USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=2 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+ -144:sc= -0.0901 (180deg=-1.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (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+ -172:sc= 0 (180deg=-0.0239) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.394 -0.080 5.466 1.00 11.00 N ATOM 2 CA GLU A 1 14.419 -0.348 4.473 1.00 43.05 C ATOM 3 C GLU A 1 13.840 -0.217 3.062 1.00 20.43 C ATOM 4 O GLU A 1 12.742 0.308 2.886 1.00 14.11 O ATOM 5 CB GLU A 1 15.040 -1.731 4.683 1.00 20.12 C ATOM 6 CG GLU A 1 16.495 -1.615 5.143 1.00 51.41 C ATOM 7 CD GLU A 1 17.339 -0.873 4.105 1.00 40.14 C ATOM 8 OE1 GLU A 1 17.173 -1.189 2.907 1.00 52.41 O ATOM 9 OE2 GLU A 1 18.133 -0.008 4.533 1.00 0.20 O ATOM 0 H1 GLU A 1 13.817 0.416 6.276 1.00 11.00 H new ATOM 0 H2 GLU A 1 12.651 0.514 5.046 1.00 11.00 H new ATOM 0 H3 GLU A 1 12.979 -0.978 5.788 1.00 11.00 H new ATOM 0 HA GLU A 1 15.211 0.392 4.591 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.463 -2.284 5.425 1.00 20.12 H new ATOM 0 HB3 GLU A 1 14.993 -2.300 3.754 1.00 20.12 H new ATOM 0 HG2 GLU A 1 16.538 -1.088 6.096 1.00 51.41 H new ATOM 0 HG3 GLU A 1 16.908 -2.610 5.310 1.00 51.41 H new ATOM 16 N ILE A 2 14.605 -0.701 2.095 1.00 31.02 N ATOM 17 CA ILE A 2 14.182 -0.643 0.707 1.00 52.32 C ATOM 18 C ILE A 2 13.115 -1.711 0.459 1.00 53.32 C ATOM 19 O ILE A 2 12.025 -1.405 -0.020 1.00 4.44 O ATOM 20 CB ILE A 2 15.389 -0.752 -0.227 1.00 54.01 C ATOM 21 CG1 ILE A 2 16.350 0.421 -0.020 1.00 14.21 C ATOM 22 CG2 ILE A 2 14.945 -0.879 -1.685 1.00 3.33 C ATOM 23 CD1 ILE A 2 17.803 -0.025 -0.190 1.00 30.43 C ATOM 0 H ILE A 2 15.516 -1.135 2.246 1.00 31.02 H new ATOM 0 HA ILE A 2 13.725 0.322 0.488 1.00 52.32 H new ATOM 0 HB ILE A 2 15.933 -1.662 0.024 1.00 54.01 H new ATOM 0 HG12 ILE A 2 16.123 1.212 -0.734 1.00 14.21 H new ATOM 0 HG13 ILE A 2 16.209 0.840 0.976 1.00 14.21 H new ATOM 0 HG21 ILE A 2 15.822 -0.955 -2.327 1.00 3.33 H new ATOM 0 HG22 ILE A 2 14.331 -1.772 -1.802 1.00 3.33 H new ATOM 0 HG23 ILE A 2 14.364 -0.001 -1.966 1.00 3.33 H new ATOM 0 HD11 ILE A 2 18.465 0.827 -0.038 1.00 30.43 H new ATOM 0 HD12 ILE A 2 18.034 -0.799 0.542 1.00 30.43 H new ATOM 0 HD13 ILE A 2 17.947 -0.421 -1.195 1.00 30.43 H new ATOM 35 N ALA A 3 13.466 -2.943 0.797 1.00 62.32 N ATOM 36 CA ALA A 3 12.552 -4.058 0.618 1.00 43.13 C ATOM 37 C ALA A 3 11.245 -3.764 1.355 1.00 2.25 C ATOM 38 O ALA A 3 10.170 -4.161 0.904 1.00 72.34 O ATOM 39 CB ALA A 3 13.218 -5.348 1.104 1.00 21.11 C ATOM 0 H ALA A 3 14.371 -3.194 1.194 1.00 62.32 H new ATOM 0 HA ALA A 3 12.313 -4.192 -0.437 1.00 43.13 H new ATOM 0 HB1 ALA A 3 12.532 -6.184 0.970 1.00 21.11 H new ATOM 0 HB2 ALA A 3 14.126 -5.528 0.529 1.00 21.11 H new ATOM 0 HB3 ALA A 3 13.470 -5.252 2.160 1.00 21.11 H new ATOM 45 N ALA A 4 11.377 -3.069 2.475 1.00 50.12 N ATOM 46 CA ALA A 4 10.219 -2.716 3.279 1.00 50.51 C ATOM 47 C ALA A 4 9.349 -1.724 2.504 1.00 31.13 C ATOM 48 O ALA A 4 8.133 -1.688 2.683 1.00 53.22 O ATOM 49 CB ALA A 4 10.683 -2.159 4.625 1.00 33.13 C ATOM 0 H ALA A 4 12.269 -2.741 2.845 1.00 50.12 H new ATOM 0 HA ALA A 4 9.610 -3.597 3.484 1.00 50.51 H new ATOM 0 HB1 ALA A 4 9.815 -1.894 5.228 1.00 33.13 H new ATOM 0 HB2 ALA A 4 11.271 -2.913 5.148 1.00 33.13 H new ATOM 0 HB3 ALA A 4 11.294 -1.272 4.460 1.00 33.13 H new ATOM 55 N LEU A 5 10.007 -0.942 1.662 1.00 43.13 N ATOM 56 CA LEU A 5 9.310 0.050 0.860 1.00 54.34 C ATOM 57 C LEU A 5 8.309 -0.657 -0.058 1.00 62.20 C ATOM 58 O LEU A 5 7.222 -0.140 -0.311 1.00 30.55 O ATOM 59 CB LEU A 5 10.310 0.935 0.114 1.00 45.24 C ATOM 60 CG LEU A 5 10.435 0.684 -1.390 1.00 4.22 C ATOM 61 CD1 LEU A 5 9.229 1.251 -2.143 1.00 51.13 C ATOM 62 CD2 LEU A 5 11.757 1.236 -1.930 1.00 10.11 C ATOM 0 H LEU A 5 11.016 -0.975 1.517 1.00 43.13 H new ATOM 0 HA LEU A 5 8.739 0.724 1.498 1.00 54.34 H new ATOM 0 HB2 LEU A 5 10.027 1.977 0.266 1.00 45.24 H new ATOM 0 HB3 LEU A 5 11.292 0.802 0.568 1.00 45.24 H new ATOM 0 HG LEU A 5 10.442 -0.393 -1.557 1.00 4.22 H new ATOM 0 HD11 LEU A 5 9.343 1.059 -3.210 1.00 51.13 H new ATOM 0 HD12 LEU A 5 8.318 0.773 -1.784 1.00 51.13 H new ATOM 0 HD13 LEU A 5 9.166 2.326 -1.972 1.00 51.13 H new ATOM 0 HD21 LEU A 5 11.821 1.045 -3.001 1.00 10.11 H new ATOM 0 HD22 LEU A 5 11.803 2.310 -1.750 1.00 10.11 H new ATOM 0 HD23 LEU A 5 12.589 0.747 -1.424 1.00 10.11 H new ATOM 74 N GLU A 6 8.712 -1.826 -0.531 1.00 63.22 N ATOM 75 CA GLU A 6 7.864 -2.608 -1.415 1.00 53.03 C ATOM 76 C GLU A 6 6.648 -3.137 -0.653 1.00 35.33 C ATOM 77 O GLU A 6 5.540 -3.165 -1.187 1.00 53.12 O ATOM 78 CB GLU A 6 8.649 -3.753 -2.057 1.00 61.02 C ATOM 79 CG GLU A 6 9.676 -3.221 -3.060 1.00 14.23 C ATOM 80 CD GLU A 6 10.052 -4.295 -4.082 1.00 71.13 C ATOM 81 OE1 GLU A 6 9.113 -4.920 -4.620 1.00 41.24 O ATOM 82 OE2 GLU A 6 11.271 -4.467 -4.302 1.00 22.14 O ATOM 0 H GLU A 6 9.615 -2.251 -0.319 1.00 63.22 H new ATOM 0 HA GLU A 6 7.512 -1.959 -2.217 1.00 53.03 H new ATOM 0 HB2 GLU A 6 9.156 -4.329 -1.283 1.00 61.02 H new ATOM 0 HB3 GLU A 6 7.961 -4.432 -2.561 1.00 61.02 H new ATOM 0 HG2 GLU A 6 9.269 -2.351 -3.575 1.00 14.23 H new ATOM 0 HG3 GLU A 6 10.569 -2.890 -2.530 1.00 14.23 H new ATOM 89 N LYS A 7 6.895 -3.543 0.583 1.00 35.52 N ATOM 90 CA LYS A 7 5.833 -4.070 1.425 1.00 44.15 C ATOM 91 C LYS A 7 4.957 -2.915 1.914 1.00 13.24 C ATOM 92 O LYS A 7 3.782 -3.112 2.225 1.00 62.32 O ATOM 93 CB LYS A 7 6.417 -4.920 2.555 1.00 61.23 C ATOM 94 CG LYS A 7 5.516 -6.119 2.860 1.00 41.32 C ATOM 95 CD LYS A 7 5.444 -6.381 4.366 1.00 3.40 C ATOM 96 CE LYS A 7 5.563 -7.876 4.668 1.00 73.21 C ATOM 97 NZ LYS A 7 4.495 -8.304 5.598 1.00 24.15 N ATOM 0 H LYS A 7 7.815 -3.518 1.023 1.00 35.52 H new ATOM 0 HA LYS A 7 5.190 -4.740 0.854 1.00 44.15 H new ATOM 0 HB2 LYS A 7 7.411 -5.269 2.276 1.00 61.23 H new ATOM 0 HB3 LYS A 7 6.533 -4.310 3.451 1.00 61.23 H new ATOM 0 HG2 LYS A 7 4.515 -5.934 2.471 1.00 41.32 H new ATOM 0 HG3 LYS A 7 5.898 -7.004 2.351 1.00 41.32 H new ATOM 0 HD2 LYS A 7 6.243 -5.839 4.872 1.00 3.40 H new ATOM 0 HD3 LYS A 7 4.502 -6.000 4.760 1.00 3.40 H new ATOM 0 HE2 LYS A 7 5.497 -8.446 3.742 1.00 73.21 H new ATOM 0 HE3 LYS A 7 6.539 -8.088 5.104 1.00 73.21 H new ATOM 0 HZ1 LYS A 7 4.591 -9.321 5.792 1.00 24.15 H new ATOM 0 HZ2 LYS A 7 4.576 -7.772 6.488 1.00 24.15 H new ATOM 0 HZ3 LYS A 7 3.566 -8.120 5.168 1.00 24.15 H new ATOM 111 N GLU A 8 5.560 -1.737 1.968 1.00 50.42 N ATOM 112 CA GLU A 8 4.849 -0.551 2.414 1.00 54.35 C ATOM 113 C GLU A 8 3.905 -0.055 1.318 1.00 12.50 C ATOM 114 O GLU A 8 2.708 0.111 1.553 1.00 25.45 O ATOM 115 CB GLU A 8 5.826 0.548 2.836 1.00 41.20 C ATOM 116 CG GLU A 8 5.940 0.626 4.359 1.00 2.35 C ATOM 117 CD GLU A 8 7.400 0.526 4.806 1.00 10.01 C ATOM 118 OE1 GLU A 8 7.848 -0.619 5.026 1.00 64.33 O ATOM 119 OE2 GLU A 8 8.034 1.598 4.917 1.00 11.24 O ATOM 0 H GLU A 8 6.534 -1.578 1.710 1.00 50.42 H new ATOM 0 HA GLU A 8 4.253 -0.815 3.287 1.00 54.35 H new ATOM 0 HB2 GLU A 8 6.807 0.352 2.404 1.00 41.20 H new ATOM 0 HB3 GLU A 8 5.491 1.508 2.443 1.00 41.20 H new ATOM 0 HG2 GLU A 8 5.512 1.564 4.712 1.00 2.35 H new ATOM 0 HG3 GLU A 8 5.361 -0.179 4.812 1.00 2.35 H new ATOM 126 N ILE A 9 4.477 0.167 0.143 1.00 33.25 N ATOM 127 CA ILE A 9 3.701 0.641 -0.990 1.00 13.15 C ATOM 128 C ILE A 9 2.565 -0.345 -1.273 1.00 61.24 C ATOM 129 O ILE A 9 1.475 0.057 -1.674 1.00 11.12 O ATOM 130 CB ILE A 9 4.610 0.896 -2.193 1.00 74.13 C ATOM 131 CG1 ILE A 9 5.352 -0.380 -2.599 1.00 71.10 C ATOM 132 CG2 ILE A 9 5.571 2.055 -1.920 1.00 14.33 C ATOM 133 CD1 ILE A 9 4.555 -1.171 -3.638 1.00 63.13 C ATOM 0 H ILE A 9 5.469 0.027 -0.048 1.00 33.25 H new ATOM 0 HA ILE A 9 3.239 1.601 -0.761 1.00 13.15 H new ATOM 0 HB ILE A 9 3.985 1.189 -3.037 1.00 74.13 H new ATOM 0 HG12 ILE A 9 6.330 -0.122 -3.005 1.00 71.10 H new ATOM 0 HG13 ILE A 9 5.525 -1.000 -1.719 1.00 71.10 H new ATOM 0 HG21 ILE A 9 6.206 2.215 -2.792 1.00 14.33 H new ATOM 0 HG22 ILE A 9 5.000 2.961 -1.716 1.00 14.33 H new ATOM 0 HG23 ILE A 9 6.193 1.816 -1.057 1.00 14.33 H new ATOM 0 HD11 ILE A 9 5.105 -2.072 -3.909 1.00 63.13 H new ATOM 0 HD12 ILE A 9 3.587 -1.448 -3.220 1.00 63.13 H new ATOM 0 HD13 ILE A 9 4.405 -0.557 -4.526 1.00 63.13 H new ATOM 145 N ALA A 10 2.863 -1.618 -1.054 1.00 5.44 N ATOM 146 CA ALA A 10 1.880 -2.664 -1.282 1.00 74.35 C ATOM 147 C ALA A 10 0.730 -2.503 -0.286 1.00 42.32 C ATOM 148 O ALA A 10 -0.431 -2.712 -0.636 1.00 31.12 O ATOM 149 CB ALA A 10 2.558 -4.032 -1.173 1.00 73.23 C ATOM 0 H ALA A 10 3.769 -1.948 -0.722 1.00 5.44 H new ATOM 0 HA ALA A 10 1.461 -2.586 -2.285 1.00 74.35 H new ATOM 0 HB1 ALA A 10 1.822 -4.818 -1.344 1.00 73.23 H new ATOM 0 HB2 ALA A 10 3.348 -4.107 -1.920 1.00 73.23 H new ATOM 0 HB3 ALA A 10 2.987 -4.147 -0.178 1.00 73.23 H new ATOM 155 N ALA A 11 1.091 -2.132 0.932 1.00 21.23 N ATOM 156 CA ALA A 11 0.103 -1.939 1.980 1.00 54.44 C ATOM 157 C ALA A 11 -0.957 -0.948 1.500 1.00 0.41 C ATOM 158 O ALA A 11 -2.123 -1.309 1.339 1.00 24.13 O ATOM 159 CB ALA A 11 0.800 -1.473 3.260 1.00 74.51 C ATOM 0 H ALA A 11 2.055 -1.960 1.218 1.00 21.23 H new ATOM 0 HA ALA A 11 -0.403 -2.877 2.207 1.00 54.44 H new ATOM 0 HB1 ALA A 11 0.059 -1.328 4.046 1.00 74.51 H new ATOM 0 HB2 ALA A 11 1.522 -2.226 3.576 1.00 74.51 H new ATOM 0 HB3 ALA A 11 1.317 -0.532 3.071 1.00 74.51 H new ATOM 165 N LEU A 12 -0.516 0.282 1.282 1.00 35.42 N ATOM 166 CA LEU A 12 -1.413 1.329 0.823 1.00 3.32 C ATOM 167 C LEU A 12 -2.131 0.860 -0.444 1.00 31.20 C ATOM 168 O LEU A 12 -3.334 1.068 -0.593 1.00 0.43 O ATOM 169 CB LEU A 12 -0.655 2.646 0.649 1.00 63.21 C ATOM 170 CG LEU A 12 -0.400 3.448 1.926 1.00 31.12 C ATOM 171 CD1 LEU A 12 -1.663 3.525 2.786 1.00 35.30 C ATOM 172 CD2 LEU A 12 0.790 2.879 2.703 1.00 11.43 C ATOM 0 H LEU A 12 0.451 0.577 1.415 1.00 35.42 H new ATOM 0 HA LEU A 12 -2.181 1.527 1.570 1.00 3.32 H new ATOM 0 HB2 LEU A 12 0.306 2.430 0.182 1.00 63.21 H new ATOM 0 HB3 LEU A 12 -1.213 3.274 -0.045 1.00 63.21 H new ATOM 0 HG LEU A 12 -0.141 4.468 1.643 1.00 31.12 H new ATOM 0 HD11 LEU A 12 -1.455 4.101 3.688 1.00 35.30 H new ATOM 0 HD12 LEU A 12 -2.459 4.011 2.221 1.00 35.30 H new ATOM 0 HD13 LEU A 12 -1.977 2.518 3.062 1.00 35.30 H new ATOM 0 HD21 LEU A 12 0.950 3.468 3.606 1.00 11.43 H new ATOM 0 HD22 LEU A 12 0.585 1.844 2.976 1.00 11.43 H new ATOM 0 HD23 LEU A 12 1.684 2.920 2.081 1.00 11.43 H new ATOM 184 N GLU A 13 -1.362 0.236 -1.324 1.00 0.12 N ATOM 185 CA GLU A 13 -1.910 -0.265 -2.574 1.00 44.22 C ATOM 186 C GLU A 13 -3.052 -1.244 -2.298 1.00 4.52 C ATOM 187 O GLU A 13 -4.032 -1.286 -3.042 1.00 63.24 O ATOM 188 CB GLU A 13 -0.821 -0.919 -3.426 1.00 44.43 C ATOM 189 CG GLU A 13 -1.367 -1.325 -4.796 1.00 4.03 C ATOM 190 CD GLU A 13 -0.578 -2.502 -5.374 1.00 13.11 C ATOM 191 OE1 GLU A 13 -0.870 -3.642 -4.953 1.00 15.41 O ATOM 192 OE2 GLU A 13 0.298 -2.235 -6.224 1.00 44.32 O ATOM 0 H GLU A 13 -0.364 0.066 -1.197 1.00 0.12 H new ATOM 0 HA GLU A 13 -2.309 0.578 -3.138 1.00 44.22 H new ATOM 0 HB2 GLU A 13 0.011 -0.227 -3.553 1.00 44.43 H new ATOM 0 HB3 GLU A 13 -0.430 -1.797 -2.912 1.00 44.43 H new ATOM 0 HG2 GLU A 13 -2.419 -1.597 -4.706 1.00 4.03 H new ATOM 0 HG3 GLU A 13 -1.314 -0.477 -5.479 1.00 4.03 H new ATOM 199 N LYS A 14 -2.891 -2.006 -1.227 1.00 43.32 N ATOM 200 CA LYS A 14 -3.897 -2.982 -0.845 1.00 52.22 C ATOM 201 C LYS A 14 -5.148 -2.252 -0.352 1.00 50.43 C ATOM 202 O LYS A 14 -6.256 -2.778 -0.446 1.00 44.25 O ATOM 203 CB LYS A 14 -3.323 -3.973 0.170 1.00 31.44 C ATOM 204 CG LYS A 14 -2.953 -5.296 -0.503 1.00 22.10 C ATOM 205 CD LYS A 14 -2.285 -6.249 0.490 1.00 34.31 C ATOM 206 CE LYS A 14 -3.118 -7.519 0.675 1.00 32.20 C ATOM 207 NZ LYS A 14 -3.265 -7.838 2.113 1.00 32.44 N ATOM 0 H LYS A 14 -2.079 -1.967 -0.611 1.00 43.32 H new ATOM 0 HA LYS A 14 -4.195 -3.580 -1.706 1.00 52.22 H new ATOM 0 HB2 LYS A 14 -2.441 -3.543 0.644 1.00 31.44 H new ATOM 0 HB3 LYS A 14 -4.053 -4.154 0.959 1.00 31.44 H new ATOM 0 HG2 LYS A 14 -3.849 -5.762 -0.913 1.00 22.10 H new ATOM 0 HG3 LYS A 14 -2.280 -5.107 -1.340 1.00 22.10 H new ATOM 0 HD2 LYS A 14 -1.289 -6.512 0.134 1.00 34.31 H new ATOM 0 HD3 LYS A 14 -2.159 -5.749 1.450 1.00 34.31 H new ATOM 0 HE2 LYS A 14 -4.101 -7.385 0.224 1.00 32.20 H new ATOM 0 HE3 LYS A 14 -2.641 -8.352 0.159 1.00 32.20 H new ATOM 0 HZ1 LYS A 14 -3.833 -8.703 2.221 1.00 32.44 H new ATOM 0 HZ2 LYS A 14 -2.325 -7.986 2.533 1.00 32.44 H new ATOM 0 HZ3 LYS A 14 -3.740 -7.049 2.597 1.00 32.44 H new ATOM 221 N GLU A 15 -4.929 -1.051 0.162 1.00 41.30 N ATOM 222 CA GLU A 15 -6.025 -0.243 0.669 1.00 32.22 C ATOM 223 C GLU A 15 -6.795 0.395 -0.489 1.00 63.44 C ATOM 224 O GLU A 15 -8.022 0.324 -0.539 1.00 55.14 O ATOM 225 CB GLU A 15 -5.516 0.822 1.642 1.00 14.44 C ATOM 226 CG GLU A 15 -5.260 0.222 3.026 1.00 22.31 C ATOM 227 CD GLU A 15 -6.355 0.631 4.013 1.00 21.15 C ATOM 228 OE1 GLU A 15 -7.533 0.346 3.703 1.00 71.51 O ATOM 229 OE2 GLU A 15 -5.991 1.219 5.053 1.00 33.55 O ATOM 0 H GLU A 15 -4.009 -0.618 0.238 1.00 41.30 H new ATOM 0 HA GLU A 15 -6.707 -0.893 1.217 1.00 32.22 H new ATOM 0 HB2 GLU A 15 -4.596 1.262 1.257 1.00 14.44 H new ATOM 0 HB3 GLU A 15 -6.246 1.627 1.720 1.00 14.44 H new ATOM 0 HG2 GLU A 15 -5.219 -0.865 2.953 1.00 22.31 H new ATOM 0 HG3 GLU A 15 -4.290 0.554 3.396 1.00 22.31 H new ATOM 236 N ILE A 16 -6.042 1.005 -1.394 1.00 35.44 N ATOM 237 CA ILE A 16 -6.637 1.655 -2.548 1.00 10.31 C ATOM 238 C ILE A 16 -7.190 0.592 -3.499 1.00 75.24 C ATOM 239 O ILE A 16 -8.137 0.848 -4.240 1.00 12.43 O ATOM 240 CB ILE A 16 -5.634 2.605 -3.205 1.00 63.31 C ATOM 241 CG1 ILE A 16 -4.574 1.827 -3.987 1.00 64.01 C ATOM 242 CG2 ILE A 16 -5.008 3.543 -2.170 1.00 5.22 C ATOM 243 CD1 ILE A 16 -5.058 1.514 -5.405 1.00 73.21 C ATOM 0 H ILE A 16 -5.025 1.062 -1.350 1.00 35.44 H new ATOM 0 HA ILE A 16 -7.478 2.278 -2.242 1.00 10.31 H new ATOM 0 HB ILE A 16 -6.171 3.227 -3.921 1.00 63.31 H new ATOM 0 HG12 ILE A 16 -3.652 2.407 -4.033 1.00 64.01 H new ATOM 0 HG13 ILE A 16 -4.341 0.899 -3.465 1.00 64.01 H new ATOM 0 HG21 ILE A 16 -4.299 4.208 -2.663 1.00 5.22 H new ATOM 0 HG22 ILE A 16 -5.790 4.135 -1.695 1.00 5.22 H new ATOM 0 HG23 ILE A 16 -4.488 2.955 -1.413 1.00 5.22 H new ATOM 0 HD11 ILE A 16 -4.286 0.961 -5.939 1.00 73.21 H new ATOM 0 HD12 ILE A 16 -5.966 0.913 -5.355 1.00 73.21 H new ATOM 0 HD13 ILE A 16 -5.267 2.445 -5.932 1.00 73.21 H new ATOM 255 N ALA A 17 -6.575 -0.581 -3.446 1.00 22.44 N ATOM 256 CA ALA A 17 -6.993 -1.684 -4.293 1.00 52.24 C ATOM 257 C ALA A 17 -8.445 -2.046 -3.972 1.00 73.42 C ATOM 258 O ALA A 17 -9.190 -2.478 -4.851 1.00 24.42 O ATOM 259 CB ALA A 17 -6.041 -2.866 -4.098 1.00 53.32 C ATOM 0 H ALA A 17 -5.790 -0.791 -2.829 1.00 22.44 H new ATOM 0 HA ALA A 17 -6.949 -1.399 -5.344 1.00 52.24 H new ATOM 0 HB1 ALA A 17 -6.354 -3.694 -4.734 1.00 53.32 H new ATOM 0 HB2 ALA A 17 -5.028 -2.566 -4.366 1.00 53.32 H new ATOM 0 HB3 ALA A 17 -6.061 -3.181 -3.055 1.00 53.32 H new ATOM 265 N ALA A 18 -8.803 -1.856 -2.711 1.00 32.30 N ATOM 266 CA ALA A 18 -10.153 -2.156 -2.263 1.00 51.13 C ATOM 267 C ALA A 18 -11.112 -1.091 -2.797 1.00 50.12 C ATOM 268 O ALA A 18 -12.287 -1.369 -3.029 1.00 12.42 O ATOM 269 CB ALA A 18 -10.175 -2.249 -0.736 1.00 0.22 C ATOM 0 H ALA A 18 -8.182 -1.498 -1.985 1.00 32.30 H new ATOM 0 HA ALA A 18 -10.482 -3.119 -2.653 1.00 51.13 H new ATOM 0 HB1 ALA A 18 -11.187 -2.474 -0.400 1.00 0.22 H new ATOM 0 HB2 ALA A 18 -9.500 -3.040 -0.410 1.00 0.22 H new ATOM 0 HB3 ALA A 18 -9.854 -1.299 -0.309 1.00 0.22 H new ATOM 275 N LEU A 19 -10.575 0.107 -2.977 1.00 71.24 N ATOM 276 CA LEU A 19 -11.368 1.216 -3.479 1.00 51.34 C ATOM 277 C LEU A 19 -11.767 0.935 -4.930 1.00 31.03 C ATOM 278 O LEU A 19 -12.953 0.895 -5.255 1.00 71.12 O ATOM 279 CB LEU A 19 -10.621 2.537 -3.292 1.00 61.32 C ATOM 280 CG LEU A 19 -11.071 3.695 -4.186 1.00 71.54 C ATOM 281 CD1 LEU A 19 -12.344 4.344 -3.642 1.00 2.44 C ATOM 282 CD2 LEU A 19 -9.943 4.712 -4.374 1.00 4.34 C ATOM 0 H LEU A 19 -9.599 0.334 -2.784 1.00 71.24 H new ATOM 0 HA LEU A 19 -12.290 1.315 -2.907 1.00 51.34 H new ATOM 0 HB2 LEU A 19 -10.724 2.846 -2.252 1.00 61.32 H new ATOM 0 HB3 LEU A 19 -9.560 2.360 -3.468 1.00 61.32 H new ATOM 0 HG LEU A 19 -11.310 3.294 -5.171 1.00 71.54 H new ATOM 0 HD11 LEU A 19 -12.642 5.164 -4.296 1.00 2.44 H new ATOM 0 HD12 LEU A 19 -13.142 3.603 -3.602 1.00 2.44 H new ATOM 0 HD13 LEU A 19 -12.156 4.729 -2.640 1.00 2.44 H new ATOM 0 HD21 LEU A 19 -10.289 5.525 -5.013 1.00 4.34 H new ATOM 0 HD22 LEU A 19 -9.649 5.113 -3.404 1.00 4.34 H new ATOM 0 HD23 LEU A 19 -9.087 4.224 -4.839 1.00 4.34 H new ATOM 294 N GLU A 20 -10.754 0.749 -5.763 1.00 34.20 N ATOM 295 CA GLU A 20 -10.984 0.473 -7.171 1.00 70.54 C ATOM 296 C GLU A 20 -11.941 -0.709 -7.331 1.00 51.01 C ATOM 297 O GLU A 20 -12.981 -0.588 -7.976 1.00 43.24 O ATOM 298 CB GLU A 20 -9.665 0.214 -7.902 1.00 75.10 C ATOM 299 CG GLU A 20 -9.787 0.548 -9.389 1.00 44.02 C ATOM 300 CD GLU A 20 -9.718 2.059 -9.620 1.00 32.21 C ATOM 301 OE1 GLU A 20 -10.787 2.699 -9.514 1.00 51.21 O ATOM 302 OE2 GLU A 20 -8.598 2.541 -9.896 1.00 11.31 O ATOM 0 H GLU A 20 -9.772 0.784 -5.490 1.00 34.20 H new ATOM 0 HA GLU A 20 -11.445 1.352 -7.623 1.00 70.54 H new ATOM 0 HB2 GLU A 20 -8.873 0.815 -7.455 1.00 75.10 H new ATOM 0 HB3 GLU A 20 -9.378 -0.831 -7.783 1.00 75.10 H new ATOM 0 HG2 GLU A 20 -8.988 0.055 -9.943 1.00 44.02 H new ATOM 0 HG3 GLU A 20 -10.729 0.160 -9.776 1.00 44.02 H new ATOM 309 N LYS A 21 -11.556 -1.827 -6.733 1.00 31.10 N ATOM 310 CA LYS A 21 -12.366 -3.031 -6.801 1.00 12.05 C ATOM 311 C LYS A 21 -12.533 -3.608 -5.394 1.00 11.23 C ATOM 312 O LYS A 21 -11.651 -4.306 -4.896 1.00 5.51 O ATOM 313 CB LYS A 21 -11.773 -4.020 -7.806 1.00 75.13 C ATOM 314 CG LYS A 21 -12.454 -3.892 -9.169 1.00 21.10 C ATOM 315 CD LYS A 21 -11.429 -3.609 -10.269 1.00 25.31 C ATOM 316 CE LYS A 21 -10.840 -4.909 -10.818 1.00 55.41 C ATOM 317 NZ LYS A 21 -10.460 -4.747 -12.239 1.00 55.53 N ATOM 0 H LYS A 21 -10.693 -1.924 -6.199 1.00 31.10 H new ATOM 0 HA LYS A 21 -13.365 -2.798 -7.171 1.00 12.05 H new ATOM 0 HB2 LYS A 21 -10.703 -3.839 -7.912 1.00 75.13 H new ATOM 0 HB3 LYS A 21 -11.889 -5.037 -7.432 1.00 75.13 H new ATOM 0 HG2 LYS A 21 -12.994 -4.811 -9.398 1.00 21.10 H new ATOM 0 HG3 LYS A 21 -13.190 -3.089 -9.138 1.00 21.10 H new ATOM 0 HD2 LYS A 21 -11.902 -3.051 -11.077 1.00 25.31 H new ATOM 0 HD3 LYS A 21 -10.630 -2.982 -9.874 1.00 25.31 H new ATOM 0 HE2 LYS A 21 -9.966 -5.195 -10.232 1.00 55.41 H new ATOM 0 HE3 LYS A 21 -11.567 -5.715 -10.720 1.00 55.41 H new ATOM 0 HZ1 LYS A 21 -10.062 -5.639 -12.596 1.00 55.53 H new ATOM 0 HZ2 LYS A 21 -11.301 -4.496 -12.797 1.00 55.53 H new ATOM 0 HZ3 LYS A 21 -9.750 -3.992 -12.325 1.00 55.53 H new ATOM 332 N LYS B 1 15.174 4.009 -5.002 1.00 32.34 N ATOM 333 CA LYS B 1 15.597 5.070 -4.103 1.00 32.41 C ATOM 334 C LYS B 1 14.571 5.220 -2.978 1.00 12.01 C ATOM 335 O LYS B 1 13.385 5.419 -3.237 1.00 15.31 O ATOM 336 CB LYS B 1 15.848 6.363 -4.882 1.00 21.21 C ATOM 337 CG LYS B 1 17.282 6.856 -4.679 1.00 70.32 C ATOM 338 CD LYS B 1 18.152 6.526 -5.893 1.00 20.00 C ATOM 339 CE LYS B 1 19.259 7.567 -6.074 1.00 11.03 C ATOM 340 NZ LYS B 1 20.043 7.283 -7.296 1.00 30.42 N ATOM 0 H1 LYS B 1 15.870 3.905 -5.768 1.00 32.34 H new ATOM 0 H2 LYS B 1 15.103 3.115 -4.475 1.00 32.34 H new ATOM 0 H3 LYS B 1 14.246 4.247 -5.407 1.00 32.34 H new ATOM 0 HA LYS B 1 16.548 4.816 -3.635 1.00 32.41 H new ATOM 0 HB2 LYS B 1 15.665 6.194 -5.943 1.00 21.21 H new ATOM 0 HB3 LYS B 1 15.146 7.130 -4.556 1.00 21.21 H new ATOM 0 HG2 LYS B 1 17.280 7.933 -4.511 1.00 70.32 H new ATOM 0 HG3 LYS B 1 17.706 6.395 -3.787 1.00 70.32 H new ATOM 0 HD2 LYS B 1 18.594 5.537 -5.770 1.00 20.00 H new ATOM 0 HD3 LYS B 1 17.533 6.489 -6.789 1.00 20.00 H new ATOM 0 HE2 LYS B 1 18.822 8.564 -6.139 1.00 11.03 H new ATOM 0 HE3 LYS B 1 19.916 7.563 -5.204 1.00 11.03 H new ATOM 0 HZ1 LYS B 1 20.790 7.999 -7.404 1.00 30.42 H new ATOM 0 HZ2 LYS B 1 20.475 6.340 -7.220 1.00 30.42 H new ATOM 0 HZ3 LYS B 1 19.416 7.310 -8.125 1.00 30.42 H new ATOM 354 N ILE B 2 15.064 5.117 -1.753 1.00 65.42 N ATOM 355 CA ILE B 2 14.205 5.239 -0.587 1.00 71.34 C ATOM 356 C ILE B 2 13.406 6.539 -0.681 1.00 3.44 C ATOM 357 O ILE B 2 12.237 6.582 -0.301 1.00 13.32 O ATOM 358 CB ILE B 2 15.025 5.113 0.699 1.00 42.44 C ATOM 359 CG1 ILE B 2 16.327 5.910 0.598 1.00 12.41 C ATOM 360 CG2 ILE B 2 15.278 3.644 1.046 1.00 20.14 C ATOM 361 CD1 ILE B 2 16.663 6.580 1.932 1.00 33.34 C ATOM 0 H ILE B 2 16.048 4.950 -1.542 1.00 65.42 H new ATOM 0 HA ILE B 2 13.484 4.422 -0.559 1.00 71.34 H new ATOM 0 HB ILE B 2 14.447 5.542 1.517 1.00 42.44 H new ATOM 0 HG12 ILE B 2 17.141 5.248 0.304 1.00 12.41 H new ATOM 0 HG13 ILE B 2 16.235 6.667 -0.181 1.00 12.41 H new ATOM 0 HG21 ILE B 2 15.863 3.582 1.964 1.00 20.14 H new ATOM 0 HG22 ILE B 2 14.325 3.134 1.188 1.00 20.14 H new ATOM 0 HG23 ILE B 2 15.827 3.168 0.234 1.00 20.14 H new ATOM 0 HD11 ILE B 2 17.593 7.140 1.834 1.00 33.34 H new ATOM 0 HD12 ILE B 2 15.858 7.260 2.211 1.00 33.34 H new ATOM 0 HD13 ILE B 2 16.778 5.818 2.703 1.00 33.34 H new ATOM 373 N ALA B 3 14.067 7.567 -1.191 1.00 21.32 N ATOM 374 CA ALA B 3 13.432 8.867 -1.340 1.00 53.45 C ATOM 375 C ALA B 3 12.253 8.744 -2.307 1.00 0.05 C ATOM 376 O ALA B 3 11.273 9.479 -2.192 1.00 33.11 O ATOM 377 CB ALA B 3 14.468 9.890 -1.809 1.00 5.42 C ATOM 0 H ALA B 3 15.036 7.527 -1.507 1.00 21.32 H new ATOM 0 HA ALA B 3 13.040 9.216 -0.385 1.00 53.45 H new ATOM 0 HB1 ALA B 3 13.992 10.864 -1.921 1.00 5.42 H new ATOM 0 HB2 ALA B 3 15.269 9.960 -1.074 1.00 5.42 H new ATOM 0 HB3 ALA B 3 14.881 9.576 -2.767 1.00 5.42 H new ATOM 383 N ALA B 4 12.387 7.812 -3.238 1.00 1.51 N ATOM 384 CA ALA B 4 11.345 7.586 -4.225 1.00 53.34 C ATOM 385 C ALA B 4 10.160 6.886 -3.556 1.00 11.54 C ATOM 386 O ALA B 4 9.016 7.054 -3.979 1.00 73.44 O ATOM 387 CB ALA B 4 11.915 6.778 -5.393 1.00 10.31 C ATOM 0 H ALA B 4 13.201 7.204 -3.330 1.00 1.51 H new ATOM 0 HA ALA B 4 10.985 8.533 -4.628 1.00 53.34 H new ATOM 0 HB1 ALA B 4 11.134 6.608 -6.134 1.00 10.31 H new ATOM 0 HB2 ALA B 4 12.736 7.330 -5.851 1.00 10.31 H new ATOM 0 HB3 ALA B 4 12.283 5.819 -5.027 1.00 10.31 H new ATOM 393 N LEU B 5 10.472 6.117 -2.524 1.00 52.53 N ATOM 394 CA LEU B 5 9.447 5.392 -1.793 1.00 60.44 C ATOM 395 C LEU B 5 8.584 6.385 -1.013 1.00 11.44 C ATOM 396 O LEU B 5 7.389 6.160 -0.824 1.00 64.22 O ATOM 397 CB LEU B 5 10.079 4.307 -0.918 1.00 65.14 C ATOM 398 CG LEU B 5 10.129 4.600 0.583 1.00 2.33 C ATOM 399 CD1 LEU B 5 8.848 4.131 1.276 1.00 32.32 C ATOM 400 CD2 LEU B 5 11.381 3.993 1.219 1.00 74.10 C ATOM 0 H LEU B 5 11.421 5.980 -2.176 1.00 52.53 H new ATOM 0 HA LEU B 5 8.786 4.868 -2.483 1.00 60.44 H new ATOM 0 HB2 LEU B 5 9.527 3.379 -1.069 1.00 65.14 H new ATOM 0 HB3 LEU B 5 11.096 4.133 -1.268 1.00 65.14 H new ATOM 0 HG LEU B 5 10.191 5.680 0.719 1.00 2.33 H new ATOM 0 HD11 LEU B 5 8.909 4.351 2.342 1.00 32.32 H new ATOM 0 HD12 LEU B 5 7.991 4.650 0.847 1.00 32.32 H new ATOM 0 HD13 LEU B 5 8.730 3.057 1.134 1.00 32.32 H new ATOM 0 HD21 LEU B 5 11.392 4.216 2.286 1.00 74.10 H new ATOM 0 HD22 LEU B 5 11.375 2.913 1.074 1.00 74.10 H new ATOM 0 HD23 LEU B 5 12.269 4.417 0.751 1.00 74.10 H new ATOM 412 N LYS B 6 9.222 7.463 -0.582 1.00 31.13 N ATOM 413 CA LYS B 6 8.527 8.492 0.173 1.00 32.24 C ATOM 414 C LYS B 6 7.452 9.128 -0.709 1.00 42.51 C ATOM 415 O LYS B 6 6.372 9.472 -0.229 1.00 50.45 O ATOM 416 CB LYS B 6 9.524 9.498 0.750 1.00 23.53 C ATOM 417 CG LYS B 6 9.194 9.824 2.209 1.00 65.04 C ATOM 418 CD LYS B 6 10.466 10.119 3.006 1.00 53.13 C ATOM 419 CE LYS B 6 10.209 10.006 4.510 1.00 23.33 C ATOM 420 NZ LYS B 6 11.118 10.902 5.260 1.00 2.30 N ATOM 0 H LYS B 6 10.213 7.646 -0.741 1.00 31.13 H new ATOM 0 HA LYS B 6 8.017 8.055 1.032 1.00 32.24 H new ATOM 0 HB2 LYS B 6 10.534 9.093 0.684 1.00 23.53 H new ATOM 0 HB3 LYS B 6 9.508 10.412 0.157 1.00 23.53 H new ATOM 0 HG2 LYS B 6 8.526 10.685 2.251 1.00 65.04 H new ATOM 0 HG3 LYS B 6 8.663 8.986 2.661 1.00 65.04 H new ATOM 0 HD2 LYS B 6 11.252 9.422 2.714 1.00 53.13 H new ATOM 0 HD3 LYS B 6 10.824 11.121 2.769 1.00 53.13 H new ATOM 0 HE2 LYS B 6 9.173 10.264 4.728 1.00 23.33 H new ATOM 0 HE3 LYS B 6 10.356 8.976 4.834 1.00 23.33 H new ATOM 0 HZ1 LYS B 6 10.930 10.813 6.279 1.00 2.30 H new ATOM 0 HZ2 LYS B 6 12.105 10.637 5.065 1.00 2.30 H new ATOM 0 HZ3 LYS B 6 10.958 11.886 4.963 1.00 2.30 H new ATOM 434 N GLU B 7 7.783 9.265 -1.985 1.00 11.11 N ATOM 435 CA GLU B 7 6.859 9.854 -2.939 1.00 53.33 C ATOM 436 C GLU B 7 5.799 8.830 -3.351 1.00 44.32 C ATOM 437 O GLU B 7 4.659 9.193 -3.637 1.00 1.03 O ATOM 438 CB GLU B 7 7.604 10.394 -4.162 1.00 34.04 C ATOM 439 CG GLU B 7 7.684 11.922 -4.123 1.00 53.32 C ATOM 440 CD GLU B 7 9.093 12.405 -4.468 1.00 44.13 C ATOM 441 OE1 GLU B 7 9.580 12.012 -5.551 1.00 13.22 O ATOM 442 OE2 GLU B 7 9.653 13.159 -3.642 1.00 52.31 O ATOM 0 H GLU B 7 8.679 8.978 -2.380 1.00 11.11 H new ATOM 0 HA GLU B 7 6.358 10.695 -2.459 1.00 53.33 H new ATOM 0 HB2 GLU B 7 8.609 9.974 -4.195 1.00 34.04 H new ATOM 0 HB3 GLU B 7 7.096 10.076 -5.072 1.00 34.04 H new ATOM 0 HG2 GLU B 7 6.968 12.345 -4.827 1.00 53.32 H new ATOM 0 HG3 GLU B 7 7.406 12.279 -3.132 1.00 53.32 H new ATOM 449 N LYS B 8 6.213 7.572 -3.370 1.00 51.52 N ATOM 450 CA LYS B 8 5.313 6.494 -3.743 1.00 55.40 C ATOM 451 C LYS B 8 4.217 6.360 -2.683 1.00 40.53 C ATOM 452 O LYS B 8 3.030 6.407 -3.003 1.00 4.22 O ATOM 453 CB LYS B 8 6.095 5.202 -3.985 1.00 54.11 C ATOM 454 CG LYS B 8 6.544 5.097 -5.444 1.00 54.25 C ATOM 455 CD LYS B 8 7.595 3.998 -5.616 1.00 64.05 C ATOM 456 CE LYS B 8 8.180 4.017 -7.029 1.00 43.34 C ATOM 457 NZ LYS B 8 9.659 4.020 -6.978 1.00 44.14 N ATOM 0 H LYS B 8 7.160 7.275 -3.133 1.00 51.52 H new ATOM 0 HA LYS B 8 4.818 6.721 -4.687 1.00 55.40 H new ATOM 0 HB2 LYS B 8 6.966 5.172 -3.330 1.00 54.11 H new ATOM 0 HB3 LYS B 8 5.474 4.344 -3.729 1.00 54.11 H new ATOM 0 HG2 LYS B 8 5.684 4.885 -6.079 1.00 54.25 H new ATOM 0 HG3 LYS B 8 6.954 6.052 -5.772 1.00 54.25 H new ATOM 0 HD2 LYS B 8 8.393 4.135 -4.886 1.00 64.05 H new ATOM 0 HD3 LYS B 8 7.145 3.025 -5.418 1.00 64.05 H new ATOM 0 HE2 LYS B 8 7.831 3.147 -7.585 1.00 43.34 H new ATOM 0 HE3 LYS B 8 7.827 4.899 -7.563 1.00 43.34 H new ATOM 0 HZ1 LYS B 8 10.039 4.169 -7.934 1.00 44.14 H new ATOM 0 HZ2 LYS B 8 9.983 4.786 -6.353 1.00 44.14 H new ATOM 0 HZ3 LYS B 8 9.996 3.107 -6.610 1.00 44.14 H new ATOM 471 N ILE B 9 4.655 6.195 -1.443 1.00 4.51 N ATOM 472 CA ILE B 9 3.726 6.055 -0.335 1.00 13.31 C ATOM 473 C ILE B 9 2.774 7.252 -0.318 1.00 32.54 C ATOM 474 O ILE B 9 1.567 7.088 -0.151 1.00 10.40 O ATOM 475 CB ILE B 9 4.486 5.853 0.978 1.00 13.41 C ATOM 476 CG1 ILE B 9 5.446 7.015 1.239 1.00 35.23 C ATOM 477 CG2 ILE B 9 5.202 4.501 0.994 1.00 51.12 C ATOM 478 CD1 ILE B 9 4.757 8.129 2.030 1.00 54.05 C ATOM 0 H ILE B 9 5.640 6.155 -1.182 1.00 4.51 H new ATOM 0 HA ILE B 9 3.113 5.163 -0.462 1.00 13.31 H new ATOM 0 HB ILE B 9 3.764 5.843 1.794 1.00 13.41 H new ATOM 0 HG12 ILE B 9 6.315 6.656 1.791 1.00 35.23 H new ATOM 0 HG13 ILE B 9 5.811 7.410 0.291 1.00 35.23 H new ATOM 0 HG21 ILE B 9 5.734 4.382 1.938 1.00 51.12 H new ATOM 0 HG22 ILE B 9 4.470 3.700 0.887 1.00 51.12 H new ATOM 0 HG23 ILE B 9 5.912 4.456 0.169 1.00 51.12 H new ATOM 0 HD11 ILE B 9 5.462 8.943 2.202 1.00 54.05 H new ATOM 0 HD12 ILE B 9 3.903 8.502 1.465 1.00 54.05 H new ATOM 0 HD13 ILE B 9 4.415 7.737 2.988 1.00 54.05 H new ATOM 490 N ALA B 10 3.354 8.431 -0.491 1.00 51.04 N ATOM 491 CA ALA B 10 2.573 9.655 -0.497 1.00 22.44 C ATOM 492 C ALA B 10 1.549 9.597 -1.633 1.00 70.44 C ATOM 493 O ALA B 10 0.492 10.221 -1.553 1.00 64.44 O ATOM 494 CB ALA B 10 3.510 10.859 -0.619 1.00 41.04 C ATOM 0 H ALA B 10 4.356 8.564 -0.628 1.00 51.04 H new ATOM 0 HA ALA B 10 2.023 9.763 0.438 1.00 22.44 H new ATOM 0 HB1 ALA B 10 2.923 11.778 -0.623 1.00 41.04 H new ATOM 0 HB2 ALA B 10 4.198 10.872 0.226 1.00 41.04 H new ATOM 0 HB3 ALA B 10 4.077 10.786 -1.547 1.00 41.04 H new ATOM 500 N ALA B 11 1.898 8.841 -2.663 1.00 63.43 N ATOM 501 CA ALA B 11 1.024 8.693 -3.813 1.00 12.14 C ATOM 502 C ALA B 11 -0.191 7.850 -3.419 1.00 51.12 C ATOM 503 O ALA B 11 -1.331 8.261 -3.628 1.00 55.12 O ATOM 504 CB ALA B 11 1.807 8.080 -4.976 1.00 73.21 C ATOM 0 H ALA B 11 2.775 8.324 -2.725 1.00 63.43 H new ATOM 0 HA ALA B 11 0.658 9.665 -4.144 1.00 12.14 H new ATOM 0 HB1 ALA B 11 1.150 7.969 -5.839 1.00 73.21 H new ATOM 0 HB2 ALA B 11 2.641 8.731 -5.236 1.00 73.21 H new ATOM 0 HB3 ALA B 11 2.188 7.102 -4.682 1.00 73.21 H new ATOM 510 N LEU B 12 0.095 6.685 -2.856 1.00 12.20 N ATOM 511 CA LEU B 12 -0.959 5.780 -2.431 1.00 22.05 C ATOM 512 C LEU B 12 -1.766 6.436 -1.308 1.00 10.32 C ATOM 513 O LEU B 12 -2.958 6.169 -1.158 1.00 65.03 O ATOM 514 CB LEU B 12 -0.375 4.417 -2.053 1.00 20.03 C ATOM 515 CG LEU B 12 0.718 3.877 -2.976 1.00 0.50 C ATOM 516 CD1 LEU B 12 1.967 3.493 -2.181 1.00 1.10 C ATOM 517 CD2 LEU B 12 0.197 2.712 -3.821 1.00 4.42 C ATOM 0 H LEU B 12 1.042 6.347 -2.684 1.00 12.20 H new ATOM 0 HA LEU B 12 -1.650 5.588 -3.252 1.00 22.05 H new ATOM 0 HB2 LEU B 12 0.030 4.485 -1.043 1.00 20.03 H new ATOM 0 HB3 LEU B 12 -1.188 3.692 -2.022 1.00 20.03 H new ATOM 0 HG LEU B 12 1.006 4.671 -3.665 1.00 0.50 H new ATOM 0 HD11 LEU B 12 2.729 3.112 -2.861 1.00 1.10 H new ATOM 0 HD12 LEU B 12 2.351 4.370 -1.661 1.00 1.10 H new ATOM 0 HD13 LEU B 12 1.712 2.722 -1.453 1.00 1.10 H new ATOM 0 HD21 LEU B 12 0.994 2.347 -4.468 1.00 4.42 H new ATOM 0 HD22 LEU B 12 -0.135 1.907 -3.165 1.00 4.42 H new ATOM 0 HD23 LEU B 12 -0.640 3.051 -4.432 1.00 4.42 H new ATOM 529 N LYS B 13 -1.085 7.281 -0.549 1.00 72.42 N ATOM 530 CA LYS B 13 -1.724 7.977 0.556 1.00 44.34 C ATOM 531 C LYS B 13 -2.675 9.039 0.002 1.00 51.33 C ATOM 532 O LYS B 13 -3.731 9.293 0.579 1.00 23.20 O ATOM 533 CB LYS B 13 -0.672 8.534 1.518 1.00 3.53 C ATOM 534 CG LYS B 13 -0.401 7.554 2.662 1.00 44.51 C ATOM 535 CD LYS B 13 0.953 7.837 3.317 1.00 45.23 C ATOM 536 CE LYS B 13 1.512 6.579 3.984 1.00 22.15 C ATOM 537 NZ LYS B 13 1.855 6.853 5.397 1.00 53.22 N ATOM 0 H LYS B 13 -0.097 7.500 -0.677 1.00 72.42 H new ATOM 0 HA LYS B 13 -2.327 7.286 1.145 1.00 44.34 H new ATOM 0 HB2 LYS B 13 0.253 8.731 0.976 1.00 3.53 H new ATOM 0 HB3 LYS B 13 -1.013 9.487 1.924 1.00 3.53 H new ATOM 0 HG2 LYS B 13 -1.193 7.631 3.407 1.00 44.51 H new ATOM 0 HG3 LYS B 13 -0.419 6.532 2.282 1.00 44.51 H new ATOM 0 HD2 LYS B 13 1.656 8.198 2.566 1.00 45.23 H new ATOM 0 HD3 LYS B 13 0.844 8.628 4.058 1.00 45.23 H new ATOM 0 HE2 LYS B 13 0.778 5.775 3.931 1.00 22.15 H new ATOM 0 HE3 LYS B 13 2.398 6.238 3.448 1.00 22.15 H new ATOM 0 HZ1 LYS B 13 2.233 5.989 5.836 1.00 53.22 H new ATOM 0 HZ2 LYS B 13 2.571 7.606 5.441 1.00 53.22 H new ATOM 0 HZ3 LYS B 13 1.002 7.157 5.909 1.00 53.22 H new ATOM 551 N GLU B 14 -2.266 9.631 -1.111 1.00 11.20 N ATOM 552 CA GLU B 14 -3.069 10.659 -1.751 1.00 34.41 C ATOM 553 C GLU B 14 -4.295 10.037 -2.420 1.00 55.43 C ATOM 554 O GLU B 14 -5.340 10.677 -2.529 1.00 62.02 O ATOM 555 CB GLU B 14 -2.239 11.455 -2.759 1.00 63.55 C ATOM 556 CG GLU B 14 -1.918 12.852 -2.224 1.00 63.43 C ATOM 557 CD GLU B 14 -0.625 13.391 -2.841 1.00 1.14 C ATOM 558 OE1 GLU B 14 0.415 12.725 -2.652 1.00 24.23 O ATOM 559 OE2 GLU B 14 -0.708 14.459 -3.487 1.00 72.05 O ATOM 0 H GLU B 14 -1.389 9.418 -1.586 1.00 11.20 H new ATOM 0 HA GLU B 14 -3.412 11.353 -0.984 1.00 34.41 H new ATOM 0 HB2 GLU B 14 -1.313 10.922 -2.974 1.00 63.55 H new ATOM 0 HB3 GLU B 14 -2.784 11.538 -3.699 1.00 63.55 H new ATOM 0 HG2 GLU B 14 -2.742 13.529 -2.448 1.00 63.43 H new ATOM 0 HG3 GLU B 14 -1.820 12.816 -1.139 1.00 63.43 H new ATOM 566 N LYS B 15 -4.129 8.794 -2.849 1.00 45.21 N ATOM 567 CA LYS B 15 -5.209 8.078 -3.506 1.00 3.11 C ATOM 568 C LYS B 15 -6.207 7.593 -2.452 1.00 74.15 C ATOM 569 O LYS B 15 -7.399 7.881 -2.541 1.00 40.31 O ATOM 570 CB LYS B 15 -4.652 6.959 -4.388 1.00 72.30 C ATOM 571 CG LYS B 15 -4.906 7.249 -5.868 1.00 34.11 C ATOM 572 CD LYS B 15 -3.710 6.825 -6.723 1.00 72.42 C ATOM 573 CE LYS B 15 -3.802 7.422 -8.128 1.00 41.43 C ATOM 574 NZ LYS B 15 -3.757 6.351 -9.150 1.00 14.40 N ATOM 0 H LYS B 15 -3.262 8.265 -2.754 1.00 45.21 H new ATOM 0 HA LYS B 15 -5.752 8.741 -4.179 1.00 3.11 H new ATOM 0 HB2 LYS B 15 -3.581 6.852 -4.213 1.00 72.30 H new ATOM 0 HB3 LYS B 15 -5.116 6.011 -4.115 1.00 72.30 H new ATOM 0 HG2 LYS B 15 -5.800 6.719 -6.198 1.00 34.11 H new ATOM 0 HG3 LYS B 15 -5.097 8.313 -6.006 1.00 34.11 H new ATOM 0 HD2 LYS B 15 -2.785 7.149 -6.246 1.00 72.42 H new ATOM 0 HD3 LYS B 15 -3.672 5.738 -6.788 1.00 72.42 H new ATOM 0 HE2 LYS B 15 -4.727 7.990 -8.228 1.00 41.43 H new ATOM 0 HE3 LYS B 15 -2.980 8.120 -8.288 1.00 41.43 H new ATOM 0 HZ1 LYS B 15 -3.821 6.773 -10.098 1.00 14.40 H new ATOM 0 HZ2 LYS B 15 -2.863 5.826 -9.064 1.00 14.40 H new ATOM 0 HZ3 LYS B 15 -4.556 5.700 -9.007 1.00 14.40 H new ATOM 588 N ILE B 16 -5.682 6.864 -1.478 1.00 33.21 N ATOM 589 CA ILE B 16 -6.511 6.336 -0.408 1.00 55.10 C ATOM 590 C ILE B 16 -7.236 7.490 0.287 1.00 63.42 C ATOM 591 O ILE B 16 -8.370 7.334 0.736 1.00 32.34 O ATOM 592 CB ILE B 16 -5.677 5.473 0.541 1.00 63.31 C ATOM 593 CG1 ILE B 16 -6.477 4.265 1.031 1.00 12.21 C ATOM 594 CG2 ILE B 16 -5.128 6.307 1.701 1.00 50.01 C ATOM 595 CD1 ILE B 16 -7.821 4.701 1.619 1.00 13.00 C ATOM 0 H ILE B 16 -4.693 6.627 -1.408 1.00 33.21 H new ATOM 0 HA ILE B 16 -7.278 5.675 -0.812 1.00 55.10 H new ATOM 0 HB ILE B 16 -4.820 5.088 -0.012 1.00 63.31 H new ATOM 0 HG12 ILE B 16 -6.644 3.575 0.204 1.00 12.21 H new ATOM 0 HG13 ILE B 16 -5.904 3.726 1.785 1.00 12.21 H new ATOM 0 HG21 ILE B 16 -4.539 5.670 2.361 1.00 50.01 H new ATOM 0 HG22 ILE B 16 -4.497 7.105 1.309 1.00 50.01 H new ATOM 0 HG23 ILE B 16 -5.956 6.741 2.261 1.00 50.01 H new ATOM 0 HD11 ILE B 16 -8.371 3.824 1.960 1.00 13.00 H new ATOM 0 HD12 ILE B 16 -7.649 5.372 2.461 1.00 13.00 H new ATOM 0 HD13 ILE B 16 -8.402 5.219 0.855 1.00 13.00 H new ATOM 607 N ALA B 17 -6.551 8.622 0.353 1.00 30.52 N ATOM 608 CA ALA B 17 -7.115 9.802 0.986 1.00 22.54 C ATOM 609 C ALA B 17 -8.468 10.120 0.347 1.00 23.32 C ATOM 610 O ALA B 17 -9.376 10.607 1.019 1.00 5.42 O ATOM 611 CB ALA B 17 -6.127 10.965 0.871 1.00 44.11 C ATOM 0 H ALA B 17 -5.611 8.747 -0.021 1.00 30.52 H new ATOM 0 HA ALA B 17 -7.286 9.624 2.048 1.00 22.54 H new ATOM 0 HB1 ALA B 17 -6.550 11.850 1.346 1.00 44.11 H new ATOM 0 HB2 ALA B 17 -5.193 10.699 1.366 1.00 44.11 H new ATOM 0 HB3 ALA B 17 -5.933 11.175 -0.181 1.00 44.11 H new ATOM 617 N ALA B 18 -8.559 9.834 -0.943 1.00 62.03 N ATOM 618 CA ALA B 18 -9.786 10.083 -1.680 1.00 23.31 C ATOM 619 C ALA B 18 -10.885 9.153 -1.162 1.00 42.35 C ATOM 620 O ALA B 18 -11.992 9.600 -0.867 1.00 53.14 O ATOM 621 CB ALA B 18 -9.527 9.904 -3.178 1.00 23.53 C ATOM 0 H ALA B 18 -7.803 9.432 -1.497 1.00 62.03 H new ATOM 0 HA ALA B 18 -10.124 11.108 -1.528 1.00 23.31 H new ATOM 0 HB1 ALA B 18 -10.447 10.091 -3.731 1.00 23.53 H new ATOM 0 HB2 ALA B 18 -8.760 10.608 -3.501 1.00 23.53 H new ATOM 0 HB3 ALA B 18 -9.189 8.886 -3.370 1.00 23.53 H new ATOM 627 N LEU B 19 -10.541 7.877 -1.069 1.00 41.44 N ATOM 628 CA LEU B 19 -11.484 6.880 -0.593 1.00 1.22 C ATOM 629 C LEU B 19 -11.948 7.256 0.816 1.00 43.22 C ATOM 630 O LEU B 19 -13.138 7.189 1.120 1.00 44.51 O ATOM 631 CB LEU B 19 -10.877 5.479 -0.688 1.00 3.03 C ATOM 632 CG LEU B 19 -11.370 4.463 0.343 1.00 14.14 C ATOM 633 CD1 LEU B 19 -12.852 4.143 0.133 1.00 33.32 C ATOM 634 CD2 LEU B 19 -10.505 3.202 0.330 1.00 43.54 C ATOM 0 H LEU B 19 -9.622 7.511 -1.315 1.00 41.44 H new ATOM 0 HA LEU B 19 -12.371 6.861 -1.227 1.00 1.22 H new ATOM 0 HB2 LEU B 19 -11.079 5.084 -1.684 1.00 3.03 H new ATOM 0 HB3 LEU B 19 -9.795 5.567 -0.594 1.00 3.03 H new ATOM 0 HG LEU B 19 -11.273 4.909 1.333 1.00 14.14 H new ATOM 0 HD11 LEU B 19 -13.177 3.418 0.879 1.00 33.32 H new ATOM 0 HD12 LEU B 19 -13.439 5.056 0.234 1.00 33.32 H new ATOM 0 HD13 LEU B 19 -12.997 3.727 -0.864 1.00 33.32 H new ATOM 0 HD21 LEU B 19 -10.878 2.497 1.073 1.00 43.54 H new ATOM 0 HD22 LEU B 19 -10.545 2.743 -0.658 1.00 43.54 H new ATOM 0 HD23 LEU B 19 -9.474 3.466 0.566 1.00 43.54 H new ATOM 646 N LYS B 20 -10.984 7.641 1.638 1.00 0.44 N ATOM 647 CA LYS B 20 -11.278 8.028 3.008 1.00 55.32 C ATOM 648 C LYS B 20 -12.349 9.121 3.006 1.00 74.25 C ATOM 649 O LYS B 20 -13.289 9.075 3.798 1.00 22.40 O ATOM 650 CB LYS B 20 -9.995 8.424 3.740 1.00 11.53 C ATOM 651 CG LYS B 20 -10.224 8.486 5.252 1.00 25.52 C ATOM 652 CD LYS B 20 -9.805 9.847 5.814 1.00 2.41 C ATOM 653 CE LYS B 20 -9.917 9.867 7.339 1.00 33.33 C ATOM 654 NZ LYS B 20 -8.613 10.210 7.950 1.00 22.04 N ATOM 0 H LYS B 20 -9.998 7.694 1.382 1.00 0.44 H new ATOM 0 HA LYS B 20 -11.686 7.183 3.564 1.00 55.32 H new ATOM 0 HB2 LYS B 20 -9.208 7.704 3.517 1.00 11.53 H new ATOM 0 HB3 LYS B 20 -9.651 9.394 3.380 1.00 11.53 H new ATOM 0 HG2 LYS B 20 -11.276 8.306 5.472 1.00 25.52 H new ATOM 0 HG3 LYS B 20 -9.656 7.695 5.742 1.00 25.52 H new ATOM 0 HD2 LYS B 20 -8.779 10.067 5.518 1.00 2.41 H new ATOM 0 HD3 LYS B 20 -10.434 10.629 5.389 1.00 2.41 H new ATOM 0 HE2 LYS B 20 -10.671 10.593 7.645 1.00 33.33 H new ATOM 0 HE3 LYS B 20 -10.249 8.893 7.698 1.00 33.33 H new ATOM 0 HZ1 LYS B 20 -8.707 10.219 8.986 1.00 22.04 H new ATOM 0 HZ2 LYS B 20 -7.903 9.502 7.673 1.00 22.04 H new ATOM 0 HZ3 LYS B 20 -8.312 11.150 7.621 1.00 22.04 H new ATOM 668 N GLU B 21 -12.170 10.078 2.107 1.00 31.52 N ATOM 669 CA GLU B 21 -13.108 11.181 1.992 1.00 33.02 C ATOM 670 C GLU B 21 -13.481 11.709 3.380 1.00 64.34 C ATOM 671 O GLU B 21 -13.198 12.861 3.706 1.00 53.32 O ATOM 672 CB GLU B 21 -14.357 10.760 1.214 1.00 62.44 C ATOM 673 CG GLU B 21 -14.750 11.827 0.190 1.00 32.40 C ATOM 674 CD GLU B 21 -15.558 12.947 0.848 1.00 74.21 C ATOM 675 OE1 GLU B 21 -15.041 13.516 1.834 1.00 30.32 O ATOM 676 OE2 GLU B 21 -16.675 13.207 0.352 1.00 24.15 O ATOM 0 H GLU B 21 -11.389 10.112 1.452 1.00 31.52 H new ATOM 0 HA GLU B 21 -12.626 11.985 1.436 1.00 33.02 H new ATOM 0 HB2 GLU B 21 -14.172 9.814 0.706 1.00 62.44 H new ATOM 0 HB3 GLU B 21 -15.182 10.594 1.906 1.00 62.44 H new ATOM 0 HG2 GLU B 21 -13.853 12.242 -0.270 1.00 32.40 H new ATOM 0 HG3 GLU B 21 -15.336 11.372 -0.608 1.00 32.40 H new