 0.59 O ATOM 153 CB PHE A 12 84.477 44.919 28.328 1.00 0.66 C ATOM 154 CG PHE A 12 85.568 44.696 27.301 1.00 0.70 C ATOM 155 CD1 PHE A 12 86.636 43.832 27.578 1.00 0.73 C ATOM 156 CD2 PHE A 12 85.503 45.351 26.065 1.00 0.74 C ATOM 157 CE1 PHE A 12 87.635 43.624 26.621 1.00 0.78 C ATOM 158 CE2 PHE A 12 86.501 45.141 25.107 1.00 0.79 C ATOM 159 CZ PHE A 12 87.566 44.277 25.385 1.00 0.81 C ATOM 0 H PHE A 12 83.972 42.771 27.041 1.00 0.58 H new ATOM 0 HA PHE A 12 84.843 43.381 29.780 1.00 0.60 H new ATOM 0 HB2 PHE A 12 83.599 45.349 27.847 1.00 0.66 H new ATOM 0 HB3 PHE A 12 84.814 45.637 29.075 1.00 0.66 H new ATOM 0 HD1 PHE A 12 86.688 43.326 28.531 1.00 0.73 H new ATOM 0 HD2 PHE A 12 84.682 46.019 25.851 1.00 0.74 H new ATOM 0 HE1 PHE A 12 88.459 42.960 26.836 1.00 0.78 H new ATOM 0 HE2 PHE A 12 86.449 45.646 24.153 1.00 0.79 H new ATOM 0 HZ PHE A 12 88.336 44.114 24.645 1.00 0.81 H new ATOM 169 N ALA A 13 81.682 43.508 28.828 1.00 0.55 N ATOM 170 CA ALA A 13 80.280 43.585 29.334 1.00 0.55 C ATOM 171 C ALA A 13 80.030 42.447 30.333 1.00 0.52 C ATOM 172 O ALA A 13 79.491 42.662 31.402 1.00 0.54 O ATOM 173 CB ALA A 13 79.316 43.450 28.152 1.00 0.59 C ATOM 0 H ALA A 13 81.765 43.289 27.835 1.00 0.55 H new ATOM 0 HA ALA A 13 80.121 44.541 29.833 1.00 0.55 H new ATOM 0 HB1 ALA A 13 78.289 43.505 28.512 1.00 0.59 H new ATOM 0 HB2 ALA A 13 79.495 44.257 27.442 1.00 0.59 H new ATOM 0 HB3 ALA A 13 79.477 42.491 27.659 1.00 0.59 H new ATOM 179 N VAL A 14 80.424 41.240 29.990 1.00 0.51 N ATOM 180 CA VAL A 14 80.218 40.079 30.915 1.00 0.50 C ATOM 181 C VAL A 14 81.057 40.270 32.189 1.00 0.45 C ATOM 182 O VAL A 14 80.625 39.930 33.275 1.00 0.47 O ATOM 183 CB VAL A 14 80.625 38.774 30.207 1.00 0.55 C ATOM 184 CG1 VAL A 14 82.125 38.781 29.898 1.00 0.55 C ATOM 185 CG2 VAL A 14 80.305 37.580 31.112 1.00 0.61 C ATOM 0 H VAL A 14 80.880 41.010 29.107 1.00 0.51 H new ATOM 0 HA VAL A 14 79.165 40.022 31.191 1.00 0.50 H new ATOM 0 HB VAL A 14 80.068 38.694 29.273 1.00 0.55 H new ATOM 0 HG11 VAL A 14 82.398 37.852 29.398 1.00 0.55 H new ATOM 0 HG12 VAL A 14 82.359 39.625 29.249 1.00 0.55 H new ATOM 0 HG13 VAL A 14 82.687 38.871 30.827 1.00 0.55 H new ATOM 0 HG21 VAL A 14 80.593 36.656 30.611 1.00 0.61 H new ATOM 0 HG22 VAL A 14 80.858 37.673 32.047 1.00 0.61 H new ATOM 0 HG23 VAL A 14 79.236 37.560 31.323 1.00 0.61 H new ATOM 195 N ALA A 15 82.248 40.813 32.062 1.00 0.43 N ATOM 196 CA ALA A 15 83.119 41.027 33.260 1.00 0.42 C ATOM 197 C ALA A 15 82.487 42.063 34.191 1.00 0.41 C ATOM 198 O ALA A 15 82.372 41.844 35.384 1.00 0.50 O ATOM 199 CB ALA A 15 84.491 41.532 32.811 1.00 0.45 C ATOM 0 H ALA A 15 82.653 41.117 31.177 1.00 0.43 H new ATOM 0 HA ALA A 15 83.226 40.081 33.791 1.00 0.42 H new ATOM 0 HB1 ALA A 15 85.125 41.688 33.684 1.00 0.45 H new ATOM 0 HB2 ALA A 15 84.953 40.795 32.154 1.00 0.45 H new ATOM 0 HB3 ALA A 15 84.374 42.474 32.275 1.00 0.45 H new ATOM 205 N VAL A 16 82.085 43.191 33.656 1.00 0.41 N ATOM 206 CA VAL A 16 81.468 44.252 34.510 1.00 0.46 C ATOM 207 C VAL A 16 80.067 43.814 34.971 1.00 0.50 C ATOM 208 O VAL A 16 79.636 44.152 36.059 1.00 0.60 O ATOM 209 CB VAL A 16 81.385 45.571 33.722 1.00 0.51 C ATOM 210 CG1 VAL A 16 80.343 45.461 32.605 1.00 0.58 C ATOM 211 CG2 VAL A 16 80.992 46.708 34.670 1.00 0.65 C ATOM 0 H VAL A 16 82.158 43.422 32.665 1.00 0.41 H new ATOM 0 HA VAL A 16 82.089 44.406 35.392 1.00 0.46 H new ATOM 0 HB VAL A 16 82.359 45.777 33.279 1.00 0.51 H new ATOM 0 HG11 VAL A 16 80.296 46.402 32.057 1.00 0.58 H new ATOM 0 HG12 VAL A 16 80.623 44.658 31.924 1.00 0.58 H new ATOM 0 HG13 VAL A 16 79.367 45.245 33.038 1.00 0.58 H new ATOM 0 HG21 VAL A 16 80.933 47.643 34.112 1.00 0.65 H new ATOM 0 HG22 VAL A 16 80.022 46.490 35.117 1.00 0.65 H new ATOM 0 HG23 VAL A 16 81.741 46.801 35.456 1.00 0.65 H new ATOM 221 N LYS A 17 79.359 43.066 34.155 1.00 0.49 N ATOM 222 CA LYS A 17 77.989 42.604 34.541 1.00 0.57 C ATOM 223 C LYS A 17 78.086 41.522 35.627 1.00 0.55 C ATOM 224 O LYS A 17 77.303 41.504 36.561 1.00 0.64 O ATOM 225 CB LYS A 17 77.284 42.030 33.308 1.00 0.66 C ATOM 226 CG LYS A 17 75.791 41.850 33.601 1.00 0.82 C ATOM 227 CD LYS A 17 75.505 40.384 33.946 1.00 0.97 C ATOM 228 CE LYS A 17 74.413 40.311 35.017 1.00 1.11 C ATOM 229 NZ LYS A 17 75.032 40.020 36.344 1.00 1.08 N ATOM 0 H LYS A 17 79.674 42.756 33.236 1.00 0.49 H new ATOM 0 HA LYS A 17 77.421 43.448 34.931 1.00 0.57 H new ATOM 0 HB2 LYS A 17 77.419 42.697 32.457 1.00 0.66 H new ATOM 0 HB3 LYS A 17 77.729 41.073 33.036 1.00 0.66 H new ATOM 0 HG2 LYS A 17 75.493 42.493 34.429 1.00 0.82 H new ATOM 0 HG3 LYS A 17 75.202 42.151 32.735 1.00 0.82 H new ATOM 0 HD2 LYS A 17 75.189 39.845 33.053 1.00 0.97 H new ATOM 0 HD3 LYS A 17 76.414 39.901 34.305 1.00 0.97 H new ATOM 0 HE2 LYS A 17 73.866 41.253 35.058 1.00 1.11 H new ATOM 0 HE3 LYS A 17 73.691 39.535 34.763 1.00 1.11 H new ATOM 0 HZ1 LYS A 17 74.298 40.038 37.081 1.00 1.08 H new ATOM 0 HZ2 LYS A 17 75.477 39.080 36.321 1.00 1.08 H new ATOM 0 HZ3 LYS A 17 75.753 40.739 36.556 1.00 1.08 H new ATOM 243 N MET A 18 79.036 40.622 35.508 1.00 0.47 N ATOM 244 CA MET A 18 79.187 39.538 36.530 1.00 0.49 C ATOM 245 C MET A 18 79.928 40.082 37.758 1.00 0.49 C ATOM 246 O MET A 18 79.586 39.767 38.884 1.00 0.66 O ATOM 247 CB MET A 18 79.983 38.375 35.928 1.00 0.52 C ATOM 248 CG MET A 18 79.034 37.433 35.182 1.00 0.77 C ATOM 249 SD MET A 18 78.255 36.301 36.361 1.00 1.08 S ATOM 250 CE MET A 18 79.679 35.210 36.603 1.00 1.35 C ATOM 0 H MET A 18 79.713 40.593 34.746 1.00 0.47 H new ATOM 0 HA MET A 18 78.200 39.188 36.831 1.00 0.49 H new ATOM 0 HB2 MET A 18 80.743 38.756 35.246 1.00 0.52 H new ATOM 0 HB3 MET A 18 80.505 37.832 36.716 1.00 0.52 H new ATOM 0 HG2 MET A 18 78.272 38.009 34.657 1.00 0.77 H new ATOM 0 HG3 MET A 18 79.583 36.869 34.428 1.00 0.77 H new ATOM 0 HE1 MET A 18 79.350 34.281 37.069 1.00 1.35 H new ATOM 0 HE2 MET A 18 80.137 34.990 35.639 1.00 1.35 H new ATOM 0 HE3 MET A 18 80.408 35.701 37.248 1.00 1.35 H new ATOM 260 N GLY A 19 80.939 40.894 37.547 1.00 0.46 N ATOM 261 CA GLY A 19 81.714 41.464 38.693 1.00 0.64 C ATOM 262 C GLY A 19 83.008 40.667 38.883 1.00 0.64 C ATOM 263 O GLY A 19 83.342 40.267 39.984 1.00 0.82 O ATOM 0 H GLY A 19 81.261 41.187 36.624 1.00 0.46 H new ATOM 0 HA2 GLY A 19 81.945 42.512 38.504 1.00 0.64 H new ATOM 0 HA3 GLY A 19 81.116 41.429 39.603 1.00 0.64 H new ATOM 267 N ALA A 20 83.737 40.433 37.815 1.00 0.60 N ATOM 268 CA ALA A 20 85.012 39.660 37.917 1.00 0.72 C ATOM 269 C ALA A 20 85.996 40.140 36.842 1.00 0.77 C ATOM 270 O ALA A 20 85.712 40.083 35.658 1.00 0.90 O ATOM 271 CB ALA A 20 84.721 38.170 37.717 1.00 0.83 C ATOM 0 H ALA A 20 83.500 40.747 36.874 1.00 0.60 H new ATOM 0 HA ALA A 20 85.452 39.817 38.902 1.00 0.72 H new ATOM 0 HB1 ALA A 20 85.650 37.605 37.791 1.00 0.83 H new ATOM 0 HB2 ALA A 20 84.026 37.829 38.485 1.00 0.83 H new ATOM 0 HB3 ALA A 20 84.279 38.014 36.733 1.00 0.83 H new ATOM 277 N THR A 21 87.150 40.613 37.250 1.00 1.02 N ATOM 278 CA THR A 21 88.166 41.102 36.263 1.00 1.26 C ATOM 279 C THR A 21 88.961 39.912 35.713 1.00 1.11 C ATOM 280 O THR A 21 88.976 39.669 34.520 1.00 1.23 O ATOM 281 CB THR A 21 89.123 42.091 36.946 1.00 1.71 C ATOM 282 OG1 THR A 21 89.587 41.540 38.174 1.00 1.78 O ATOM 283 CG2 THR A 21 88.393 43.407 37.220 1.00 2.02 C ATOM 0 H THR A 21 87.433 40.682 38.228 1.00 1.02 H new ATOM 0 HA THR A 21 87.656 41.607 35.443 1.00 1.26 H new ATOM 0 HB THR A 21 89.973 42.278 36.290 1.00 1.71 H new ATOM 0 HG1 THR A 21 90.198 42.172 38.606 1.00 1.78 H new ATOM 0 HG21 THR A 21 89.074 44.107 37.704 1.00 2.02 H new ATOM 0 HG22 THR A 21 88.044 43.832 36.279 1.00 2.02 H new ATOM 0 HG23 THR A 21 87.540 43.221 37.872 1.00 2.02 H new ATOM 291 N LYS A 22 89.619 39.169 36.574 1.00 1.10 N ATOM 292 CA LYS A 22 90.414 37.989 36.110 1.00 1.09 C ATOM 293 C LYS A 22 89.491 36.762 36.008 1.00 1.07 C ATOM 294 O LYS A 22 89.659 35.778 36.710 1.00 1.30 O ATOM 295 CB LYS A 22 91.552 37.720 37.105 1.00 1.34 C ATOM 296 CG LYS A 22 92.729 37.060 36.378 1.00 1.39 C ATOM 297 CD LYS A 22 93.029 35.697 37.014 1.00 1.78 C ATOM 298 CE LYS A 22 92.649 34.577 36.041 1.00 1.99 C ATOM 299 NZ LYS A 22 91.467 33.835 36.570 1.00 2.50 N ATOM 0 H LYS A 22 89.638 39.331 37.581 1.00 1.10 H new ATOM 0 HA LYS A 22 90.843 38.192 35.129 1.00 1.09 H new ATOM 0 HB2 LYS A 22 91.874 38.654 37.565 1.00 1.34 H new ATOM 0 HB3 LYS A 22 91.200 37.073 37.909 1.00 1.34 H new ATOM 0 HG2 LYS A 22 92.493 36.935 35.321 1.00 1.39 H new ATOM 0 HG3 LYS A 22 93.609 37.700 36.434 1.00 1.39 H new ATOM 0 HD2 LYS A 22 94.087 35.628 37.267 1.00 1.78 H new ATOM 0 HD3 LYS A 22 92.471 35.588 37.944 1.00 1.78 H new ATOM 0 HE2 LYS A 22 92.420 34.995 35.061 1.00 1.99 H new ATOM 0 HE3 LYS A 22 93.489 33.896 35.908 1.00 1.99 H new ATOM 0 HZ1 LYS A 22 91.334 32.960 36.024 1.00 2.50 H new ATOM 0 HZ2 LYS A 22 91.625 33.599 37.570 1.00 2.50 H new ATOM 0 HZ3 LYS A 22 90.618 34.429 36.484 1.00 2.50 H new ATOM 313 N ALA A 23 88.517 36.823 35.128 1.00 0.94 N ATOM 314 CA ALA A 23 87.564 35.679 34.953 1.00 1.06 C ATOM 315 C ALA A 23 86.539 36.025 33.861 1.00 1.02 C ATOM 316 O ALA A 23 86.687 35.624 32.721 1.00 1.15 O ATOM 317 CB ALA A 23 86.841 35.400 36.278 1.00 1.20 C ATOM 0 H ALA A 23 88.341 37.622 34.520 1.00 0.94 H new ATOM 0 HA ALA A 23 88.118 34.789 34.655 1.00 1.06 H new ATOM 0 HB1 ALA A 23 86.149 34.568 36.147 1.00 1.20 H new ATOM 0 HB2 ALA A 23 87.572 35.146 37.045 1.00 1.20 H new ATOM 0 HB3 ALA A 23 86.287 36.287 36.584 1.00 1.20 H new ATOM 323 N ASP A 24 85.504 36.767 34.199 1.00 0.96 N ATOM 324 CA ASP A 24 84.472 37.141 33.183 1.00 1.05 C ATOM 325 C ASP A 24 85.017 38.253 32.282 1.00 0.94 C ATOM 326 O ASP A 24 85.332 38.034 31.129 1.00 1.14 O ATOM 327 CB ASP A 24 83.209 37.637 33.897 1.00 1.14 C ATOM 328 CG ASP A 24 82.508 36.462 34.583 1.00 1.28 C ATOM 329 OD1 ASP A 24 81.716 35.806 33.927 1.00 1.60 O ATOM 330 OD2 ASP A 24 82.773 36.240 35.753 1.00 1.42 O ATOM 0 H ASP A 24 85.334 37.128 35.138 1.00 0.96 H new ATOM 0 HA ASP A 24 84.230 36.269 32.576 1.00 1.05 H new ATOM 0 HB2 ASP A 24 83.471 38.397 34.633 1.00 1.14 H new ATOM 0 HB3 ASP A 24 82.535 38.107 33.180 1.00 1.14 H new TER 335 ASP A 24