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 Set 1.1: A 21 THR OG1 : rot -169:sc= 0.899 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -166:sc= 1.52 (180deg=0.0293) USER MOD Set 2.1: A 5 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= 0.165 K(o=0.16,f=-4.8!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.49 X(o=-0.49,f=-0.32) USER MOD Single : A 17 LYS NZ :NH3+ 158:sc= 1.29 (180deg=1.23) USER MOD Single : A 18 MET CE :methyl -149:sc= -0.18 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 79.080 41.177 11.411 1.00 1.53 N ATOM 2 CA GLN A 1 79.499 40.849 12.805 1.00 1.17 C ATOM 3 C GLN A 1 81.008 41.083 12.961 1.00 0.94 C ATOM 4 O GLN A 1 81.802 40.633 12.153 1.00 0.99 O ATOM 5 CB GLN A 1 79.174 39.381 13.104 1.00 1.14 C ATOM 6 CG GLN A 1 78.534 39.264 14.493 1.00 1.19 C ATOM 7 CD GLN A 1 79.559 39.631 15.570 1.00 1.21 C ATOM 8 OE1 GLN A 1 79.522 40.715 16.113 1.00 1.46 O ATOM 9 NE2 GLN A 1 80.480 38.769 15.903 1.00 1.40 N ATOM 0 H1 GLN A 1 78.057 41.017 11.309 1.00 1.53 H new ATOM 0 H2 GLN A 1 79.297 42.174 11.209 1.00 1.53 H new ATOM 0 H3 GLN A 1 79.594 40.569 10.742 1.00 1.53 H new ATOM 0 HA GLN A 1 78.962 41.490 13.504 1.00 1.17 H new ATOM 0 HB2 GLN A 1 78.496 38.987 12.347 1.00 1.14 H new ATOM 0 HB3 GLN A 1 80.083 38.781 13.061 1.00 1.14 H new ATOM 0 HG2 GLN A 1 77.669 39.924 14.562 1.00 1.19 H new ATOM 0 HG3 GLN A 1 78.173 38.248 14.653 1.00 1.19 H new ATOM 0 HE21 GLN A 1 80.513 37.857 15.448 1.00 1.40 H new ATOM 0 HE22 GLN A 1 81.167 39.007 16.619 1.00 1.40 H new ATOM 18 N GLY A 2 81.407 41.778 14.002 1.00 0.85 N ATOM 19 CA GLY A 2 82.861 42.043 14.227 1.00 0.72 C ATOM 20 C GLY A 2 83.475 40.884 15.016 1.00 0.57 C ATOM 21 O GLY A 2 83.746 41.005 16.197 1.00 0.55 O ATOM 0 H GLY A 2 80.784 42.173 14.706 1.00 0.85 H new ATOM 0 HA2 GLY A 2 83.373 42.158 13.271 1.00 0.72 H new ATOM 0 HA3 GLY A 2 82.991 42.978 14.773 1.00 0.72 H new ATOM 25 N LEU A 3 83.692 39.761 14.368 1.00 0.63 N ATOM 26 CA LEU A 3 84.287 38.575 15.066 1.00 0.67 C ATOM 27 C LEU A 3 85.605 38.972 15.752 1.00 0.56 C ATOM 28 O LEU A 3 86.380 39.755 15.227 1.00 0.68 O ATOM 29 CB LEU A 3 84.546 37.451 14.052 1.00 0.93 C ATOM 30 CG LEU A 3 85.490 37.942 12.947 1.00 1.02 C ATOM 31 CD1 LEU A 3 86.821 37.194 13.041 1.00 1.27 C ATOM 32 CD2 LEU A 3 84.855 37.676 11.580 1.00 1.24 C ATOM 0 H LEU A 3 83.481 39.615 13.381 1.00 0.63 H new ATOM 0 HA LEU A 3 83.587 38.222 15.823 1.00 0.67 H new ATOM 0 HB2 LEU A 3 84.982 36.589 14.557 1.00 0.93 H new ATOM 0 HB3 LEU A 3 83.603 37.121 13.615 1.00 0.93 H new ATOM 0 HG LEU A 3 85.664 39.011 13.068 1.00 1.02 H new ATOM 0 HD11 LEU A 3 87.491 37.543 12.256 1.00 1.27 H new ATOM 0 HD12 LEU A 3 87.275 37.380 14.014 1.00 1.27 H new ATOM 0 HD13 LEU A 3 86.647 36.125 12.920 1.00 1.27 H new ATOM 0 HD21 LEU A 3 85.525 38.024 10.794 1.00 1.24 H new ATOM 0 HD22 LEU A 3 84.682 36.606 11.461 1.00 1.24 H new ATOM 0 HD23 LEU A 3 83.906 38.207 11.510 1.00 1.24 H new ATOM 44 N GLY A 4 85.857 38.440 16.925 1.00 0.50 N ATOM 45 CA GLY A 4 87.114 38.782 17.659 1.00 0.52 C ATOM 46 C GLY A 4 86.860 39.977 18.579 1.00 0.43 C ATOM 47 O GLY A 4 86.949 39.869 19.788 1.00 0.52 O ATOM 0 H GLY A 4 85.243 37.782 17.406 1.00 0.50 H new ATOM 0 HA2 GLY A 4 87.451 37.925 18.243 1.00 0.52 H new ATOM 0 HA3 GLY A 4 87.908 39.017 16.951 1.00 0.52 H new ATOM 51 N CYS A 5 86.547 41.113 18.006 1.00 0.39 N ATOM 52 CA CYS A 5 86.285 42.338 18.820 1.00 0.47 C ATOM 53 C CYS A 5 84.943 42.209 19.554 1.00 0.41 C ATOM 54 O CYS A 5 84.843 42.511 20.730 1.00 0.54 O ATOM 55 CB CYS A 5 86.249 43.551 17.890 1.00 0.61 C ATOM 56 SG CYS A 5 86.054 45.063 18.867 1.00 0.90 S ATOM 0 H CYS A 5 86.461 41.244 16.998 1.00 0.39 H new ATOM 0 HA CYS A 5 87.077 42.459 19.560 1.00 0.47 H new ATOM 0 HB2 CYS A 5 87.167 43.600 17.305 1.00 0.61 H new ATOM 0 HB3 CYS A 5 85.425 43.455 17.183 1.00 0.61 H new ATOM 0 HG CYS A 5 86.026 46.092 18.073 1.00 0.90 H new ATOM 62 N ASP A 6 83.913 41.762 18.872 1.00 0.33 N ATOM 63 CA ASP A 6 82.578 41.610 19.529 1.00 0.41 C ATOM 64 C ASP A 6 82.617 40.438 20.517 1.00 0.44 C ATOM 65 O ASP A 6 82.044 40.507 21.590 1.00 0.55 O ATOM 66 CB ASP A 6 81.508 41.351 18.463 1.00 0.49 C ATOM 67 CG ASP A 6 81.012 42.684 17.898 1.00 0.82 C ATOM 68 OD1 ASP A 6 80.103 43.252 18.482 1.00 1.18 O ATOM 69 OD2 ASP A 6 81.549 43.116 16.890 1.00 1.28 O ATOM 0 H ASP A 6 83.942 41.496 17.888 1.00 0.33 H new ATOM 0 HA ASP A 6 82.336 42.525 20.069 1.00 0.41 H new ATOM 0 HB2 ASP A 6 81.919 40.736 17.663 1.00 0.49 H new ATOM 0 HB3 ASP A 6 80.676 40.796 18.896 1.00 0.49 H new ATOM 74 N GLU A 7 83.291 39.365 20.165 1.00 0.41 N ATOM 75 CA GLU A 7 83.371 38.183 21.081 1.00 0.53 C ATOM 76 C GLU A 7 84.144 38.566 22.349 1.00 0.54 C ATOM 77 O GLU A 7 83.684 38.330 23.452 1.00 0.62 O ATOM 78 CB GLU A 7 84.085 37.027 20.372 1.00 0.61 C ATOM 79 CG GLU A 7 83.080 36.255 19.511 1.00 0.72 C ATOM 80 CD GLU A 7 83.102 36.797 18.079 1.00 0.74 C ATOM 81 OE1 GLU A 7 82.392 37.754 17.815 1.00 0.92 O ATOM 82 OE2 GLU A 7 83.833 36.249 17.269 1.00 1.05 O ATOM 0 H GLU A 7 83.789 39.259 19.281 1.00 0.41 H new ATOM 0 HA GLU A 7 82.363 37.870 21.353 1.00 0.53 H new ATOM 0 HB2 GLU A 7 84.893 37.412 19.750 1.00 0.61 H new ATOM 0 HB3 GLU A 7 84.538 36.361 21.106 1.00 0.61 H new ATOM 0 HG2 GLU A 7 83.326 35.193 19.512 1.00 0.72 H new ATOM 0 HG3 GLU A 7 82.079 36.350 19.931 1.00 0.72 H new ATOM 89 N MET A 8 85.306 39.166 22.202 1.00 0.51 N ATOM 90 CA MET A 8 86.101 39.578 23.404 1.00 0.58 C ATOM 91 C MET A 8 85.316 40.633 24.196 1.00 0.54 C ATOM 92 O MET A 8 85.367 40.670 25.411 1.00 0.57 O ATOM 93 CB MET A 8 87.456 40.155 22.963 1.00 0.64 C ATOM 94 CG MET A 8 87.269 41.543 22.341 1.00 0.61 C ATOM 95 SD MET A 8 88.880 42.207 21.851 1.00 0.77 S ATOM 96 CE MET A 8 88.449 43.960 21.977 1.00 1.07 C ATOM 0 H MET A 8 85.735 39.387 21.303 1.00 0.51 H new ATOM 0 HA MET A 8 86.278 38.708 24.037 1.00 0.58 H new ATOM 0 HB2 MET A 8 88.127 40.221 23.820 1.00 0.64 H new ATOM 0 HB3 MET A 8 87.926 39.486 22.241 1.00 0.64 H new ATOM 0 HG2 MET A 8 86.611 41.479 21.474 1.00 0.61 H new ATOM 0 HG3 MET A 8 86.790 42.212 23.056 1.00 0.61 H new ATOM 0 HE1 MET A 8 89.315 44.567 21.713 1.00 1.07 H new ATOM 0 HE2 MET A 8 87.628 44.183 21.295 1.00 1.07 H new ATOM 0 HE3 MET A 8 88.144 44.187 22.999 1.00 1.07 H new ATOM 106 N LEU A 9 84.586 41.481 23.506 1.00 0.51 N ATOM 107 CA LEU A 9 83.783 42.538 24.184 1.00 0.51 C ATOM 108 C LEU A 9 82.757 41.884 25.123 1.00 0.50 C ATOM 109 O LEU A 9 82.530 42.353 26.225 1.00 0.55 O ATOM 110 CB LEU A 9 83.076 43.367 23.105 1.00 0.55 C ATOM 111 CG LEU A 9 81.896 44.137 23.702 1.00 0.62 C ATOM 112 CD1 LEU A 9 82.413 45.300 24.550 1.00 0.76 C ATOM 113 CD2 LEU A 9 81.025 44.680 22.569 1.00 0.70 C ATOM 0 H LEU A 9 84.515 41.481 22.488 1.00 0.51 H new ATOM 0 HA LEU A 9 84.426 43.185 24.781 1.00 0.51 H new ATOM 0 HB2 LEU A 9 83.782 44.065 22.655 1.00 0.55 H new ATOM 0 HB3 LEU A 9 82.724 42.712 22.308 1.00 0.55 H new ATOM 0 HG LEU A 9 81.308 43.469 24.331 1.00 0.62 H new ATOM 0 HD11 LEU A 9 81.569 45.845 24.973 1.00 0.76 H new ATOM 0 HD12 LEU A 9 83.036 44.913 25.356 1.00 0.76 H new ATOM 0 HD13 LEU A 9 83.003 45.971 23.926 1.00 0.76 H new ATOM 0 HD21 LEU A 9 80.183 45.230 22.989 1.00 0.70 H new ATOM 0 HD22 LEU A 9 81.617 45.347 21.942 1.00 0.70 H new ATOM 0 HD23 LEU A 9 80.653 43.851 21.967 1.00 0.70 H new ATOM 125 N GLN A 10 82.144 40.803 24.696 1.00 0.50 N ATOM 126 CA GLN A 10 81.137 40.109 25.559 1.00 0.54 C ATOM 127 C GLN A 10 81.821 39.538 26.810 1.00 0.53 C ATOM 128 O GLN A 10 81.215 39.448 27.862 1.00 0.58 O ATOM 129 CB GLN A 10 80.479 38.967 24.772 1.00 0.64 C ATOM 130 CG GLN A 10 79.695 39.529 23.577 1.00 0.67 C ATOM 131 CD GLN A 10 78.814 40.700 24.025 1.00 0.74 C ATOM 132 OE1 GLN A 10 77.746 40.501 24.568 1.00 0.88 O ATOM 133 NE2 GLN A 10 79.220 41.923 23.817 1.00 0.76 N ATOM 0 H GLN A 10 82.299 40.372 23.785 1.00 0.50 H new ATOM 0 HA GLN A 10 80.376 40.828 25.862 1.00 0.54 H new ATOM 0 HB2 GLN A 10 81.241 38.271 24.421 1.00 0.64 H new ATOM 0 HB3 GLN A 10 79.810 38.405 25.423 1.00 0.64 H new ATOM 0 HG2 GLN A 10 80.387 39.860 22.803 1.00 0.67 H new ATOM 0 HG3 GLN A 10 79.076 38.746 23.138 1.00 0.67 H new ATOM 0 HE21 GLN A 10 80.117 42.092 23.361 1.00 0.76 H new ATOM 0 HE22 GLN A 10 78.641 42.710 24.110 1.00 0.76 H new ATOM 142 N GLY A 11 83.081 39.164 26.708 1.00 0.51 N ATOM 143 CA GLY A 11 83.807 38.609 27.893 1.00 0.53 C ATOM 144 C GLY A 11 83.937 39.688 28.974 1.00 0.49 C ATOM 145 O GLY A 11 84.010 39.387 30.150 1.00 0.52 O ATOM 0 H GLY A 11 83.634 39.221 25.853 1.00 0.51 H new ATOM 0 HA2 GLY A 11 83.270 37.747 28.289 1.00 0.53 H new ATOM 0 HA3 GLY A 11 84.795 38.259 27.595 1.00 0.53 H new ATOM 149 N PHE A 12 83.947 40.943 28.585 1.00 0.47 N ATOM 150 CA PHE A 12 84.051 42.047 29.589 1.00 0.47 C ATOM 151 C PHE A 12 82.667 42.280 30.198 1.00 0.43 C ATOM 152 O PHE A 12 82.536 42.559 31.375 1.00 0.47 O ATOM 153 CB PHE A 12 84.541 43.335 28.908 1.00 0.51 C ATOM 154 CG PHE A 12 85.675 43.022 27.954 1.00 0.54 C ATOM 155 CD1 PHE A 12 86.658 42.086 28.306 1.00 0.59 C ATOM 156 CD2 PHE A 12 85.735 43.663 26.712 1.00 0.59 C ATOM 157 CE1 PHE A 12 87.697 41.794 27.416 1.00 0.64 C ATOM 158 CE2 PHE A 12 86.774 43.369 25.821 1.00 0.65 C ATOM 159 CZ PHE A 12 87.754 42.434 26.174 1.00 0.66 C ATOM 0 H PHE A 12 83.887 41.248 27.614 1.00 0.47 H new ATOM 0 HA PHE A 12 84.763 41.773 30.367 1.00 0.47 H new ATOM 0 HB2 PHE A 12 83.719 43.804 28.367 1.00 0.51 H new ATOM 0 HB3 PHE A 12 84.876 44.049 29.661 1.00 0.51 H new ATOM 0 HD1 PHE A 12 86.613 41.590 29.265 1.00 0.59 H new ATOM 0 HD2 PHE A 12 84.979 44.385 26.440 1.00 0.59 H new ATOM 0 HE1 PHE A 12 88.455 41.074 27.688 1.00 0.64 H new ATOM 0 HE2 PHE A 12 86.819 43.863 24.862 1.00 0.65 H new ATOM 0 HZ PHE A 12 88.555 42.207 25.486 1.00 0.66 H new ATOM 169 N ALA A 13 81.633 42.149 29.395 1.00 0.44 N ATOM 170 CA ALA A 13 80.240 42.341 29.897 1.00 0.46 C ATOM 171 C ALA A 13 79.870 41.181 30.832 1.00 0.43 C ATOM 172 O ALA A 13 79.373 41.390 31.923 1.00 0.46 O ATOM 173 CB ALA A 13 79.279 42.365 28.706 1.00 0.54 C ATOM 0 H ALA A 13 81.701 41.915 28.405 1.00 0.44 H new ATOM 0 HA ALA A 13 80.171 43.281 30.444 1.00 0.46 H new ATOM 0 HB1 ALA A 13 78.259 42.505 29.064 1.00 0.54 H new ATOM 0 HB2 ALA A 13 79.545 43.186 28.040 1.00 0.54 H new ATOM 0 HB3 ALA A 13 79.347 41.422 28.164 1.00 0.54 H new ATOM 179 N VAL A 14 80.117 39.960 30.409 1.00 0.42 N ATOM 180 CA VAL A 14 79.792 38.774 31.267 1.00 0.44 C ATOM 181 C VAL A 14 80.618 38.828 32.558 1.00 0.37 C ATOM 182 O VAL A 14 80.146 38.465 33.621 1.00 0.43 O ATOM 183 CB VAL A 14 80.115 37.474 30.509 1.00 0.51 C ATOM 184 CG1 VAL A 14 79.313 37.421 29.207 1.00 0.62 C ATOM 185 CG2 VAL A 14 81.612 37.414 30.183 1.00 0.51 C ATOM 0 H VAL A 14 80.531 39.735 29.504 1.00 0.42 H new ATOM 0 HA VAL A 14 78.730 38.794 31.512 1.00 0.44 H new ATOM 0 HB VAL A 14 79.848 36.625 31.138 1.00 0.51 H new ATOM 0 HG11 VAL A 14 79.545 36.499 28.674 1.00 0.62 H new ATOM 0 HG12 VAL A 14 78.247 37.450 29.435 1.00 0.62 H new ATOM 0 HG13 VAL A 14 79.574 38.276 28.584 1.00 0.62 H new ATOM 0 HG21 VAL A 14 81.831 36.491 29.647 1.00 0.51 H new ATOM 0 HG22 VAL A 14 81.884 38.268 29.562 1.00 0.51 H new ATOM 0 HG23 VAL A 14 82.187 37.441 31.108 1.00 0.51 H new ATOM 195 N ALA A 15 81.849 39.277 32.466 1.00 0.32 N ATOM 196 CA ALA A 15 82.724 39.357 33.671 1.00 0.30 C ATOM 197 C ALA A 15 82.293 40.526 34.561 1.00 0.27 C ATOM 198 O ALA A 15 82.123 40.368 35.756 1.00 0.31 O ATOM 199 CB ALA A 15 84.170 39.563 33.226 1.00 0.34 C ATOM 0 H ALA A 15 82.284 39.593 31.599 1.00 0.32 H new ATOM 0 HA ALA A 15 82.638 38.431 34.239 1.00 0.30 H new ATOM 0 HB1 ALA A 15 84.815 39.622 34.102 1.00 0.34 H new ATOM 0 HB2 ALA A 15 84.482 38.725 32.602 1.00 0.34 H new ATOM 0 HB3 ALA A 15 84.247 40.489 32.655 1.00 0.34 H new ATOM 205 N VAL A 16 82.122 41.696 33.990 1.00 0.28 N ATOM 206 CA VAL A 16 81.710 42.879 34.808 1.00 0.33 C ATOM 207 C VAL A 16 80.318 42.639 35.413 1.00 0.34 C ATOM 208 O VAL A 16 80.033 43.075 36.513 1.00 0.42 O ATOM 209 CB VAL A 16 81.705 44.147 33.936 1.00 0.42 C ATOM 210 CG1 VAL A 16 80.496 44.148 32.996 1.00 0.48 C ATOM 211 CG2 VAL A 16 81.644 45.384 34.836 1.00 0.54 C ATOM 0 H VAL A 16 82.250 41.881 32.995 1.00 0.28 H new ATOM 0 HA VAL A 16 82.425 43.018 35.619 1.00 0.33 H new ATOM 0 HB VAL A 16 82.617 44.164 33.339 1.00 0.42 H new ATOM 0 HG11 VAL A 16 80.509 45.052 32.387 1.00 0.48 H new ATOM 0 HG12 VAL A 16 80.539 43.273 32.347 1.00 0.48 H new ATOM 0 HG13 VAL A 16 79.578 44.120 33.583 1.00 0.48 H new ATOM 0 HG21 VAL A 16 81.640 46.283 34.219 1.00 0.54 H new ATOM 0 HG22 VAL A 16 80.735 45.352 35.437 1.00 0.54 H new ATOM 0 HG23 VAL A 16 82.513 45.399 35.494 1.00 0.54 H new ATOM 221 N LYS A 17 79.457 41.942 34.706 1.00 0.32 N ATOM 222 CA LYS A 17 78.088 41.661 35.238 1.00 0.36 C ATOM 223 C LYS A 17 78.180 40.643 36.382 1.00 0.34 C ATOM 224 O LYS A 17 77.459 40.735 37.360 1.00 0.43 O ATOM 225 CB LYS A 17 77.214 41.095 34.115 1.00 0.43 C ATOM 226 CG LYS A 17 75.751 41.051 34.569 1.00 0.56 C ATOM 227 CD LYS A 17 75.394 39.632 35.025 1.00 0.69 C ATOM 228 CE LYS A 17 74.443 39.699 36.225 1.00 0.89 C ATOM 229 NZ LYS A 17 75.181 39.332 37.469 1.00 1.17 N ATOM 0 H LYS A 17 79.647 41.556 33.781 1.00 0.32 H new ATOM 0 HA LYS A 17 77.646 42.584 35.613 1.00 0.36 H new ATOM 0 HB2 LYS A 17 77.309 41.712 33.222 1.00 0.43 H new ATOM 0 HB3 LYS A 17 77.552 40.094 33.848 1.00 0.43 H new ATOM 0 HG2 LYS A 17 75.592 41.756 35.385 1.00 0.56 H new ATOM 0 HG3 LYS A 17 75.097 41.356 33.752 1.00 0.56 H new ATOM 0 HD2 LYS A 17 74.925 39.084 34.208 1.00 0.69 H new ATOM 0 HD3 LYS A 17 76.299 39.088 35.296 1.00 0.69 H new ATOM 0 HE2 LYS A 17 74.029 40.703 36.318 1.00 0.89 H new ATOM 0 HE3 LYS A 17 73.603 39.021 36.075 1.00 0.89 H new ATOM 0 HZ1 LYS A 17 74.683 39.721 38.295 1.00 1.17 H new ATOM 0 HZ2 LYS A 17 75.231 38.296 37.550 1.00 1.17 H new ATOM 0 HZ3 LYS A 17 76.144 39.723 37.429 1.00 1.17 H new ATOM 243 N MET A 18 79.062 39.675 36.267 1.00 0.33 N ATOM 244 CA MET A 18 79.208 38.648 37.345 1.00 0.43 C ATOM 245 C MET A 18 79.987 39.248 38.523 1.00 0.48 C ATOM 246 O MET A 18 79.552 39.178 39.658 1.00 0.63 O ATOM 247 CB MET A 18 79.963 37.432 36.796 1.00 0.51 C ATOM 248 CG MET A 18 78.971 36.312 36.474 1.00 0.59 C ATOM 249 SD MET A 18 78.358 35.583 38.014 1.00 0.84 S ATOM 250 CE MET A 18 79.878 34.717 38.481 1.00 1.77 C ATOM 0 H MET A 18 79.687 39.554 35.470 1.00 0.33 H new ATOM 0 HA MET A 18 78.220 38.337 37.685 1.00 0.43 H new ATOM 0 HB2 MET A 18 80.516 37.710 35.899 1.00 0.51 H new ATOM 0 HB3 MET A 18 80.694 37.085 37.527 1.00 0.51 H new ATOM 0 HG2 MET A 18 78.139 36.706 35.890 1.00 0.59 H new ATOM 0 HG3 MET A 18 79.455 35.548 35.865 1.00 0.59 H new ATOM 0 HE1 MET A 18 79.626 33.812 39.034 1.00 1.77 H new ATOM 0 HE2 MET A 18 80.435 34.450 37.583 1.00 1.77 H new ATOM 0 HE3 MET A 18 80.489 35.367 39.108 1.00 1.77 H new ATOM 260 N GLY A 19 81.130 39.839 38.259 1.00 0.45 N ATOM 261 CA GLY A 19 81.940 40.448 39.359 1.00 0.57 C ATOM 262 C GLY A 19 83.035 41.343 38.770 1.00 0.50 C ATOM 263 O GLY A 19 82.820 42.516 38.522 1.00 0.64 O ATOM 0 H GLY A 19 81.536 39.925 37.327 1.00 0.45 H new ATOM 0 HA2 GLY A 19 81.295 41.032 40.016 1.00 0.57 H new ATOM 0 HA3 GLY A 19 82.389 39.664 39.968 1.00 0.57 H new ATOM 267 N ALA A 20 84.208 40.797 38.550 1.00 0.50 N ATOM 268 CA ALA A 20 85.332 41.607 37.983 1.00 0.59 C ATOM 269 C ALA A 20 85.207 41.685 36.456 1.00 0.44 C ATOM 270 O ALA A 20 85.044 40.683 35.785 1.00 0.43 O ATOM 271 CB ALA A 20 86.668 40.957 38.355 1.00 0.79 C ATOM 0 H ALA A 20 84.435 39.821 38.740 1.00 0.50 H new ATOM 0 HA ALA A 20 85.288 42.615 38.395 1.00 0.59 H new ATOM 0 HB1 ALA A 20 87.487 41.546 37.942 1.00 0.79 H new ATOM 0 HB2 ALA A 20 86.762 40.915 39.440 1.00 0.79 H new ATOM 0 HB3 ALA A 20 86.707 39.947 37.948 1.00 0.79 H new ATOM 277 N THR A 21 85.290 42.878 35.909 1.00 0.50 N ATOM 278 CA THR A 21 85.181 43.057 34.421 1.00 0.47 C ATOM 279 C THR A 21 86.318 42.311 33.694 1.00 0.44 C ATOM 280 O THR A 21 86.200 41.990 32.524 1.00 0.52 O ATOM 281 CB THR A 21 85.241 44.558 34.078 1.00 0.65 C ATOM 282 OG1 THR A 21 85.238 44.729 32.665 1.00 0.73 O ATOM 283 CG2 THR A 21 86.512 45.184 34.662 1.00 0.74 C ATOM 0 H THR A 21 85.430 43.742 36.433 1.00 0.50 H new ATOM 0 HA THR A 21 84.230 42.641 34.089 1.00 0.47 H new ATOM 0 HB THR A 21 84.369 45.051 34.508 1.00 0.65 H new ATOM 0 HG1 THR A 21 85.450 45.661 32.448 1.00 0.73 H new ATOM 0 HG21 THR A 21 86.543 46.245 34.413 1.00 0.74 H new ATOM 0 HG22 THR A 21 86.511 45.066 35.746 1.00 0.74 H new ATOM 0 HG23 THR A 21 87.387 44.687 34.244 1.00 0.74 H new ATOM 291 N LYS A 22 87.414 42.038 34.368 1.00 0.52 N ATOM 292 CA LYS A 22 88.549 41.319 33.708 1.00 0.64 C ATOM 293 C LYS A 22 88.822 39.985 34.427 1.00 0.77 C ATOM 294 O LYS A 22 89.952 39.530 34.499 1.00 1.06 O ATOM 295 CB LYS A 22 89.800 42.208 33.753 1.00 0.80 C ATOM 296 CG LYS A 22 89.907 43.010 32.453 1.00 0.83 C ATOM 297 CD LYS A 22 89.097 44.303 32.579 1.00 0.72 C ATOM 298 CE LYS A 22 88.563 44.714 31.205 1.00 0.77 C ATOM 299 NZ LYS A 22 87.197 44.148 31.009 1.00 0.86 N ATOM 0 H LYS A 22 87.569 42.283 35.346 1.00 0.52 H new ATOM 0 HA LYS A 22 88.290 41.105 32.671 1.00 0.64 H new ATOM 0 HB2 LYS A 22 89.747 42.884 34.606 1.00 0.80 H new ATOM 0 HB3 LYS A 22 90.690 41.594 33.888 1.00 0.80 H new ATOM 0 HG2 LYS A 22 90.951 43.242 32.242 1.00 0.83 H new ATOM 0 HG3 LYS A 22 89.537 42.417 31.617 1.00 0.83 H new ATOM 0 HD2 LYS A 22 88.269 44.158 33.273 1.00 0.72 H new ATOM 0 HD3 LYS A 22 89.722 45.096 32.989 1.00 0.72 H new ATOM 0 HE2 LYS A 22 88.532 45.801 31.126 1.00 0.77 H new ATOM 0 HE3 LYS A 22 89.232 44.356 30.422 1.00 0.77 H new ATOM 0 HZ1 LYS A 22 86.932 44.221 30.006 1.00 0.86 H new ATOM 0 HZ2 LYS A 22 87.191 43.149 31.297 1.00 0.86 H new ATOM 0 HZ3 LYS A 22 86.515 44.679 31.587 1.00 0.86 H new ATOM 313 N ALA A 23 87.795 39.347 34.948 1.00 0.69 N ATOM 314 CA ALA A 23 87.993 38.038 35.650 1.00 0.88 C ATOM 315 C ALA A 23 86.627 37.391 35.946 1.00 0.81 C ATOM 316 O ALA A 23 86.082 36.691 35.112 1.00 0.97 O ATOM 317 CB ALA A 23 88.771 38.265 36.954 1.00 1.02 C ATOM 0 H ALA A 23 86.831 39.678 34.916 1.00 0.69 H new ATOM 0 HA ALA A 23 88.565 37.366 35.010 1.00 0.88 H new ATOM 0 HB1 ALA A 23 88.914 37.312 37.463 1.00 1.02 H new ATOM 0 HB2 ALA A 23 89.742 38.704 36.726 1.00 1.02 H new ATOM 0 HB3 ALA A 23 88.210 38.941 37.600 1.00 1.02 H new ATOM 323 N ASP A 24 86.072 37.616 37.120 1.00 0.72 N ATOM 324 CA ASP A 24 84.748 37.010 37.460 1.00 0.68 C ATOM 325 C ASP A 24 83.627 37.853 36.846 1.00 0.58 C ATOM 326 O ASP A 24 82.809 37.360 36.097 1.00 0.82 O ATOM 327 CB ASP A 24 84.586 36.961 38.986 1.00 0.72 C ATOM 328 CG ASP A 24 83.225 36.355 39.347 1.00 0.75 C ATOM 329 OD1 ASP A 24 83.133 35.140 39.398 1.00 1.06 O ATOM 330 OD2 ASP A 24 82.299 37.119 39.568 1.00 0.84 O ATOM 0 H ASP A 24 86.483 38.194 37.853 1.00 0.72 H new ATOM 0 HA ASP A 24 84.696 35.998 37.060 1.00 0.68 H new ATOM 0 HB2 ASP A 24 85.387 36.367 39.427 1.00 0.72 H new ATOM 0 HB3 ASP A 24 84.668 37.965 39.402 1.00 0.72 H new TER 335 ASP A 24