USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 363 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 GLU N :NH3+ 150:sc= -0.257 (180deg=-1.07) USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= -0.0422 (180deg=-0.474) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -107:sc= 0.0588 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0481) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.250 -2.019 6.121 1.00 11.00 N ATOM 2 CA GLU A 1 14.887 -2.398 5.791 1.00 43.05 C ATOM 3 C GLU A 1 14.309 -1.442 4.746 1.00 41.00 C ATOM 4 O GLU A 1 13.273 -0.819 4.974 1.00 32.11 O ATOM 5 CB GLU A 1 14.009 -2.436 7.044 1.00 20.21 C ATOM 6 CG GLU A 1 14.006 -1.080 7.752 1.00 20.30 C ATOM 7 CD GLU A 1 13.741 -1.245 9.250 1.00 41.25 C ATOM 8 OE1 GLU A 1 14.414 -2.106 9.855 1.00 24.44 O ATOM 9 OE2 GLU A 1 12.868 -0.506 9.756 1.00 14.15 O ATOM 0 H1 GLU A 1 16.456 -2.286 7.105 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.910 -2.509 5.484 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.361 -0.991 6.011 1.00 11.00 H new ATOM 0 HA GLU A 1 14.902 -3.402 5.368 1.00 43.05 H new ATOM 0 HB2 GLU A 1 12.990 -2.710 6.770 1.00 20.21 H new ATOM 0 HB3 GLU A 1 14.374 -3.205 7.725 1.00 20.21 H new ATOM 0 HG2 GLU A 1 14.965 -0.585 7.601 1.00 20.30 H new ATOM 0 HG3 GLU A 1 13.243 -0.438 7.312 1.00 20.30 H new ATOM 16 N ILE A 2 15.003 -1.356 3.620 1.00 33.43 N ATOM 17 CA ILE A 2 14.572 -0.487 2.539 1.00 13.31 C ATOM 18 C ILE A 2 13.624 -1.257 1.618 1.00 3.02 C ATOM 19 O ILE A 2 12.828 -0.656 0.897 1.00 73.31 O ATOM 20 CB ILE A 2 15.781 0.111 1.817 1.00 30.44 C ATOM 21 CG1 ILE A 2 16.659 -0.989 1.218 1.00 33.45 C ATOM 22 CG2 ILE A 2 16.573 1.035 2.745 1.00 40.21 C ATOM 23 CD1 ILE A 2 17.715 -0.398 0.281 1.00 73.12 C ATOM 0 H ILE A 2 15.861 -1.875 3.434 1.00 33.43 H new ATOM 0 HA ILE A 2 14.014 0.362 2.933 1.00 13.31 H new ATOM 0 HB ILE A 2 15.418 0.721 0.990 1.00 30.44 H new ATOM 0 HG12 ILE A 2 17.148 -1.545 2.018 1.00 33.45 H new ATOM 0 HG13 ILE A 2 16.038 -1.698 0.671 1.00 33.45 H new ATOM 0 HG21 ILE A 2 17.427 1.446 2.207 1.00 40.21 H new ATOM 0 HG22 ILE A 2 15.931 1.848 3.083 1.00 40.21 H new ATOM 0 HG23 ILE A 2 16.926 0.469 3.607 1.00 40.21 H new ATOM 0 HD11 ILE A 2 18.326 -1.201 -0.131 1.00 73.12 H new ATOM 0 HD12 ILE A 2 17.222 0.137 -0.531 1.00 73.12 H new ATOM 0 HD13 ILE A 2 18.350 0.292 0.837 1.00 73.12 H new ATOM 35 N ALA A 3 13.740 -2.575 1.672 1.00 61.41 N ATOM 36 CA ALA A 3 12.903 -3.434 0.851 1.00 34.52 C ATOM 37 C ALA A 3 11.459 -3.357 1.348 1.00 3.31 C ATOM 38 O ALA A 3 10.524 -3.627 0.594 1.00 53.21 O ATOM 39 CB ALA A 3 13.454 -4.863 0.880 1.00 12.45 C ATOM 0 H ALA A 3 14.401 -3.070 2.271 1.00 61.41 H new ATOM 0 HA ALA A 3 12.913 -3.101 -0.187 1.00 34.52 H new ATOM 0 HB1 ALA A 3 12.826 -5.507 0.264 1.00 12.45 H new ATOM 0 HB2 ALA A 3 14.472 -4.868 0.490 1.00 12.45 H new ATOM 0 HB3 ALA A 3 13.456 -5.231 1.906 1.00 12.45 H new ATOM 45 N ALA A 4 11.321 -2.987 2.612 1.00 64.25 N ATOM 46 CA ALA A 4 10.004 -2.871 3.218 1.00 11.35 C ATOM 47 C ALA A 4 9.155 -1.897 2.398 1.00 20.01 C ATOM 48 O ALA A 4 7.928 -1.925 2.471 1.00 52.12 O ATOM 49 CB ALA A 4 10.151 -2.431 4.676 1.00 32.25 C ATOM 0 H ALA A 4 12.098 -2.764 3.234 1.00 64.25 H new ATOM 0 HA ALA A 4 9.494 -3.834 3.218 1.00 11.35 H new ATOM 0 HB1 ALA A 4 9.164 -2.344 5.131 1.00 32.25 H new ATOM 0 HB2 ALA A 4 10.738 -3.170 5.222 1.00 32.25 H new ATOM 0 HB3 ALA A 4 10.655 -1.466 4.716 1.00 32.25 H new ATOM 55 N LEU A 5 9.842 -1.058 1.636 1.00 34.32 N ATOM 56 CA LEU A 5 9.166 -0.077 0.804 1.00 72.42 C ATOM 57 C LEU A 5 8.157 -0.791 -0.098 1.00 54.41 C ATOM 58 O LEU A 5 7.113 -0.231 -0.432 1.00 32.24 O ATOM 59 CB LEU A 5 10.185 0.768 0.038 1.00 53.33 C ATOM 60 CG LEU A 5 10.469 0.336 -1.402 1.00 54.54 C ATOM 61 CD1 LEU A 5 10.950 -1.115 -1.454 1.00 14.24 C ATOM 62 CD2 LEU A 5 9.247 0.568 -2.294 1.00 32.24 C ATOM 0 H LEU A 5 10.860 -1.038 1.577 1.00 34.32 H new ATOM 0 HA LEU A 5 8.604 0.625 1.420 1.00 72.42 H new ATOM 0 HB2 LEU A 5 9.834 1.800 0.024 1.00 53.33 H new ATOM 0 HB3 LEU A 5 11.124 0.758 0.591 1.00 53.33 H new ATOM 0 HG LEU A 5 11.276 0.956 -1.793 1.00 54.54 H new ATOM 0 HD11 LEU A 5 11.145 -1.397 -2.489 1.00 14.24 H new ATOM 0 HD12 LEU A 5 11.866 -1.216 -0.872 1.00 14.24 H new ATOM 0 HD13 LEU A 5 10.182 -1.768 -1.038 1.00 14.24 H new ATOM 0 HD21 LEU A 5 9.475 0.253 -3.312 1.00 32.24 H new ATOM 0 HD22 LEU A 5 8.405 -0.011 -1.915 1.00 32.24 H new ATOM 0 HD23 LEU A 5 8.990 1.627 -2.291 1.00 32.24 H new ATOM 74 N GLU A 6 8.502 -2.016 -0.466 1.00 5.14 N ATOM 75 CA GLU A 6 7.639 -2.810 -1.324 1.00 73.03 C ATOM 76 C GLU A 6 6.389 -3.249 -0.558 1.00 25.40 C ATOM 77 O GLU A 6 5.311 -3.367 -1.139 1.00 15.01 O ATOM 78 CB GLU A 6 8.390 -4.018 -1.888 1.00 61.33 C ATOM 79 CG GLU A 6 7.876 -4.380 -3.283 1.00 61.40 C ATOM 80 CD GLU A 6 9.037 -4.685 -4.232 1.00 63.53 C ATOM 81 OE1 GLU A 6 9.745 -5.680 -3.961 1.00 64.12 O ATOM 82 OE2 GLU A 6 9.190 -3.919 -5.207 1.00 0.13 O ATOM 0 H GLU A 6 9.367 -2.478 -0.186 1.00 5.14 H new ATOM 0 HA GLU A 6 7.327 -2.192 -2.166 1.00 73.03 H new ATOM 0 HB2 GLU A 6 9.457 -3.798 -1.935 1.00 61.33 H new ATOM 0 HB3 GLU A 6 8.269 -4.870 -1.219 1.00 61.33 H new ATOM 0 HG2 GLU A 6 7.217 -5.246 -3.218 1.00 61.40 H new ATOM 0 HG3 GLU A 6 7.283 -3.557 -3.681 1.00 61.40 H new ATOM 89 N LYS A 7 6.576 -3.479 0.733 1.00 52.42 N ATOM 90 CA LYS A 7 5.477 -3.903 1.585 1.00 4.43 C ATOM 91 C LYS A 7 4.549 -2.713 1.841 1.00 10.00 C ATOM 92 O LYS A 7 3.331 -2.875 1.906 1.00 51.33 O ATOM 93 CB LYS A 7 6.010 -4.554 2.862 1.00 42.05 C ATOM 94 CG LYS A 7 5.686 -6.049 2.891 1.00 23.23 C ATOM 95 CD LYS A 7 6.472 -6.759 3.997 1.00 45.52 C ATOM 96 CE LYS A 7 6.818 -8.192 3.590 1.00 43.45 C ATOM 97 NZ LYS A 7 7.794 -8.194 2.478 1.00 54.15 N ATOM 0 H LYS A 7 7.472 -3.380 1.210 1.00 52.42 H new ATOM 0 HA LYS A 7 4.883 -4.670 1.089 1.00 4.43 H new ATOM 0 HB2 LYS A 7 7.089 -4.411 2.925 1.00 42.05 H new ATOM 0 HB3 LYS A 7 5.572 -4.066 3.733 1.00 42.05 H new ATOM 0 HG2 LYS A 7 4.617 -6.190 3.051 1.00 23.23 H new ATOM 0 HG3 LYS A 7 5.925 -6.495 1.926 1.00 23.23 H new ATOM 0 HD2 LYS A 7 7.387 -6.207 4.210 1.00 45.52 H new ATOM 0 HD3 LYS A 7 5.885 -6.770 4.916 1.00 45.52 H new ATOM 0 HE2 LYS A 7 7.230 -8.729 4.444 1.00 43.45 H new ATOM 0 HE3 LYS A 7 5.913 -8.719 3.288 1.00 43.45 H new ATOM 0 HZ1 LYS A 7 8.353 -9.071 2.508 1.00 54.15 H new ATOM 0 HZ2 LYS A 7 7.288 -8.137 1.571 1.00 54.15 H new ATOM 0 HZ3 LYS A 7 8.429 -7.375 2.572 1.00 54.15 H new ATOM 111 N GLU A 8 5.159 -1.546 1.979 1.00 1.34 N ATOM 112 CA GLU A 8 4.403 -0.330 2.226 1.00 23.20 C ATOM 113 C GLU A 8 3.525 0.004 1.018 1.00 54.23 C ATOM 114 O GLU A 8 2.314 0.166 1.153 1.00 40.24 O ATOM 115 CB GLU A 8 5.335 0.835 2.566 1.00 44.02 C ATOM 116 CG GLU A 8 5.289 1.154 4.062 1.00 11.14 C ATOM 117 CD GLU A 8 5.479 2.653 4.309 1.00 62.43 C ATOM 118 OE1 GLU A 8 6.276 3.255 3.557 1.00 5.45 O ATOM 119 OE2 GLU A 8 4.823 3.161 5.243 1.00 2.44 O ATOM 0 H GLU A 8 6.169 -1.416 1.924 1.00 1.34 H new ATOM 0 HA GLU A 8 3.755 -0.497 3.086 1.00 23.20 H new ATOM 0 HB2 GLU A 8 6.355 0.586 2.275 1.00 44.02 H new ATOM 0 HB3 GLU A 8 5.046 1.716 1.993 1.00 44.02 H new ATOM 0 HG2 GLU A 8 4.334 0.831 4.477 1.00 11.14 H new ATOM 0 HG3 GLU A 8 6.067 0.595 4.581 1.00 11.14 H new ATOM 126 N ILE A 9 4.171 0.097 -0.135 1.00 13.01 N ATOM 127 CA ILE A 9 3.464 0.408 -1.366 1.00 54.24 C ATOM 128 C ILE A 9 2.324 -0.593 -1.561 1.00 21.50 C ATOM 129 O ILE A 9 1.237 -0.223 -2.002 1.00 23.43 O ATOM 130 CB ILE A 9 4.439 0.468 -2.542 1.00 5.31 C ATOM 131 CG1 ILE A 9 5.508 1.539 -2.315 1.00 73.14 C ATOM 132 CG2 ILE A 9 3.693 0.676 -3.862 1.00 41.22 C ATOM 133 CD1 ILE A 9 6.605 1.453 -3.379 1.00 54.10 C ATOM 0 H ILE A 9 5.176 -0.038 -0.243 1.00 13.01 H new ATOM 0 HA ILE A 9 3.012 1.398 -1.307 1.00 54.24 H new ATOM 0 HB ILE A 9 4.953 -0.491 -2.608 1.00 5.31 H new ATOM 0 HG12 ILE A 9 5.049 2.527 -2.340 1.00 73.14 H new ATOM 0 HG13 ILE A 9 5.946 1.416 -1.325 1.00 73.14 H new ATOM 0 HG21 ILE A 9 4.409 0.715 -4.683 1.00 41.22 H new ATOM 0 HG22 ILE A 9 3.001 -0.151 -4.023 1.00 41.22 H new ATOM 0 HG23 ILE A 9 3.136 1.612 -3.822 1.00 41.22 H new ATOM 0 HD11 ILE A 9 7.352 2.225 -3.195 1.00 54.10 H new ATOM 0 HD12 ILE A 9 7.078 0.472 -3.335 1.00 54.10 H new ATOM 0 HD13 ILE A 9 6.167 1.601 -4.366 1.00 54.10 H new ATOM 145 N ALA A 10 2.611 -1.841 -1.223 1.00 50.03 N ATOM 146 CA ALA A 10 1.623 -2.899 -1.356 1.00 11.32 C ATOM 147 C ALA A 10 0.508 -2.680 -0.333 1.00 72.15 C ATOM 148 O ALA A 10 -0.624 -3.115 -0.541 1.00 2.42 O ATOM 149 CB ALA A 10 2.306 -4.259 -1.193 1.00 3.31 C ATOM 0 H ALA A 10 3.514 -2.144 -0.857 1.00 50.03 H new ATOM 0 HA ALA A 10 1.170 -2.879 -2.347 1.00 11.32 H new ATOM 0 HB1 ALA A 10 1.565 -5.052 -1.293 1.00 3.31 H new ATOM 0 HB2 ALA A 10 3.070 -4.377 -1.962 1.00 3.31 H new ATOM 0 HB3 ALA A 10 2.770 -4.317 -0.208 1.00 3.31 H new ATOM 155 N ALA A 11 0.865 -2.008 0.751 1.00 10.25 N ATOM 156 CA ALA A 11 -0.092 -1.726 1.807 1.00 51.50 C ATOM 157 C ALA A 11 -1.087 -0.671 1.320 1.00 61.41 C ATOM 158 O ALA A 11 -2.298 -0.856 1.434 1.00 3.53 O ATOM 159 CB ALA A 11 0.654 -1.286 3.068 1.00 1.53 C ATOM 0 H ALA A 11 1.805 -1.650 0.921 1.00 10.25 H new ATOM 0 HA ALA A 11 -0.659 -2.622 2.060 1.00 51.50 H new ATOM 0 HB1 ALA A 11 -0.064 -1.074 3.860 1.00 1.53 H new ATOM 0 HB2 ALA A 11 1.325 -2.082 3.390 1.00 1.53 H new ATOM 0 HB3 ALA A 11 1.233 -0.388 2.854 1.00 1.53 H new ATOM 165 N LEU A 12 -0.540 0.411 0.785 1.00 54.13 N ATOM 166 CA LEU A 12 -1.365 1.496 0.280 1.00 32.41 C ATOM 167 C LEU A 12 -2.184 0.994 -0.910 1.00 41.23 C ATOM 168 O LEU A 12 -3.389 1.231 -0.982 1.00 61.25 O ATOM 169 CB LEU A 12 -0.504 2.720 -0.037 1.00 73.52 C ATOM 170 CG LEU A 12 0.457 3.169 1.066 1.00 62.42 C ATOM 171 CD1 LEU A 12 1.857 3.420 0.505 1.00 24.24 C ATOM 172 CD2 LEU A 12 -0.091 4.389 1.808 1.00 43.30 C ATOM 0 H LEU A 12 0.465 0.560 0.690 1.00 54.13 H new ATOM 0 HA LEU A 12 -2.074 1.823 1.040 1.00 32.41 H new ATOM 0 HB2 LEU A 12 0.078 2.508 -0.934 1.00 73.52 H new ATOM 0 HB3 LEU A 12 -1.166 3.553 -0.276 1.00 73.52 H new ATOM 0 HG LEU A 12 0.542 2.362 1.794 1.00 62.42 H new ATOM 0 HD11 LEU A 12 2.520 3.738 1.310 1.00 24.24 H new ATOM 0 HD12 LEU A 12 2.241 2.502 0.060 1.00 24.24 H new ATOM 0 HD13 LEU A 12 1.810 4.199 -0.255 1.00 24.24 H new ATOM 0 HD21 LEU A 12 0.611 4.687 2.586 1.00 43.30 H new ATOM 0 HD22 LEU A 12 -0.225 5.212 1.106 1.00 43.30 H new ATOM 0 HD23 LEU A 12 -1.050 4.139 2.261 1.00 43.30 H new ATOM 184 N GLU A 13 -1.498 0.312 -1.815 1.00 10.33 N ATOM 185 CA GLU A 13 -2.147 -0.224 -2.999 1.00 65.53 C ATOM 186 C GLU A 13 -3.314 -1.131 -2.601 1.00 53.33 C ATOM 187 O GLU A 13 -4.426 -0.973 -3.102 1.00 71.30 O ATOM 188 CB GLU A 13 -1.148 -0.975 -3.881 1.00 12.44 C ATOM 189 CG GLU A 13 -1.481 -0.795 -5.364 1.00 74.03 C ATOM 190 CD GLU A 13 -0.345 -1.312 -6.248 1.00 32.14 C ATOM 191 OE1 GLU A 13 0.820 -1.179 -5.811 1.00 3.33 O ATOM 192 OE2 GLU A 13 -0.666 -1.830 -7.339 1.00 14.05 O ATOM 0 H GLU A 13 -0.499 0.118 -1.752 1.00 10.33 H new ATOM 0 HA GLU A 13 -2.541 0.610 -3.581 1.00 65.53 H new ATOM 0 HB2 GLU A 13 -0.139 -0.612 -3.685 1.00 12.44 H new ATOM 0 HB3 GLU A 13 -1.160 -2.035 -3.628 1.00 12.44 H new ATOM 0 HG2 GLU A 13 -2.402 -1.328 -5.601 1.00 74.03 H new ATOM 0 HG3 GLU A 13 -1.660 0.259 -5.575 1.00 74.03 H new ATOM 199 N LYS A 14 -3.020 -2.059 -1.703 1.00 31.12 N ATOM 200 CA LYS A 14 -4.031 -2.991 -1.231 1.00 54.11 C ATOM 201 C LYS A 14 -5.250 -2.208 -0.742 1.00 72.14 C ATOM 202 O LYS A 14 -6.365 -2.729 -0.733 1.00 63.50 O ATOM 203 CB LYS A 14 -3.441 -3.933 -0.179 1.00 53.12 C ATOM 204 CG LYS A 14 -4.485 -4.948 0.293 1.00 34.00 C ATOM 205 CD LYS A 14 -4.422 -5.132 1.811 1.00 11.23 C ATOM 206 CE LYS A 14 -5.410 -6.204 2.274 1.00 74.31 C ATOM 207 NZ LYS A 14 -4.687 -7.417 2.718 1.00 33.41 N ATOM 0 H LYS A 14 -2.096 -2.186 -1.289 1.00 31.12 H new ATOM 0 HA LYS A 14 -4.369 -3.632 -2.045 1.00 54.11 H new ATOM 0 HB2 LYS A 14 -2.581 -4.457 -0.596 1.00 53.12 H new ATOM 0 HB3 LYS A 14 -3.080 -3.354 0.671 1.00 53.12 H new ATOM 0 HG2 LYS A 14 -5.481 -4.612 0.005 1.00 34.00 H new ATOM 0 HG3 LYS A 14 -4.316 -5.905 -0.200 1.00 34.00 H new ATOM 0 HD2 LYS A 14 -3.411 -5.413 2.105 1.00 11.23 H new ATOM 0 HD3 LYS A 14 -4.647 -4.187 2.305 1.00 11.23 H new ATOM 0 HE2 LYS A 14 -6.019 -5.817 3.091 1.00 74.31 H new ATOM 0 HE3 LYS A 14 -6.090 -6.456 1.460 1.00 74.31 H new ATOM 0 HZ1 LYS A 14 -5.372 -8.135 3.029 1.00 33.41 H new ATOM 0 HZ2 LYS A 14 -4.124 -7.794 1.929 1.00 33.41 H new ATOM 0 HZ3 LYS A 14 -4.056 -7.175 3.508 1.00 33.41 H new ATOM 221 N GLU A 15 -4.999 -0.970 -0.344 1.00 12.25 N ATOM 222 CA GLU A 15 -6.063 -0.110 0.146 1.00 5.45 C ATOM 223 C GLU A 15 -6.853 0.477 -1.026 1.00 32.35 C ATOM 224 O GLU A 15 -8.076 0.586 -0.962 1.00 73.43 O ATOM 225 CB GLU A 15 -5.504 0.998 1.040 1.00 50.51 C ATOM 226 CG GLU A 15 -6.207 1.014 2.398 1.00 53.50 C ATOM 227 CD GLU A 15 -5.678 2.149 3.278 1.00 30.51 C ATOM 228 OE1 GLU A 15 -4.446 2.361 3.249 1.00 14.30 O ATOM 229 OE2 GLU A 15 -6.516 2.778 3.958 1.00 52.02 O ATOM 0 H GLU A 15 -4.074 -0.541 -0.351 1.00 12.25 H new ATOM 0 HA GLU A 15 -6.741 -0.712 0.751 1.00 5.45 H new ATOM 0 HB2 GLU A 15 -4.434 0.850 1.182 1.00 50.51 H new ATOM 0 HB3 GLU A 15 -5.630 1.964 0.550 1.00 50.51 H new ATOM 0 HG2 GLU A 15 -7.281 1.132 2.254 1.00 53.50 H new ATOM 0 HG3 GLU A 15 -6.056 0.059 2.901 1.00 53.50 H new ATOM 236 N ILE A 16 -6.121 0.841 -2.069 1.00 71.05 N ATOM 237 CA ILE A 16 -6.738 1.414 -3.253 1.00 50.11 C ATOM 238 C ILE A 16 -7.585 0.346 -3.948 1.00 44.33 C ATOM 239 O ILE A 16 -8.765 0.565 -4.221 1.00 32.53 O ATOM 240 CB ILE A 16 -5.678 2.044 -4.158 1.00 23.33 C ATOM 241 CG1 ILE A 16 -4.827 3.053 -3.386 1.00 11.22 C ATOM 242 CG2 ILE A 16 -6.317 2.665 -5.401 1.00 43.32 C ATOM 243 CD1 ILE A 16 -3.344 2.900 -3.731 1.00 61.44 C ATOM 0 H ILE A 16 -5.106 0.750 -2.118 1.00 71.05 H new ATOM 0 HA ILE A 16 -7.411 2.226 -2.977 1.00 50.11 H new ATOM 0 HB ILE A 16 -5.009 1.255 -4.501 1.00 23.33 H new ATOM 0 HG12 ILE A 16 -5.156 4.066 -3.620 1.00 11.22 H new ATOM 0 HG13 ILE A 16 -4.971 2.911 -2.315 1.00 11.22 H new ATOM 0 HG21 ILE A 16 -5.541 3.106 -6.027 1.00 43.32 H new ATOM 0 HG22 ILE A 16 -6.843 1.894 -5.964 1.00 43.32 H new ATOM 0 HG23 ILE A 16 -7.023 3.439 -5.099 1.00 43.32 H new ATOM 0 HD11 ILE A 16 -2.762 3.630 -3.168 1.00 61.44 H new ATOM 0 HD12 ILE A 16 -3.012 1.894 -3.473 1.00 61.44 H new ATOM 0 HD13 ILE A 16 -3.200 3.067 -4.798 1.00 61.44 H new ATOM 255 N ALA A 17 -6.951 -0.786 -4.216 1.00 21.03 N ATOM 256 CA ALA A 17 -7.631 -1.887 -4.876 1.00 73.22 C ATOM 257 C ALA A 17 -8.937 -2.189 -4.137 1.00 24.30 C ATOM 258 O ALA A 17 -9.894 -2.676 -4.736 1.00 31.31 O ATOM 259 CB ALA A 17 -6.700 -3.100 -4.934 1.00 72.34 C ATOM 0 H ALA A 17 -5.973 -0.964 -3.988 1.00 21.03 H new ATOM 0 HA ALA A 17 -7.886 -1.622 -5.902 1.00 73.22 H new ATOM 0 HB1 ALA A 17 -7.210 -3.927 -5.429 1.00 72.34 H new ATOM 0 HB2 ALA A 17 -5.800 -2.842 -5.492 1.00 72.34 H new ATOM 0 HB3 ALA A 17 -6.426 -3.397 -3.922 1.00 72.34 H new ATOM 265 N ALA A 18 -8.934 -1.887 -2.847 1.00 1.43 N ATOM 266 CA ALA A 18 -10.107 -2.119 -2.021 1.00 21.34 C ATOM 267 C ALA A 18 -11.213 -1.143 -2.429 1.00 72.43 C ATOM 268 O ALA A 18 -12.366 -1.541 -2.592 1.00 61.20 O ATOM 269 CB ALA A 18 -9.726 -1.985 -0.545 1.00 32.32 C ATOM 0 H ALA A 18 -8.138 -1.484 -2.353 1.00 1.43 H new ATOM 0 HA ALA A 18 -10.488 -3.130 -2.169 1.00 21.34 H new ATOM 0 HB1 ALA A 18 -10.605 -2.159 0.075 1.00 32.32 H new ATOM 0 HB2 ALA A 18 -8.958 -2.719 -0.299 1.00 32.32 H new ATOM 0 HB3 ALA A 18 -9.343 -0.982 -0.358 1.00 32.32 H new ATOM 275 N LEU A 19 -10.824 0.113 -2.581 1.00 54.52 N ATOM 276 CA LEU A 19 -11.769 1.148 -2.965 1.00 22.52 C ATOM 277 C LEU A 19 -12.315 0.840 -4.362 1.00 70.12 C ATOM 278 O LEU A 19 -13.462 1.160 -4.667 1.00 61.52 O ATOM 279 CB LEU A 19 -11.126 2.531 -2.848 1.00 1.45 C ATOM 280 CG LEU A 19 -11.759 3.639 -3.692 1.00 43.11 C ATOM 281 CD1 LEU A 19 -11.491 3.415 -5.182 1.00 42.14 C ATOM 282 CD2 LEU A 19 -13.254 3.771 -3.392 1.00 62.42 C ATOM 0 H LEU A 19 -9.867 0.438 -2.445 1.00 54.52 H new ATOM 0 HA LEU A 19 -12.620 1.159 -2.284 1.00 22.52 H new ATOM 0 HB2 LEU A 19 -11.156 2.836 -1.802 1.00 1.45 H new ATOM 0 HB3 LEU A 19 -10.075 2.446 -3.125 1.00 1.45 H new ATOM 0 HG LEU A 19 -11.291 4.585 -3.419 1.00 43.11 H new ATOM 0 HD11 LEU A 19 -11.952 4.217 -5.759 1.00 42.14 H new ATOM 0 HD12 LEU A 19 -10.416 3.410 -5.362 1.00 42.14 H new ATOM 0 HD13 LEU A 19 -11.914 2.458 -5.488 1.00 42.14 H new ATOM 0 HD21 LEU A 19 -13.679 4.565 -4.005 1.00 62.42 H new ATOM 0 HD22 LEU A 19 -13.755 2.830 -3.619 1.00 62.42 H new ATOM 0 HD23 LEU A 19 -13.394 4.012 -2.338 1.00 62.42 H new ATOM 294 N GLU A 20 -11.466 0.224 -5.172 1.00 75.13 N ATOM 295 CA GLU A 20 -11.849 -0.131 -6.527 1.00 63.01 C ATOM 296 C GLU A 20 -12.879 -1.262 -6.509 1.00 63.54 C ATOM 297 O GLU A 20 -13.984 -1.109 -7.027 1.00 60.25 O ATOM 298 CB GLU A 20 -10.625 -0.516 -7.360 1.00 32.52 C ATOM 299 CG GLU A 20 -11.016 -0.797 -8.812 1.00 21.55 C ATOM 300 CD GLU A 20 -10.378 0.224 -9.758 1.00 60.45 C ATOM 301 OE1 GLU A 20 -9.241 -0.047 -10.201 1.00 13.31 O ATOM 302 OE2 GLU A 20 -11.044 1.250 -10.016 1.00 61.41 O ATOM 0 H GLU A 20 -10.514 -0.038 -4.915 1.00 75.13 H new ATOM 0 HA GLU A 20 -12.305 0.741 -6.995 1.00 63.01 H new ATOM 0 HB2 GLU A 20 -9.890 0.289 -7.327 1.00 32.52 H new ATOM 0 HB3 GLU A 20 -10.151 -1.398 -6.930 1.00 32.52 H new ATOM 0 HG2 GLU A 20 -10.700 -1.803 -9.090 1.00 21.55 H new ATOM 0 HG3 GLU A 20 -12.101 -0.764 -8.913 1.00 21.55 H new ATOM 309 N LYS A 21 -12.480 -2.374 -5.909 1.00 13.54 N ATOM 310 CA LYS A 21 -13.353 -3.531 -5.817 1.00 61.21 C ATOM 311 C LYS A 21 -14.031 -3.545 -4.445 1.00 21.42 C ATOM 312 O LYS A 21 -14.867 -2.691 -4.153 1.00 63.54 O ATOM 313 CB LYS A 21 -12.581 -4.812 -6.134 1.00 23.42 C ATOM 314 CG LYS A 21 -13.533 -5.943 -6.530 1.00 41.33 C ATOM 315 CD LYS A 21 -13.193 -7.233 -5.781 1.00 71.15 C ATOM 316 CE LYS A 21 -14.043 -8.401 -6.287 1.00 74.32 C ATOM 317 NZ LYS A 21 -14.973 -8.860 -5.231 1.00 54.23 N ATOM 0 H LYS A 21 -11.562 -2.498 -5.481 1.00 13.54 H new ATOM 0 HA LYS A 21 -14.144 -3.471 -6.564 1.00 61.21 H new ATOM 0 HB2 LYS A 21 -11.876 -4.625 -6.944 1.00 23.42 H new ATOM 0 HB3 LYS A 21 -11.995 -5.112 -5.265 1.00 23.42 H new ATOM 0 HG2 LYS A 21 -14.560 -5.652 -6.312 1.00 41.33 H new ATOM 0 HG3 LYS A 21 -13.472 -6.115 -7.605 1.00 41.33 H new ATOM 0 HD2 LYS A 21 -12.136 -7.465 -5.910 1.00 71.15 H new ATOM 0 HD3 LYS A 21 -13.360 -7.093 -4.713 1.00 71.15 H new ATOM 0 HE2 LYS A 21 -14.607 -8.094 -7.168 1.00 74.32 H new ATOM 0 HE3 LYS A 21 -13.396 -9.223 -6.593 1.00 74.32 H new ATOM 0 HZ1 LYS A 21 -15.542 -9.653 -5.590 1.00 54.23 H new ATOM 0 HZ2 LYS A 21 -14.429 -9.172 -4.401 1.00 54.23 H new ATOM 0 HZ3 LYS A 21 -15.602 -8.078 -4.958 1.00 54.23 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 15.831 4.523 -3.976 1.00 5.12 N ATOM 333 CA LYS B 1 15.989 5.722 -3.171 1.00 44.52 C ATOM 334 C LYS B 1 14.897 5.760 -2.100 1.00 45.11 C ATOM 335 O LYS B 1 13.796 5.254 -2.313 1.00 23.54 O ATOM 336 CB LYS B 1 16.020 6.965 -4.062 1.00 44.30 C ATOM 337 CG LYS B 1 16.886 8.063 -3.442 1.00 12.23 C ATOM 338 CD LYS B 1 17.849 8.653 -4.475 1.00 65.45 C ATOM 339 CE LYS B 1 17.715 10.175 -4.543 1.00 4.11 C ATOM 340 NZ LYS B 1 18.763 10.824 -3.725 1.00 4.51 N ATOM 0 H1 LYS B 1 16.581 3.843 -3.737 1.00 5.12 H new ATOM 0 H2 LYS B 1 14.903 4.096 -3.784 1.00 5.12 H new ATOM 0 H3 LYS B 1 15.896 4.771 -4.984 1.00 5.12 H new ATOM 0 HA LYS B 1 16.946 5.708 -2.650 1.00 44.52 H new ATOM 0 HB2 LYS B 1 16.409 6.702 -5.046 1.00 44.30 H new ATOM 0 HB3 LYS B 1 15.006 7.337 -4.209 1.00 44.30 H new ATOM 0 HG2 LYS B 1 16.248 8.852 -3.042 1.00 12.23 H new ATOM 0 HG3 LYS B 1 17.451 7.655 -2.604 1.00 12.23 H new ATOM 0 HD2 LYS B 1 18.874 8.386 -4.216 1.00 65.45 H new ATOM 0 HD3 LYS B 1 17.645 8.222 -5.455 1.00 65.45 H new ATOM 0 HE2 LYS B 1 17.795 10.507 -5.578 1.00 4.11 H new ATOM 0 HE3 LYS B 1 16.729 10.476 -4.187 1.00 4.11 H new ATOM 0 HZ1 LYS B 1 18.658 11.857 -3.782 1.00 4.51 H new ATOM 0 HZ2 LYS B 1 18.668 10.520 -2.735 1.00 4.51 H new ATOM 0 HZ3 LYS B 1 19.701 10.551 -4.082 1.00 4.51 H new ATOM 354 N ILE B 2 15.239 6.366 -0.973 1.00 54.03 N ATOM 355 CA ILE B 2 14.301 6.476 0.132 1.00 1.11 C ATOM 356 C ILE B 2 13.240 7.525 -0.209 1.00 71.31 C ATOM 357 O ILE B 2 12.067 7.358 0.122 1.00 33.30 O ATOM 358 CB ILE B 2 15.044 6.756 1.439 1.00 75.43 C ATOM 359 CG1 ILE B 2 15.930 7.996 1.313 1.00 65.32 C ATOM 360 CG2 ILE B 2 15.837 5.527 1.892 1.00 45.22 C ATOM 361 CD1 ILE B 2 16.331 8.525 2.691 1.00 11.03 C ATOM 0 H ILE B 2 16.152 6.786 -0.801 1.00 54.03 H new ATOM 0 HA ILE B 2 13.779 5.531 0.285 1.00 1.11 H new ATOM 0 HB ILE B 2 14.306 6.967 2.213 1.00 75.43 H new ATOM 0 HG12 ILE B 2 16.824 7.752 0.739 1.00 65.32 H new ATOM 0 HG13 ILE B 2 15.399 8.772 0.762 1.00 65.32 H new ATOM 0 HG21 ILE B 2 16.356 5.752 2.824 1.00 45.22 H new ATOM 0 HG22 ILE B 2 15.155 4.692 2.050 1.00 45.22 H new ATOM 0 HG23 ILE B 2 16.565 5.261 1.126 1.00 45.22 H new ATOM 0 HD11 ILE B 2 16.961 9.407 2.573 1.00 11.03 H new ATOM 0 HD12 ILE B 2 15.436 8.791 3.253 1.00 11.03 H new ATOM 0 HD13 ILE B 2 16.883 7.755 3.230 1.00 11.03 H new ATOM 373 N ALA B 3 13.690 8.584 -0.866 1.00 21.21 N ATOM 374 CA ALA B 3 12.795 9.659 -1.255 1.00 44.23 C ATOM 375 C ALA B 3 11.869 9.169 -2.371 1.00 21.21 C ATOM 376 O ALA B 3 10.751 9.659 -2.516 1.00 54.50 O ATOM 377 CB ALA B 3 13.616 10.881 -1.674 1.00 4.42 C ATOM 0 H ALA B 3 14.663 8.720 -1.139 1.00 21.21 H new ATOM 0 HA ALA B 3 12.169 9.959 -0.415 1.00 44.23 H new ATOM 0 HB1 ALA B 3 12.944 11.688 -1.966 1.00 4.42 H new ATOM 0 HB2 ALA B 3 14.234 11.208 -0.838 1.00 4.42 H new ATOM 0 HB3 ALA B 3 14.255 10.618 -2.517 1.00 4.42 H new ATOM 383 N ALA B 4 12.370 8.207 -3.132 1.00 34.14 N ATOM 384 CA ALA B 4 11.603 7.645 -4.230 1.00 73.52 C ATOM 385 C ALA B 4 10.366 6.937 -3.672 1.00 61.00 C ATOM 386 O ALA B 4 9.238 7.330 -3.964 1.00 23.12 O ATOM 387 CB ALA B 4 12.492 6.705 -5.046 1.00 22.14 C ATOM 0 H ALA B 4 13.298 7.802 -3.009 1.00 34.14 H new ATOM 0 HA ALA B 4 11.259 8.433 -4.900 1.00 73.52 H new ATOM 0 HB1 ALA B 4 11.916 6.283 -5.870 1.00 22.14 H new ATOM 0 HB2 ALA B 4 13.341 7.261 -5.444 1.00 22.14 H new ATOM 0 HB3 ALA B 4 12.853 5.900 -4.407 1.00 22.14 H new ATOM 393 N LEU B 5 10.620 5.907 -2.879 1.00 64.34 N ATOM 394 CA LEU B 5 9.541 5.142 -2.278 1.00 61.01 C ATOM 395 C LEU B 5 8.664 6.075 -1.442 1.00 72.04 C ATOM 396 O LEU B 5 7.453 5.878 -1.350 1.00 75.15 O ATOM 397 CB LEU B 5 10.100 3.954 -1.491 1.00 21.24 C ATOM 398 CG LEU B 5 10.819 4.295 -0.184 1.00 42.34 C ATOM 399 CD1 LEU B 5 9.821 4.454 0.965 1.00 74.34 C ATOM 400 CD2 LEU B 5 11.899 3.259 0.134 1.00 40.14 C ATOM 0 H LEU B 5 11.557 5.584 -2.639 1.00 64.34 H new ATOM 0 HA LEU B 5 8.903 4.712 -3.050 1.00 61.01 H new ATOM 0 HB2 LEU B 5 9.278 3.275 -1.264 1.00 21.24 H new ATOM 0 HB3 LEU B 5 10.794 3.412 -2.134 1.00 21.24 H new ATOM 0 HG LEU B 5 11.321 5.254 -0.310 1.00 42.34 H new ATOM 0 HD11 LEU B 5 10.358 4.696 1.882 1.00 74.34 H new ATOM 0 HD12 LEU B 5 9.122 5.257 0.731 1.00 74.34 H new ATOM 0 HD13 LEU B 5 9.272 3.523 1.101 1.00 74.34 H new ATOM 0 HD21 LEU B 5 12.395 3.525 1.068 1.00 40.14 H new ATOM 0 HD22 LEU B 5 11.441 2.275 0.234 1.00 40.14 H new ATOM 0 HD23 LEU B 5 12.632 3.238 -0.673 1.00 40.14 H new ATOM 412 N LYS B 6 9.309 7.072 -0.853 1.00 43.35 N ATOM 413 CA LYS B 6 8.602 8.036 -0.027 1.00 2.24 C ATOM 414 C LYS B 6 7.608 8.811 -0.894 1.00 2.51 C ATOM 415 O LYS B 6 6.544 9.208 -0.422 1.00 13.34 O ATOM 416 CB LYS B 6 9.593 8.930 0.720 1.00 22.02 C ATOM 417 CG LYS B 6 8.866 10.045 1.474 1.00 51.42 C ATOM 418 CD LYS B 6 9.512 11.405 1.200 1.00 21.43 C ATOM 419 CE LYS B 6 8.558 12.320 0.431 1.00 52.21 C ATOM 420 NZ LYS B 6 8.978 12.437 -0.983 1.00 34.34 N ATOM 0 H LYS B 6 10.313 7.233 -0.932 1.00 43.35 H new ATOM 0 HA LYS B 6 8.024 7.526 0.744 1.00 2.24 H new ATOM 0 HB2 LYS B 6 10.172 8.330 1.422 1.00 22.02 H new ATOM 0 HB3 LYS B 6 10.300 9.365 0.013 1.00 22.02 H new ATOM 0 HG2 LYS B 6 7.819 10.069 1.173 1.00 51.42 H new ATOM 0 HG3 LYS B 6 8.886 9.838 2.544 1.00 51.42 H new ATOM 0 HD2 LYS B 6 9.792 11.875 2.143 1.00 21.43 H new ATOM 0 HD3 LYS B 6 10.430 11.267 0.628 1.00 21.43 H new ATOM 0 HE2 LYS B 6 7.544 11.924 0.484 1.00 52.21 H new ATOM 0 HE3 LYS B 6 8.539 13.307 0.894 1.00 52.21 H new ATOM 0 HZ1 LYS B 6 8.319 13.062 -1.490 1.00 34.34 H new ATOM 0 HZ2 LYS B 6 9.938 12.836 -1.028 1.00 34.34 H new ATOM 0 HZ3 LYS B 6 8.973 11.496 -1.426 1.00 34.34 H new ATOM 434 N GLU B 7 7.989 9.004 -2.149 1.00 33.32 N ATOM 435 CA GLU B 7 7.145 9.725 -3.086 1.00 63.11 C ATOM 436 C GLU B 7 6.021 8.818 -3.593 1.00 2.22 C ATOM 437 O GLU B 7 4.860 9.223 -3.625 1.00 4.25 O ATOM 438 CB GLU B 7 7.968 10.281 -4.249 1.00 43.13 C ATOM 439 CG GLU B 7 7.182 11.346 -5.017 1.00 43.34 C ATOM 440 CD GLU B 7 7.862 11.678 -6.346 1.00 21.02 C ATOM 441 OE1 GLU B 7 7.730 10.851 -7.274 1.00 63.11 O ATOM 442 OE2 GLU B 7 8.499 12.751 -6.405 1.00 15.34 O ATOM 0 H GLU B 7 8.872 8.673 -2.538 1.00 33.32 H new ATOM 0 HA GLU B 7 6.696 10.571 -2.565 1.00 63.11 H new ATOM 0 HB2 GLU B 7 8.895 10.711 -3.870 1.00 43.13 H new ATOM 0 HB3 GLU B 7 8.244 9.471 -4.924 1.00 43.13 H new ATOM 0 HG2 GLU B 7 6.168 10.992 -5.202 1.00 43.34 H new ATOM 0 HG3 GLU B 7 7.099 12.249 -4.412 1.00 43.34 H new ATOM 449 N LYS B 8 6.406 7.610 -3.976 1.00 34.21 N ATOM 450 CA LYS B 8 5.445 6.643 -4.479 1.00 31.44 C ATOM 451 C LYS B 8 4.336 6.446 -3.444 1.00 24.03 C ATOM 452 O LYS B 8 3.156 6.604 -3.756 1.00 1.23 O ATOM 453 CB LYS B 8 6.151 5.345 -4.879 1.00 3.41 C ATOM 454 CG LYS B 8 6.109 5.145 -6.395 1.00 30.51 C ATOM 455 CD LYS B 8 7.220 4.195 -6.853 1.00 11.41 C ATOM 456 CE LYS B 8 8.052 4.825 -7.971 1.00 32.35 C ATOM 457 NZ LYS B 8 8.879 3.797 -8.644 1.00 55.14 N ATOM 0 H LYS B 8 7.370 7.278 -3.948 1.00 34.21 H new ATOM 0 HA LYS B 8 4.971 7.014 -5.387 1.00 31.44 H new ATOM 0 HB2 LYS B 8 7.187 5.370 -4.540 1.00 3.41 H new ATOM 0 HB3 LYS B 8 5.674 4.499 -4.383 1.00 3.41 H new ATOM 0 HG2 LYS B 8 5.139 4.743 -6.686 1.00 30.51 H new ATOM 0 HG3 LYS B 8 6.218 6.107 -6.896 1.00 30.51 H new ATOM 0 HD2 LYS B 8 7.865 3.950 -6.009 1.00 11.41 H new ATOM 0 HD3 LYS B 8 6.783 3.260 -7.203 1.00 11.41 H new ATOM 0 HE2 LYS B 8 7.394 5.303 -8.697 1.00 32.35 H new ATOM 0 HE3 LYS B 8 8.694 5.605 -7.560 1.00 32.35 H new ATOM 0 HZ1 LYS B 8 9.438 4.241 -9.400 1.00 55.14 H new ATOM 0 HZ2 LYS B 8 9.520 3.359 -7.952 1.00 55.14 H new ATOM 0 HZ3 LYS B 8 8.261 3.067 -9.053 1.00 55.14 H new ATOM 471 N ILE B 9 4.753 6.104 -2.234 1.00 31.21 N ATOM 472 CA ILE B 9 3.810 5.883 -1.152 1.00 44.33 C ATOM 473 C ILE B 9 2.946 7.133 -0.971 1.00 2.14 C ATOM 474 O ILE B 9 1.786 7.039 -0.575 1.00 63.44 O ATOM 475 CB ILE B 9 4.543 5.455 0.120 1.00 14.15 C ATOM 476 CG1 ILE B 9 5.641 6.457 0.484 1.00 13.30 C ATOM 477 CG2 ILE B 9 5.089 4.032 -0.015 1.00 53.22 C ATOM 478 CD1 ILE B 9 5.253 7.270 1.721 1.00 33.22 C ATOM 0 H ILE B 9 5.732 5.975 -1.979 1.00 31.21 H new ATOM 0 HA ILE B 9 3.137 5.061 -1.397 1.00 44.33 H new ATOM 0 HB ILE B 9 3.827 5.449 0.941 1.00 14.15 H new ATOM 0 HG12 ILE B 9 6.575 5.927 0.671 1.00 13.30 H new ATOM 0 HG13 ILE B 9 5.819 7.129 -0.356 1.00 13.30 H new ATOM 0 HG21 ILE B 9 5.606 3.752 0.903 1.00 53.22 H new ATOM 0 HG22 ILE B 9 4.265 3.341 -0.193 1.00 53.22 H new ATOM 0 HG23 ILE B 9 5.786 3.988 -0.852 1.00 53.22 H new ATOM 0 HD11 ILE B 9 6.050 7.974 1.958 1.00 33.22 H new ATOM 0 HD12 ILE B 9 4.332 7.818 1.522 1.00 33.22 H new ATOM 0 HD13 ILE B 9 5.100 6.598 2.565 1.00 33.22 H new ATOM 490 N ALA B 10 3.545 8.276 -1.271 1.00 33.35 N ATOM 491 CA ALA B 10 2.846 9.544 -1.147 1.00 1.10 C ATOM 492 C ALA B 10 1.737 9.614 -2.200 1.00 11.33 C ATOM 493 O ALA B 10 0.664 10.154 -1.939 1.00 44.13 O ATOM 494 CB ALA B 10 3.846 10.695 -1.277 1.00 74.41 C ATOM 0 H ALA B 10 4.508 8.351 -1.600 1.00 33.35 H new ATOM 0 HA ALA B 10 2.377 9.629 -0.167 1.00 1.10 H new ATOM 0 HB1 ALA B 10 3.321 11.646 -1.184 1.00 74.41 H new ATOM 0 HB2 ALA B 10 4.596 10.616 -0.490 1.00 74.41 H new ATOM 0 HB3 ALA B 10 4.335 10.644 -2.250 1.00 74.41 H new ATOM 500 N ALA B 11 2.036 9.061 -3.365 1.00 24.32 N ATOM 501 CA ALA B 11 1.079 9.054 -4.459 1.00 52.23 C ATOM 502 C ALA B 11 -0.126 8.194 -4.070 1.00 42.23 C ATOM 503 O ALA B 11 -1.270 8.585 -4.295 1.00 61.32 O ATOM 504 CB ALA B 11 1.762 8.557 -5.734 1.00 74.11 C ATOM 0 H ALA B 11 2.928 8.614 -3.576 1.00 24.32 H new ATOM 0 HA ALA B 11 0.716 10.062 -4.657 1.00 52.23 H new ATOM 0 HB1 ALA B 11 1.043 8.552 -6.554 1.00 74.11 H new ATOM 0 HB2 ALA B 11 2.592 9.218 -5.983 1.00 74.11 H new ATOM 0 HB3 ALA B 11 2.138 7.546 -5.575 1.00 74.11 H new ATOM 510 N LEU B 12 0.173 7.039 -3.492 1.00 4.41 N ATOM 511 CA LEU B 12 -0.871 6.122 -3.070 1.00 33.33 C ATOM 512 C LEU B 12 -1.574 6.688 -1.834 1.00 60.40 C ATOM 513 O LEU B 12 -2.771 6.477 -1.645 1.00 4.15 O ATOM 514 CB LEU B 12 -0.298 4.718 -2.862 1.00 33.12 C ATOM 515 CG LEU B 12 0.649 4.212 -3.952 1.00 11.45 C ATOM 516 CD1 LEU B 12 1.610 3.160 -3.397 1.00 21.43 C ATOM 517 CD2 LEU B 12 -0.133 3.693 -5.161 1.00 41.32 C ATOM 0 H LEU B 12 1.123 6.718 -3.306 1.00 4.41 H new ATOM 0 HA LEU B 12 -1.627 6.022 -3.849 1.00 33.33 H new ATOM 0 HB2 LEU B 12 0.233 4.701 -1.910 1.00 33.12 H new ATOM 0 HB3 LEU B 12 -1.128 4.017 -2.776 1.00 33.12 H new ATOM 0 HG LEU B 12 1.253 5.051 -4.296 1.00 11.45 H new ATOM 0 HD11 LEU B 12 2.272 2.817 -4.192 1.00 21.43 H new ATOM 0 HD12 LEU B 12 2.203 3.597 -2.594 1.00 21.43 H new ATOM 0 HD13 LEU B 12 1.040 2.315 -3.009 1.00 21.43 H new ATOM 0 HD21 LEU B 12 0.564 3.339 -5.921 1.00 41.32 H new ATOM 0 HD22 LEU B 12 -0.779 2.872 -4.851 1.00 41.32 H new ATOM 0 HD23 LEU B 12 -0.742 4.498 -5.573 1.00 41.32 H new ATOM 529 N LYS B 13 -0.799 7.395 -1.025 1.00 3.32 N ATOM 530 CA LYS B 13 -1.332 7.994 0.187 1.00 42.22 C ATOM 531 C LYS B 13 -2.270 9.143 -0.187 1.00 13.13 C ATOM 532 O LYS B 13 -3.211 9.446 0.546 1.00 31.25 O ATOM 533 CB LYS B 13 -0.197 8.407 1.125 1.00 34.12 C ATOM 534 CG LYS B 13 -0.746 8.974 2.435 1.00 50.10 C ATOM 535 CD LYS B 13 0.165 8.618 3.612 1.00 44.41 C ATOM 536 CE LYS B 13 -0.386 7.421 4.389 1.00 24.25 C ATOM 537 NZ LYS B 13 -0.181 7.609 5.843 1.00 22.54 N ATOM 0 H LYS B 13 0.194 7.567 -1.185 1.00 3.32 H new ATOM 0 HA LYS B 13 -1.924 7.267 0.742 1.00 42.22 H new ATOM 0 HB2 LYS B 13 0.437 7.546 1.335 1.00 34.12 H new ATOM 0 HB3 LYS B 13 0.430 9.153 0.636 1.00 34.12 H new ATOM 0 HG2 LYS B 13 -0.838 10.057 2.356 1.00 50.10 H new ATOM 0 HG3 LYS B 13 -1.747 8.582 2.614 1.00 50.10 H new ATOM 0 HD2 LYS B 13 1.166 8.389 3.246 1.00 44.41 H new ATOM 0 HD3 LYS B 13 0.258 9.476 4.277 1.00 44.41 H new ATOM 0 HE2 LYS B 13 -1.449 7.301 4.178 1.00 24.25 H new ATOM 0 HE3 LYS B 13 0.110 6.507 4.061 1.00 24.25 H new ATOM 0 HZ1 LYS B 13 -0.560 6.788 6.356 1.00 22.54 H new ATOM 0 HZ2 LYS B 13 0.836 7.701 6.041 1.00 22.54 H new ATOM 0 HZ3 LYS B 13 -0.674 8.470 6.155 1.00 22.54 H new ATOM 551 N GLU B 14 -1.981 9.753 -1.327 1.00 12.31 N ATOM 552 CA GLU B 14 -2.786 10.863 -1.807 1.00 41.35 C ATOM 553 C GLU B 14 -4.048 10.344 -2.499 1.00 62.34 C ATOM 554 O GLU B 14 -5.082 11.010 -2.497 1.00 42.40 O ATOM 555 CB GLU B 14 -1.979 11.763 -2.744 1.00 32.31 C ATOM 556 CG GLU B 14 -2.367 13.232 -2.565 1.00 62.15 C ATOM 557 CD GLU B 14 -3.355 13.674 -3.647 1.00 72.14 C ATOM 558 OE1 GLU B 14 -3.198 13.190 -4.789 1.00 41.01 O ATOM 559 OE2 GLU B 14 -4.244 14.484 -3.308 1.00 10.45 O ATOM 0 H GLU B 14 -1.200 9.499 -1.932 1.00 12.31 H new ATOM 0 HA GLU B 14 -3.086 11.464 -0.949 1.00 41.35 H new ATOM 0 HB2 GLU B 14 -0.914 11.638 -2.546 1.00 32.31 H new ATOM 0 HB3 GLU B 14 -2.148 11.462 -3.778 1.00 32.31 H new ATOM 0 HG2 GLU B 14 -2.812 13.377 -1.580 1.00 62.15 H new ATOM 0 HG3 GLU B 14 -1.474 13.855 -2.606 1.00 62.15 H new ATOM 566 N LYS B 15 -3.921 9.157 -3.076 1.00 63.01 N ATOM 567 CA LYS B 15 -5.038 8.540 -3.771 1.00 43.35 C ATOM 568 C LYS B 15 -6.037 8.001 -2.745 1.00 71.31 C ATOM 569 O LYS B 15 -7.240 8.222 -2.870 1.00 53.23 O ATOM 570 CB LYS B 15 -4.538 7.482 -4.756 1.00 5.23 C ATOM 571 CG LYS B 15 -5.405 7.451 -6.016 1.00 2.52 C ATOM 572 CD LYS B 15 -4.768 6.579 -7.100 1.00 55.14 C ATOM 573 CE LYS B 15 -5.835 5.974 -8.014 1.00 42.31 C ATOM 574 NZ LYS B 15 -5.259 4.887 -8.836 1.00 32.52 N ATOM 0 H LYS B 15 -3.062 8.607 -3.076 1.00 63.01 H new ATOM 0 HA LYS B 15 -5.566 9.279 -4.373 1.00 43.35 H new ATOM 0 HB2 LYS B 15 -3.504 7.693 -5.027 1.00 5.23 H new ATOM 0 HB3 LYS B 15 -4.549 6.502 -4.279 1.00 5.23 H new ATOM 0 HG2 LYS B 15 -6.395 7.067 -5.771 1.00 2.52 H new ATOM 0 HG3 LYS B 15 -5.541 8.465 -6.393 1.00 2.52 H new ATOM 0 HD2 LYS B 15 -4.074 7.176 -7.691 1.00 55.14 H new ATOM 0 HD3 LYS B 15 -4.187 5.782 -6.636 1.00 55.14 H new ATOM 0 HE2 LYS B 15 -6.659 5.587 -7.414 1.00 42.31 H new ATOM 0 HE3 LYS B 15 -6.248 6.747 -8.661 1.00 42.31 H new ATOM 0 HZ1 LYS B 15 -5.997 4.488 -9.450 1.00 32.52 H new ATOM 0 HZ2 LYS B 15 -4.488 5.266 -9.422 1.00 32.52 H new ATOM 0 HZ3 LYS B 15 -4.886 4.142 -8.214 1.00 32.52 H new ATOM 588 N ILE B 16 -5.501 7.305 -1.754 1.00 23.44 N ATOM 589 CA ILE B 16 -6.330 6.732 -0.707 1.00 0.15 C ATOM 590 C ILE B 16 -7.002 7.860 0.079 1.00 4.21 C ATOM 591 O ILE B 16 -8.110 7.692 0.586 1.00 12.44 O ATOM 592 CB ILE B 16 -5.509 5.779 0.165 1.00 54.44 C ATOM 593 CG1 ILE B 16 -4.476 6.545 0.992 1.00 0.21 C ATOM 594 CG2 ILE B 16 -4.866 4.679 -0.680 1.00 21.32 C ATOM 595 CD1 ILE B 16 -5.087 7.051 2.301 1.00 13.24 C ATOM 0 H ILE B 16 -4.502 7.125 -1.654 1.00 23.44 H new ATOM 0 HA ILE B 16 -7.126 6.126 -1.139 1.00 0.15 H new ATOM 0 HB ILE B 16 -6.185 5.291 0.867 1.00 54.44 H new ATOM 0 HG12 ILE B 16 -3.627 5.898 1.209 1.00 0.21 H new ATOM 0 HG13 ILE B 16 -4.095 7.387 0.415 1.00 0.21 H new ATOM 0 HG21 ILE B 16 -4.289 4.016 -0.036 1.00 21.32 H new ATOM 0 HG22 ILE B 16 -5.644 4.107 -1.186 1.00 21.32 H new ATOM 0 HG23 ILE B 16 -4.206 5.129 -1.422 1.00 21.32 H new ATOM 0 HD11 ILE B 16 -4.331 7.592 2.870 1.00 13.24 H new ATOM 0 HD12 ILE B 16 -5.921 7.717 2.080 1.00 13.24 H new ATOM 0 HD13 ILE B 16 -5.445 6.204 2.887 1.00 13.24 H new ATOM 607 N ALA B 17 -6.304 8.983 0.154 1.00 0.22 N ATOM 608 CA ALA B 17 -6.819 10.138 0.870 1.00 22.10 C ATOM 609 C ALA B 17 -8.264 10.397 0.438 1.00 72.35 C ATOM 610 O ALA B 17 -9.043 10.986 1.186 1.00 62.21 O ATOM 611 CB ALA B 17 -5.912 11.343 0.615 1.00 35.55 C ATOM 0 H ALA B 17 -5.386 9.118 -0.269 1.00 0.22 H new ATOM 0 HA ALA B 17 -6.822 9.953 1.944 1.00 22.10 H new ATOM 0 HB1 ALA B 17 -6.298 12.209 1.152 1.00 35.55 H new ATOM 0 HB2 ALA B 17 -4.904 11.120 0.964 1.00 35.55 H new ATOM 0 HB3 ALA B 17 -5.887 11.560 -0.453 1.00 35.55 H new ATOM 617 N ALA B 18 -8.580 9.942 -0.766 1.00 21.05 N ATOM 618 CA ALA B 18 -9.917 10.117 -1.306 1.00 74.22 C ATOM 619 C ALA B 18 -10.844 9.054 -0.712 1.00 31.31 C ATOM 620 O ALA B 18 -11.983 9.349 -0.353 1.00 72.50 O ATOM 621 CB ALA B 18 -9.864 10.056 -2.833 1.00 24.24 C ATOM 0 H ALA B 18 -7.932 9.452 -1.383 1.00 21.05 H new ATOM 0 HA ALA B 18 -10.316 11.094 -1.033 1.00 74.22 H new ATOM 0 HB1 ALA B 18 -10.868 10.187 -3.237 1.00 24.24 H new ATOM 0 HB2 ALA B 18 -9.216 10.849 -3.207 1.00 24.24 H new ATOM 0 HB3 ALA B 18 -9.471 9.088 -3.145 1.00 24.24 H new ATOM 627 N LEU B 19 -10.322 7.839 -0.628 1.00 74.00 N ATOM 628 CA LEU B 19 -11.088 6.731 -0.084 1.00 71.41 C ATOM 629 C LEU B 19 -11.431 7.022 1.378 1.00 11.00 C ATOM 630 O LEU B 19 -12.579 6.868 1.793 1.00 75.50 O ATOM 631 CB LEU B 19 -10.341 5.412 -0.289 1.00 73.41 C ATOM 632 CG LEU B 19 -10.756 4.257 0.626 1.00 64.42 C ATOM 633 CD1 LEU B 19 -9.902 4.230 1.895 1.00 61.34 C ATOM 634 CD2 LEU B 19 -12.251 4.318 0.942 1.00 73.11 C ATOM 0 H LEU B 19 -9.377 7.598 -0.928 1.00 74.00 H new ATOM 0 HA LEU B 19 -12.032 6.623 -0.618 1.00 71.41 H new ATOM 0 HB2 LEU B 19 -10.478 5.097 -1.324 1.00 73.41 H new ATOM 0 HB3 LEU B 19 -9.276 5.595 -0.150 1.00 73.41 H new ATOM 0 HG LEU B 19 -10.577 3.321 0.097 1.00 64.42 H new ATOM 0 HD11 LEU B 19 -10.217 3.400 2.528 1.00 61.34 H new ATOM 0 HD12 LEU B 19 -8.854 4.103 1.625 1.00 61.34 H new ATOM 0 HD13 LEU B 19 -10.026 5.167 2.437 1.00 61.34 H new ATOM 0 HD21 LEU B 19 -12.519 3.486 1.593 1.00 73.11 H new ATOM 0 HD22 LEU B 19 -12.479 5.259 1.442 1.00 73.11 H new ATOM 0 HD23 LEU B 19 -12.822 4.252 0.016 1.00 73.11 H new ATOM 646 N LYS B 20 -10.415 7.440 2.120 1.00 71.43 N ATOM 647 CA LYS B 20 -10.595 7.754 3.527 1.00 52.31 C ATOM 648 C LYS B 20 -11.760 8.733 3.681 1.00 10.44 C ATOM 649 O LYS B 20 -12.621 8.549 4.540 1.00 41.12 O ATOM 650 CB LYS B 20 -9.284 8.257 4.135 1.00 44.05 C ATOM 651 CG LYS B 20 -9.268 8.050 5.650 1.00 14.21 C ATOM 652 CD LYS B 20 -7.839 7.854 6.162 1.00 52.20 C ATOM 653 CE LYS B 20 -7.326 9.119 6.853 1.00 14.32 C ATOM 654 NZ LYS B 20 -7.245 10.240 5.890 1.00 23.23 N ATOM 0 H LYS B 20 -9.465 7.568 1.773 1.00 71.43 H new ATOM 0 HA LYS B 20 -10.856 6.857 4.088 1.00 52.31 H new ATOM 0 HB2 LYS B 20 -8.444 7.730 3.683 1.00 44.05 H new ATOM 0 HB3 LYS B 20 -9.156 9.315 3.908 1.00 44.05 H new ATOM 0 HG2 LYS B 20 -9.720 8.911 6.143 1.00 14.21 H new ATOM 0 HG3 LYS B 20 -9.873 7.181 5.908 1.00 14.21 H new ATOM 0 HD2 LYS B 20 -7.810 7.017 6.860 1.00 52.20 H new ATOM 0 HD3 LYS B 20 -7.183 7.598 5.330 1.00 52.20 H new ATOM 0 HE2 LYS B 20 -7.990 9.386 7.675 1.00 14.32 H new ATOM 0 HE3 LYS B 20 -6.343 8.931 7.285 1.00 14.32 H new ATOM 0 HZ1 LYS B 20 -6.770 11.049 6.338 1.00 23.23 H new ATOM 0 HZ2 LYS B 20 -6.704 9.941 5.054 1.00 23.23 H new ATOM 0 HZ3 LYS B 20 -8.204 10.519 5.600 1.00 23.23 H new ATOM 668 N GLU B 21 -11.750 9.754 2.836 1.00 72.23 N ATOM 669 CA GLU B 21 -12.795 10.762 2.867 1.00 55.02 C ATOM 670 C GLU B 21 -14.166 10.102 3.026 1.00 70.52 C ATOM 671 O GLU B 21 -15.143 10.536 2.417 1.00 35.53 O ATOM 672 CB GLU B 21 -12.750 11.638 1.614 1.00 2.31 C ATOM 673 CG GLU B 21 -12.643 13.119 1.983 1.00 21.30 C ATOM 674 CD GLU B 21 -11.233 13.462 2.470 1.00 65.41 C ATOM 675 OE1 GLU B 21 -10.334 13.530 1.602 1.00 54.44 O ATOM 676 OE2 GLU B 21 -11.085 13.648 3.697 1.00 23.50 O ATOM 0 H GLU B 21 -11.034 9.904 2.125 1.00 72.23 H new ATOM 0 HA GLU B 21 -12.623 11.408 3.728 1.00 55.02 H new ATOM 0 HB2 GLU B 21 -11.899 11.351 0.996 1.00 2.31 H new ATOM 0 HB3 GLU B 21 -13.647 11.472 1.018 1.00 2.31 H new ATOM 0 HG2 GLU B 21 -12.892 13.732 1.117 1.00 21.30 H new ATOM 0 HG3 GLU B 21 -13.368 13.357 2.761 1.00 21.30 H new TER 683 GLU B 21