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 5 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 8 MET CE :methyl -166:sc= 0 (180deg=-0.123) USER MOD Single : A 1 GLN : amide:sc= -0.101 K(o=-0.1,f=-6.1!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.67 X(o=-0.67,f=-0.47) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 1.26 (180deg=1.17) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 22 LYS NZ :NH3+ 178:sc= 1.28 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 86.802 32.823 15.352 1.00 1.84 N ATOM 2 CA GLN A 1 87.063 33.684 16.541 1.00 1.32 C ATOM 3 C GLN A 1 86.229 34.970 16.438 1.00 1.08 C ATOM 4 O GLN A 1 86.471 35.812 15.591 1.00 1.36 O ATOM 5 CB GLN A 1 88.555 34.037 16.596 1.00 1.47 C ATOM 6 CG GLN A 1 89.041 34.003 18.050 1.00 1.65 C ATOM 7 CD GLN A 1 88.506 35.224 18.802 1.00 1.81 C ATOM 8 OE1 GLN A 1 87.511 35.137 19.493 1.00 1.93 O ATOM 9 NE2 GLN A 1 89.126 36.367 18.697 1.00 2.21 N ATOM 0 H1 GLN A 1 87.367 31.953 15.423 1.00 1.84 H new ATOM 0 H2 GLN A 1 85.792 32.578 15.316 1.00 1.84 H new ATOM 0 H3 GLN A 1 87.065 33.337 14.487 1.00 1.84 H new ATOM 0 HA GLN A 1 86.784 33.148 17.448 1.00 1.32 H new ATOM 0 HB2 GLN A 1 89.128 33.331 15.994 1.00 1.47 H new ATOM 0 HB3 GLN A 1 88.720 35.027 16.170 1.00 1.47 H new ATOM 0 HG2 GLN A 1 88.702 33.088 18.535 1.00 1.65 H new ATOM 0 HG3 GLN A 1 90.131 33.995 18.079 1.00 1.65 H new ATOM 0 HE21 GLN A 1 89.962 36.442 18.117 1.00 2.21 H new ATOM 0 HE22 GLN A 1 88.775 37.185 19.195 1.00 2.21 H new ATOM 18 N GLY A 2 85.247 35.122 17.297 1.00 1.02 N ATOM 19 CA GLY A 2 84.388 36.347 17.263 1.00 1.06 C ATOM 20 C GLY A 2 84.597 37.161 18.542 1.00 0.94 C ATOM 21 O GLY A 2 83.661 37.427 19.275 1.00 1.03 O ATOM 0 H GLY A 2 85.004 34.447 18.022 1.00 1.02 H new ATOM 0 HA2 GLY A 2 84.636 36.952 16.391 1.00 1.06 H new ATOM 0 HA3 GLY A 2 83.339 36.065 17.168 1.00 1.06 H new ATOM 25 N LEU A 3 85.818 37.557 18.814 1.00 0.85 N ATOM 26 CA LEU A 3 86.099 38.356 20.044 1.00 0.79 C ATOM 27 C LEU A 3 87.156 39.426 19.735 1.00 0.75 C ATOM 28 O LEU A 3 88.346 39.203 19.883 1.00 1.04 O ATOM 29 CB LEU A 3 86.600 37.427 21.157 1.00 0.85 C ATOM 30 CG LEU A 3 86.442 38.119 22.513 1.00 0.90 C ATOM 31 CD1 LEU A 3 85.071 37.783 23.103 1.00 0.99 C ATOM 32 CD2 LEU A 3 87.537 37.631 23.464 1.00 1.04 C ATOM 0 H LEU A 3 86.633 37.359 18.234 1.00 0.85 H new ATOM 0 HA LEU A 3 85.184 38.847 20.375 1.00 0.79 H new ATOM 0 HB2 LEU A 3 86.037 36.493 21.146 1.00 0.85 H new ATOM 0 HB3 LEU A 3 87.646 37.171 20.988 1.00 0.85 H new ATOM 0 HG LEU A 3 86.526 39.198 22.381 1.00 0.90 H new ATOM 0 HD11 LEU A 3 84.960 38.276 24.069 1.00 0.99 H new ATOM 0 HD12 LEU A 3 84.289 38.129 22.427 1.00 0.99 H new ATOM 0 HD13 LEU A 3 84.986 36.704 23.235 1.00 0.99 H new ATOM 0 HD21 LEU A 3 87.426 38.123 24.430 1.00 1.04 H new ATOM 0 HD22 LEU A 3 87.452 36.552 23.594 1.00 1.04 H new ATOM 0 HD23 LEU A 3 88.515 37.870 23.046 1.00 1.04 H new ATOM 44 N GLY A 4 86.723 40.587 19.306 1.00 0.65 N ATOM 45 CA GLY A 4 87.680 41.688 18.984 1.00 0.72 C ATOM 46 C GLY A 4 87.748 42.667 20.159 1.00 0.66 C ATOM 47 O GLY A 4 87.924 42.270 21.295 1.00 0.69 O ATOM 0 H GLY A 4 85.740 40.819 19.165 1.00 0.65 H new ATOM 0 HA2 GLY A 4 88.669 41.277 18.782 1.00 0.72 H new ATOM 0 HA3 GLY A 4 87.361 42.209 18.081 1.00 0.72 H new ATOM 51 N CYS A 5 87.611 43.942 19.888 1.00 0.70 N ATOM 52 CA CYS A 5 87.669 44.964 20.981 1.00 0.72 C ATOM 53 C CYS A 5 86.284 45.131 21.622 1.00 0.61 C ATOM 54 O CYS A 5 86.165 45.261 22.827 1.00 0.64 O ATOM 55 CB CYS A 5 88.127 46.303 20.397 1.00 0.88 C ATOM 56 SG CYS A 5 88.601 47.419 21.742 1.00 1.22 S ATOM 0 H CYS A 5 87.461 44.321 18.953 1.00 0.70 H new ATOM 0 HA CYS A 5 88.374 44.633 21.743 1.00 0.72 H new ATOM 0 HB2 CYS A 5 88.970 46.149 19.724 1.00 0.88 H new ATOM 0 HB3 CYS A 5 87.326 46.748 19.807 1.00 0.88 H new ATOM 0 HG CYS A 5 88.992 48.555 21.246 1.00 1.22 H new ATOM 62 N ASP A 6 85.239 45.135 20.826 1.00 0.57 N ATOM 63 CA ASP A 6 83.861 45.303 21.383 1.00 0.51 C ATOM 64 C ASP A 6 83.357 43.977 21.967 1.00 0.42 C ATOM 65 O ASP A 6 82.756 43.955 23.025 1.00 0.42 O ATOM 66 CB ASP A 6 82.911 45.765 20.273 1.00 0.59 C ATOM 67 CG ASP A 6 81.653 46.375 20.899 1.00 1.27 C ATOM 68 OD1 ASP A 6 80.722 45.630 21.161 1.00 1.69 O ATOM 69 OD2 ASP A 6 81.642 47.577 21.107 1.00 1.82 O ATOM 0 H ASP A 6 85.284 45.029 19.813 1.00 0.57 H new ATOM 0 HA ASP A 6 83.891 46.050 22.176 1.00 0.51 H new ATOM 0 HB2 ASP A 6 83.407 46.499 19.638 1.00 0.59 H new ATOM 0 HB3 ASP A 6 82.641 44.922 19.636 1.00 0.59 H new ATOM 74 N GLU A 7 83.590 42.876 21.289 1.00 0.39 N ATOM 75 CA GLU A 7 83.109 41.554 21.806 1.00 0.36 C ATOM 76 C GLU A 7 83.806 41.235 23.132 1.00 0.37 C ATOM 77 O GLU A 7 83.164 40.836 24.088 1.00 0.40 O ATOM 78 CB GLU A 7 83.415 40.455 20.785 1.00 0.40 C ATOM 79 CG GLU A 7 82.610 40.701 19.503 1.00 0.45 C ATOM 80 CD GLU A 7 83.530 41.264 18.417 1.00 0.59 C ATOM 81 OE1 GLU A 7 84.112 40.473 17.693 1.00 0.79 O ATOM 82 OE2 GLU A 7 83.646 42.477 18.333 1.00 0.74 O ATOM 0 H GLU A 7 84.092 42.836 20.402 1.00 0.39 H new ATOM 0 HA GLU A 7 82.032 41.603 21.967 1.00 0.36 H new ATOM 0 HB2 GLU A 7 84.481 40.442 20.559 1.00 0.40 H new ATOM 0 HB3 GLU A 7 83.165 39.479 21.201 1.00 0.40 H new ATOM 0 HG2 GLU A 7 82.156 39.770 19.162 1.00 0.45 H new ATOM 0 HG3 GLU A 7 81.796 41.398 19.701 1.00 0.45 H new ATOM 89 N MET A 8 85.105 41.426 23.210 1.00 0.43 N ATOM 90 CA MET A 8 85.820 41.155 24.495 1.00 0.51 C ATOM 91 C MET A 8 85.253 42.090 25.572 1.00 0.48 C ATOM 92 O MET A 8 85.023 41.687 26.696 1.00 0.52 O ATOM 93 CB MET A 8 87.332 41.386 24.324 1.00 0.62 C ATOM 94 CG MET A 8 87.636 42.881 24.177 1.00 0.63 C ATOM 95 SD MET A 8 89.421 43.119 23.995 1.00 0.86 S ATOM 96 CE MET A 8 89.460 44.869 24.453 1.00 0.95 C ATOM 0 H MET A 8 85.694 41.755 22.445 1.00 0.43 H new ATOM 0 HA MET A 8 85.671 40.117 24.792 1.00 0.51 H new ATOM 0 HB2 MET A 8 87.866 40.984 25.185 1.00 0.62 H new ATOM 0 HB3 MET A 8 87.691 40.848 23.446 1.00 0.62 H new ATOM 0 HG2 MET A 8 87.114 43.286 23.310 1.00 0.63 H new ATOM 0 HG3 MET A 8 87.273 43.424 25.049 1.00 0.63 H new ATOM 0 HE1 MET A 8 90.423 45.297 24.175 1.00 0.95 H new ATOM 0 HE2 MET A 8 88.663 45.399 23.932 1.00 0.95 H new ATOM 0 HE3 MET A 8 89.317 44.967 25.529 1.00 0.95 H new ATOM 106 N LEU A 9 85.001 43.332 25.215 1.00 0.45 N ATOM 107 CA LEU A 9 84.427 44.312 26.181 1.00 0.45 C ATOM 108 C LEU A 9 83.044 43.820 26.629 1.00 0.39 C ATOM 109 O LEU A 9 82.730 43.822 27.806 1.00 0.43 O ATOM 110 CB LEU A 9 84.319 45.676 25.483 1.00 0.48 C ATOM 111 CG LEU A 9 83.308 46.572 26.202 1.00 0.50 C ATOM 112 CD1 LEU A 9 83.918 47.103 27.500 1.00 0.65 C ATOM 113 CD2 LEU A 9 82.944 47.748 25.294 1.00 0.61 C ATOM 0 H LEU A 9 85.173 43.706 24.282 1.00 0.45 H new ATOM 0 HA LEU A 9 85.063 44.410 27.061 1.00 0.45 H new ATOM 0 HB2 LEU A 9 85.295 46.160 25.467 1.00 0.48 H new ATOM 0 HB3 LEU A 9 84.016 45.536 24.445 1.00 0.48 H new ATOM 0 HG LEU A 9 82.414 45.994 26.436 1.00 0.50 H new ATOM 0 HD11 LEU A 9 83.194 47.740 28.008 1.00 0.65 H new ATOM 0 HD12 LEU A 9 84.182 46.266 28.147 1.00 0.65 H new ATOM 0 HD13 LEU A 9 84.813 47.681 27.271 1.00 0.65 H new ATOM 0 HD21 LEU A 9 82.224 48.390 25.801 1.00 0.61 H new ATOM 0 HD22 LEU A 9 83.842 48.321 25.064 1.00 0.61 H new ATOM 0 HD23 LEU A 9 82.507 47.372 24.369 1.00 0.61 H new ATOM 125 N GLN A 10 82.224 43.384 25.696 1.00 0.33 N ATOM 126 CA GLN A 10 80.865 42.874 26.057 1.00 0.31 C ATOM 127 C GLN A 10 81.006 41.649 26.970 1.00 0.33 C ATOM 128 O GLN A 10 80.180 41.421 27.836 1.00 0.37 O ATOM 129 CB GLN A 10 80.098 42.477 24.787 1.00 0.32 C ATOM 130 CG GLN A 10 79.807 43.717 23.929 1.00 0.35 C ATOM 131 CD GLN A 10 79.288 44.861 24.805 1.00 0.45 C ATOM 132 OE1 GLN A 10 78.128 44.892 25.163 1.00 0.60 O ATOM 133 NE2 GLN A 10 80.107 45.808 25.170 1.00 0.54 N ATOM 0 H GLN A 10 82.442 43.361 24.700 1.00 0.33 H new ATOM 0 HA GLN A 10 80.315 43.659 26.576 1.00 0.31 H new ATOM 0 HB2 GLN A 10 80.681 41.758 24.212 1.00 0.32 H new ATOM 0 HB3 GLN A 10 79.163 41.986 25.057 1.00 0.32 H new ATOM 0 HG2 GLN A 10 80.713 44.030 23.411 1.00 0.35 H new ATOM 0 HG3 GLN A 10 79.070 43.473 23.164 1.00 0.35 H new ATOM 0 HE21 GLN A 10 81.082 45.783 24.870 1.00 0.54 H new ATOM 0 HE22 GLN A 10 79.773 46.574 25.756 1.00 0.54 H new ATOM 142 N GLY A 11 82.055 40.870 26.793 1.00 0.37 N ATOM 143 CA GLY A 11 82.263 39.669 27.658 1.00 0.45 C ATOM 144 C GLY A 11 82.527 40.118 29.098 1.00 0.45 C ATOM 145 O GLY A 11 82.184 39.428 30.038 1.00 0.51 O ATOM 0 H GLY A 11 82.773 41.020 26.084 1.00 0.37 H new ATOM 0 HA2 GLY A 11 81.385 39.025 27.622 1.00 0.45 H new ATOM 0 HA3 GLY A 11 83.104 39.082 27.288 1.00 0.45 H new ATOM 149 N PHE A 12 83.118 41.279 29.276 1.00 0.41 N ATOM 150 CA PHE A 12 83.387 41.787 30.658 1.00 0.42 C ATOM 151 C PHE A 12 82.112 42.442 31.191 1.00 0.38 C ATOM 152 O PHE A 12 81.786 42.322 32.356 1.00 0.43 O ATOM 153 CB PHE A 12 84.531 42.815 30.639 1.00 0.45 C ATOM 154 CG PHE A 12 85.652 42.329 29.744 1.00 0.51 C ATOM 155 CD1 PHE A 12 86.007 40.973 29.731 1.00 0.60 C ATOM 156 CD2 PHE A 12 86.325 43.236 28.918 1.00 0.56 C ATOM 157 CE1 PHE A 12 87.034 40.528 28.893 1.00 0.69 C ATOM 158 CE2 PHE A 12 87.351 42.789 28.078 1.00 0.67 C ATOM 159 CZ PHE A 12 87.704 41.435 28.065 1.00 0.71 C ATOM 0 H PHE A 12 83.425 41.895 28.523 1.00 0.41 H new ATOM 0 HA PHE A 12 83.682 40.958 31.301 1.00 0.42 H new ATOM 0 HB2 PHE A 12 84.161 43.776 30.282 1.00 0.45 H new ATOM 0 HB3 PHE A 12 84.905 42.973 31.650 1.00 0.45 H new ATOM 0 HD1 PHE A 12 85.488 40.272 30.368 1.00 0.60 H new ATOM 0 HD2 PHE A 12 86.053 44.281 28.929 1.00 0.56 H new ATOM 0 HE1 PHE A 12 87.310 39.484 28.885 1.00 0.69 H new ATOM 0 HE2 PHE A 12 87.870 43.489 27.440 1.00 0.67 H new ATOM 0 HZ PHE A 12 88.494 41.090 27.415 1.00 0.71 H new ATOM 169 N ALA A 13 81.379 43.116 30.331 1.00 0.34 N ATOM 170 CA ALA A 13 80.103 43.768 30.758 1.00 0.36 C ATOM 171 C ALA A 13 79.124 42.688 31.236 1.00 0.39 C ATOM 172 O ALA A 13 78.463 42.840 32.248 1.00 0.46 O ATOM 173 CB ALA A 13 79.500 44.519 29.568 1.00 0.39 C ATOM 0 H ALA A 13 81.615 43.241 29.347 1.00 0.34 H new ATOM 0 HA ALA A 13 80.296 44.470 31.570 1.00 0.36 H new ATOM 0 HB1 ALA A 13 78.569 44.997 29.873 1.00 0.39 H new ATOM 0 HB2 ALA A 13 80.202 45.279 29.224 1.00 0.39 H new ATOM 0 HB3 ALA A 13 79.299 43.817 28.759 1.00 0.39 H new ATOM 179 N VAL A 14 79.041 41.591 30.516 1.00 0.40 N ATOM 180 CA VAL A 14 78.125 40.480 30.919 1.00 0.45 C ATOM 181 C VAL A 14 78.749 39.706 32.092 1.00 0.44 C ATOM 182 O VAL A 14 78.056 39.270 32.993 1.00 0.50 O ATOM 183 CB VAL A 14 77.893 39.539 29.723 1.00 0.52 C ATOM 184 CG1 VAL A 14 79.208 38.866 29.312 1.00 0.52 C ATOM 185 CG2 VAL A 14 76.877 38.462 30.109 1.00 0.62 C ATOM 0 H VAL A 14 79.573 41.420 29.663 1.00 0.40 H new ATOM 0 HA VAL A 14 77.165 40.891 31.233 1.00 0.45 H new ATOM 0 HB VAL A 14 77.514 40.124 28.885 1.00 0.52 H new ATOM 0 HG11 VAL A 14 79.029 38.204 28.465 1.00 0.52 H new ATOM 0 HG12 VAL A 14 79.934 39.628 29.029 1.00 0.52 H new ATOM 0 HG13 VAL A 14 79.598 38.287 30.149 1.00 0.52 H new ATOM 0 HG21 VAL A 14 76.713 37.796 29.262 1.00 0.62 H new ATOM 0 HG22 VAL A 14 77.258 37.888 30.953 1.00 0.62 H new ATOM 0 HG23 VAL A 14 75.935 38.934 30.387 1.00 0.62 H new ATOM 195 N ALA A 15 80.056 39.542 32.086 1.00 0.40 N ATOM 196 CA ALA A 15 80.737 38.806 33.195 1.00 0.40 C ATOM 197 C ALA A 15 80.631 39.612 34.490 1.00 0.37 C ATOM 198 O ALA A 15 80.235 39.093 35.517 1.00 0.38 O ATOM 199 CB ALA A 15 82.212 38.605 32.846 1.00 0.43 C ATOM 0 H ALA A 15 80.678 39.889 31.356 1.00 0.40 H new ATOM 0 HA ALA A 15 80.257 37.837 33.329 1.00 0.40 H new ATOM 0 HB1 ALA A 15 82.707 38.068 33.655 1.00 0.43 H new ATOM 0 HB2 ALA A 15 82.293 38.028 31.925 1.00 0.43 H new ATOM 0 HB3 ALA A 15 82.689 39.575 32.709 1.00 0.43 H new ATOM 205 N VAL A 16 80.982 40.878 34.447 1.00 0.38 N ATOM 206 CA VAL A 16 80.902 41.727 35.676 1.00 0.37 C ATOM 207 C VAL A 16 79.450 41.778 36.171 1.00 0.38 C ATOM 208 O VAL A 16 79.195 41.834 37.361 1.00 0.39 O ATOM 209 CB VAL A 16 81.414 43.145 35.371 1.00 0.42 C ATOM 210 CG1 VAL A 16 80.386 43.918 34.539 1.00 0.47 C ATOM 211 CG2 VAL A 16 81.661 43.889 36.686 1.00 0.51 C ATOM 0 H VAL A 16 81.320 41.358 33.613 1.00 0.38 H new ATOM 0 HA VAL A 16 81.528 41.294 36.456 1.00 0.37 H new ATOM 0 HB VAL A 16 82.342 43.069 34.805 1.00 0.42 H new ATOM 0 HG11 VAL A 16 80.764 44.919 34.332 1.00 0.47 H new ATOM 0 HG12 VAL A 16 80.211 43.395 33.599 1.00 0.47 H new ATOM 0 HG13 VAL A 16 79.450 43.991 35.093 1.00 0.47 H new ATOM 0 HG21 VAL A 16 82.024 44.894 36.473 1.00 0.51 H new ATOM 0 HG22 VAL A 16 80.730 43.951 37.249 1.00 0.51 H new ATOM 0 HG23 VAL A 16 82.405 43.352 37.274 1.00 0.51 H new ATOM 221 N LYS A 17 78.499 41.740 35.264 1.00 0.43 N ATOM 222 CA LYS A 17 77.061 41.764 35.667 1.00 0.47 C ATOM 223 C LYS A 17 76.741 40.487 36.456 1.00 0.45 C ATOM 224 O LYS A 17 75.955 40.507 37.387 1.00 0.49 O ATOM 225 CB LYS A 17 76.186 41.833 34.409 1.00 0.58 C ATOM 226 CG LYS A 17 74.703 41.836 34.798 1.00 0.61 C ATOM 227 CD LYS A 17 74.352 43.153 35.499 1.00 0.71 C ATOM 228 CE LYS A 17 73.429 42.873 36.688 1.00 0.81 C ATOM 229 NZ LYS A 17 74.249 42.553 37.893 1.00 0.93 N ATOM 0 H LYS A 17 78.662 41.693 34.258 1.00 0.43 H new ATOM 0 HA LYS A 17 76.862 42.635 36.291 1.00 0.47 H new ATOM 0 HB2 LYS A 17 76.423 42.733 33.841 1.00 0.58 H new ATOM 0 HB3 LYS A 17 76.398 40.982 33.762 1.00 0.58 H new ATOM 0 HG2 LYS A 17 74.084 41.710 33.909 1.00 0.61 H new ATOM 0 HG3 LYS A 17 74.489 40.995 35.457 1.00 0.61 H new ATOM 0 HD2 LYS A 17 75.261 43.648 35.840 1.00 0.71 H new ATOM 0 HD3 LYS A 17 73.864 43.830 34.798 1.00 0.71 H new ATOM 0 HE2 LYS A 17 72.799 43.740 36.884 1.00 0.81 H new ATOM 0 HE3 LYS A 17 72.764 42.041 36.457 1.00 0.81 H new ATOM 0 HZ1 LYS A 17 73.622 42.297 38.682 1.00 0.93 H new ATOM 0 HZ2 LYS A 17 74.882 41.755 37.681 1.00 0.93 H new ATOM 0 HZ3 LYS A 17 74.816 43.384 38.157 1.00 0.93 H new ATOM 243 N MET A 18 77.353 39.382 36.091 1.00 0.43 N ATOM 244 CA MET A 18 77.106 38.097 36.813 1.00 0.46 C ATOM 245 C MET A 18 78.015 38.022 38.047 1.00 0.43 C ATOM 246 O MET A 18 77.568 37.699 39.133 1.00 0.56 O ATOM 247 CB MET A 18 77.408 36.919 35.879 1.00 0.51 C ATOM 248 CG MET A 18 76.413 36.914 34.716 1.00 0.67 C ATOM 249 SD MET A 18 76.988 35.770 33.436 1.00 1.30 S ATOM 250 CE MET A 18 76.289 34.260 34.148 1.00 2.13 C ATOM 0 H MET A 18 78.016 39.319 35.319 1.00 0.43 H new ATOM 0 HA MET A 18 76.063 38.050 37.128 1.00 0.46 H new ATOM 0 HB2 MET A 18 78.426 36.996 35.498 1.00 0.51 H new ATOM 0 HB3 MET A 18 77.344 35.980 36.429 1.00 0.51 H new ATOM 0 HG2 MET A 18 75.426 36.615 35.069 1.00 0.67 H new ATOM 0 HG3 MET A 18 76.314 37.918 34.304 1.00 0.67 H new ATOM 0 HE1 MET A 18 76.528 33.411 33.507 1.00 2.13 H new ATOM 0 HE2 MET A 18 76.711 34.096 35.140 1.00 2.13 H new ATOM 0 HE3 MET A 18 75.207 34.362 34.226 1.00 2.13 H new ATOM 260 N GLY A 19 79.288 38.320 37.888 1.00 0.36 N ATOM 261 CA GLY A 19 80.230 38.268 39.050 1.00 0.43 C ATOM 262 C GLY A 19 81.568 38.923 38.680 1.00 0.37 C ATOM 263 O GLY A 19 81.732 40.124 38.796 1.00 0.43 O ATOM 0 H GLY A 19 79.711 38.596 37.002 1.00 0.36 H new ATOM 0 HA2 GLY A 19 79.791 38.780 39.906 1.00 0.43 H new ATOM 0 HA3 GLY A 19 80.394 37.232 39.348 1.00 0.43 H new ATOM 267 N ALA A 20 82.525 38.135 38.249 1.00 0.40 N ATOM 268 CA ALA A 20 83.869 38.687 37.880 1.00 0.49 C ATOM 269 C ALA A 20 83.803 39.400 36.522 1.00 0.47 C ATOM 270 O ALA A 20 83.267 38.879 35.562 1.00 0.52 O ATOM 271 CB ALA A 20 84.879 37.539 37.801 1.00 0.67 C ATOM 0 H ALA A 20 82.432 37.126 38.136 1.00 0.40 H new ATOM 0 HA ALA A 20 84.177 39.406 38.639 1.00 0.49 H new ATOM 0 HB1 ALA A 20 85.859 37.934 37.533 1.00 0.67 H new ATOM 0 HB2 ALA A 20 84.941 37.042 38.769 1.00 0.67 H new ATOM 0 HB3 ALA A 20 84.557 36.823 37.045 1.00 0.67 H new ATOM 277 N THR A 21 84.357 40.588 36.440 1.00 0.52 N ATOM 278 CA THR A 21 84.344 41.353 35.150 1.00 0.61 C ATOM 279 C THR A 21 85.301 40.703 34.135 1.00 0.71 C ATOM 280 O THR A 21 85.057 40.734 32.944 1.00 0.80 O ATOM 281 CB THR A 21 84.769 42.810 35.407 1.00 0.72 C ATOM 282 OG1 THR A 21 84.627 43.563 34.209 1.00 0.86 O ATOM 283 CG2 THR A 21 86.229 42.863 35.869 1.00 0.81 C ATOM 0 H THR A 21 84.820 41.063 37.215 1.00 0.52 H new ATOM 0 HA THR A 21 83.334 41.337 34.741 1.00 0.61 H new ATOM 0 HB THR A 21 84.134 43.231 36.186 1.00 0.72 H new ATOM 0 HG1 THR A 21 84.896 44.491 34.372 1.00 0.86 H new ATOM 0 HG21 THR A 21 86.517 43.899 36.047 1.00 0.81 H new ATOM 0 HG22 THR A 21 86.340 42.292 36.791 1.00 0.81 H new ATOM 0 HG23 THR A 21 86.870 42.436 35.098 1.00 0.81 H new ATOM 291 N LYS A 22 86.385 40.120 34.597 1.00 0.78 N ATOM 292 CA LYS A 22 87.357 39.472 33.659 1.00 0.94 C ATOM 293 C LYS A 22 86.700 38.266 32.976 1.00 0.95 C ATOM 294 O LYS A 22 86.823 38.080 31.777 1.00 1.09 O ATOM 295 CB LYS A 22 88.592 39.009 34.441 1.00 1.07 C ATOM 296 CG LYS A 22 89.862 39.377 33.668 1.00 1.29 C ATOM 297 CD LYS A 22 90.163 38.294 32.626 1.00 1.50 C ATOM 298 CE LYS A 22 89.939 38.854 31.219 1.00 1.68 C ATOM 299 NZ LYS A 22 89.149 37.877 30.414 1.00 1.91 N ATOM 0 H LYS A 22 86.637 40.066 35.584 1.00 0.78 H new ATOM 0 HA LYS A 22 87.656 40.194 32.899 1.00 0.94 H new ATOM 0 HB2 LYS A 22 88.606 39.476 35.426 1.00 1.07 H new ATOM 0 HB3 LYS A 22 88.551 37.931 34.599 1.00 1.07 H new ATOM 0 HG2 LYS A 22 89.734 40.342 33.178 1.00 1.29 H new ATOM 0 HG3 LYS A 22 90.702 39.478 34.356 1.00 1.29 H new ATOM 0 HD2 LYS A 22 91.192 37.951 32.731 1.00 1.50 H new ATOM 0 HD3 LYS A 22 89.520 37.429 32.790 1.00 1.50 H new ATOM 0 HE2 LYS A 22 89.411 39.806 31.275 1.00 1.68 H new ATOM 0 HE3 LYS A 22 90.897 39.048 30.737 1.00 1.68 H new ATOM 0 HZ1 LYS A 22 88.968 38.272 29.469 1.00 1.91 H new ATOM 0 HZ2 LYS A 22 89.684 36.990 30.322 1.00 1.91 H new ATOM 0 HZ3 LYS A 22 88.244 37.687 30.889 1.00 1.91 H new ATOM 313 N ALA A 23 86.007 37.453 33.734 1.00 0.86 N ATOM 314 CA ALA A 23 85.332 36.251 33.152 1.00 0.92 C ATOM 315 C ALA A 23 84.365 35.657 34.185 1.00 0.81 C ATOM 316 O ALA A 23 84.750 35.339 35.297 1.00 0.86 O ATOM 317 CB ALA A 23 86.385 35.205 32.773 1.00 1.14 C ATOM 0 H ALA A 23 85.879 37.571 34.739 1.00 0.86 H new ATOM 0 HA ALA A 23 84.776 36.543 32.261 1.00 0.92 H new ATOM 0 HB1 ALA A 23 85.892 34.330 32.349 1.00 1.14 H new ATOM 0 HB2 ALA A 23 87.070 35.628 32.038 1.00 1.14 H new ATOM 0 HB3 ALA A 23 86.943 34.912 33.662 1.00 1.14 H new ATOM 323 N ASP A 24 83.112 35.512 33.823 1.00 0.75 N ATOM 324 CA ASP A 24 82.109 34.943 34.774 1.00 0.71 C ATOM 325 C ASP A 24 81.006 34.223 33.991 1.00 0.92 C ATOM 326 O ASP A 24 81.201 33.138 33.478 1.00 1.17 O ATOM 327 CB ASP A 24 81.496 36.080 35.600 1.00 0.60 C ATOM 328 CG ASP A 24 80.900 35.516 36.892 1.00 0.58 C ATOM 329 OD1 ASP A 24 81.624 35.443 37.871 1.00 0.70 O ATOM 330 OD2 ASP A 24 79.730 35.173 36.882 1.00 0.65 O ATOM 0 H ASP A 24 82.742 35.765 32.907 1.00 0.75 H new ATOM 0 HA ASP A 24 82.599 34.231 35.438 1.00 0.71 H new ATOM 0 HB2 ASP A 24 82.258 36.824 35.834 1.00 0.60 H new ATOM 0 HB3 ASP A 24 80.723 36.586 35.022 1.00 0.60 H new TER 335 ASP A 24