USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -149:sc= 0.00139 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= -0.135 (180deg=-0.295) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -173:sc=-0.00814 (180deg=-0.1) USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0244) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 83:sc= 0.0238 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.184 -0.008 0.006 1.00 25.40 N ATOM 2 CA GLY A 1 1.854 0.478 -1.186 1.00 64.41 C ATOM 3 C GLY A 1 1.055 0.218 -2.447 1.00 73.42 C ATOM 4 O GLY A 1 -0.163 0.398 -2.466 1.00 34.43 O ATOM 0 H1 GLY A 1 1.435 0.595 0.815 1.00 25.40 H new ATOM 0 H2 GLY A 1 0.155 0.018 -0.139 1.00 25.40 H new ATOM 0 H3 GLY A 1 1.482 -0.986 0.198 1.00 25.40 H new ATOM 0 HA2 GLY A 1 2.033 1.549 -1.087 1.00 64.41 H new ATOM 0 HA3 GLY A 1 2.829 -0.002 -1.272 1.00 64.41 H new ATOM 8 N ILE A 2 1.740 -0.205 -3.504 1.00 62.00 N ATOM 9 CA ILE A 2 1.086 -0.489 -4.775 1.00 35.21 C ATOM 10 C ILE A 2 0.028 -1.577 -4.618 1.00 4.13 C ATOM 11 O ILE A 2 -0.924 -1.648 -5.393 1.00 13.13 O ATOM 12 CB ILE A 2 2.102 -0.928 -5.846 1.00 53.40 C ATOM 13 CG1 ILE A 2 3.011 0.243 -6.227 1.00 72.50 C ATOM 14 CG2 ILE A 2 1.380 -1.466 -7.072 1.00 53.43 C ATOM 15 CD1 ILE A 2 4.125 -0.142 -7.175 1.00 42.10 C ATOM 0 H ILE A 2 2.748 -0.359 -3.505 1.00 62.00 H new ATOM 0 HA ILE A 2 0.608 0.436 -5.097 1.00 35.21 H new ATOM 0 HB ILE A 2 2.721 -1.725 -5.434 1.00 53.40 H new ATOM 0 HG12 ILE A 2 2.408 1.026 -6.686 1.00 72.50 H new ATOM 0 HG13 ILE A 2 3.445 0.665 -5.321 1.00 72.50 H new ATOM 0 HG21 ILE A 2 2.111 -1.772 -7.820 1.00 53.43 H new ATOM 0 HG22 ILE A 2 0.771 -2.324 -6.788 1.00 53.43 H new ATOM 0 HG23 ILE A 2 0.740 -0.688 -7.488 1.00 53.43 H new ATOM 0 HD11 ILE A 2 4.729 0.736 -7.402 1.00 42.10 H new ATOM 0 HD12 ILE A 2 4.751 -0.903 -6.710 1.00 42.10 H new ATOM 0 HD13 ILE A 2 3.698 -0.537 -8.097 1.00 42.10 H new ATOM 27 N GLY A 3 0.203 -2.423 -3.607 1.00 0.34 N ATOM 28 CA GLY A 3 -0.744 -3.495 -3.364 1.00 55.14 C ATOM 29 C GLY A 3 -2.177 -3.002 -3.312 1.00 1.11 C ATOM 30 O GLY A 3 -3.111 -3.751 -3.600 1.00 44.01 O ATOM 0 H GLY A 3 0.984 -2.385 -2.952 1.00 0.34 H new ATOM 0 HA2 GLY A 3 -0.649 -4.245 -4.150 1.00 55.14 H new ATOM 0 HA3 GLY A 3 -0.498 -3.987 -2.423 1.00 55.14 H new ATOM 34 N LYS A 4 -2.353 -1.738 -2.941 1.00 62.14 N ATOM 35 CA LYS A 4 -3.681 -1.145 -2.851 1.00 55.51 C ATOM 36 C LYS A 4 -4.122 -0.589 -4.202 1.00 32.14 C ATOM 37 O LYS A 4 -5.312 -0.574 -4.519 1.00 44.35 O ATOM 38 CB LYS A 4 -3.695 -0.031 -1.801 1.00 30.41 C ATOM 39 CG LYS A 4 -4.226 1.292 -2.324 1.00 60.01 C ATOM 40 CD LYS A 4 -3.141 2.088 -3.029 1.00 50.44 C ATOM 41 CE LYS A 4 -2.582 3.184 -2.134 1.00 32.41 C ATOM 42 NZ LYS A 4 -2.187 2.659 -0.797 1.00 40.33 N ATOM 0 H LYS A 4 -1.591 -1.105 -2.698 1.00 62.14 H new ATOM 0 HA LYS A 4 -4.380 -1.926 -2.553 1.00 55.51 H new ATOM 0 HB2 LYS A 4 -4.305 -0.348 -0.955 1.00 30.41 H new ATOM 0 HB3 LYS A 4 -2.682 0.116 -1.426 1.00 30.41 H new ATOM 0 HG2 LYS A 4 -5.050 1.108 -3.014 1.00 60.01 H new ATOM 0 HG3 LYS A 4 -4.628 1.877 -1.496 1.00 60.01 H new ATOM 0 HD2 LYS A 4 -2.336 1.418 -3.332 1.00 50.44 H new ATOM 0 HD3 LYS A 4 -3.546 2.531 -3.939 1.00 50.44 H new ATOM 0 HE2 LYS A 4 -1.717 3.640 -2.615 1.00 32.41 H new ATOM 0 HE3 LYS A 4 -3.329 3.968 -2.010 1.00 32.41 H new ATOM 0 HZ1 LYS A 4 -1.688 3.401 -0.266 1.00 40.33 H new ATOM 0 HZ2 LYS A 4 -3.037 2.370 -0.272 1.00 40.33 H new ATOM 0 HZ3 LYS A 4 -1.559 1.839 -0.918 1.00 40.33 H new ATOM 56 N PHE A 5 -3.156 -0.135 -4.993 1.00 53.03 N ATOM 57 CA PHE A 5 -3.445 0.421 -6.310 1.00 71.22 C ATOM 58 C PHE A 5 -3.925 -0.667 -7.266 1.00 61.24 C ATOM 59 O PHE A 5 -4.861 -0.461 -8.040 1.00 32.31 O ATOM 60 CB PHE A 5 -2.202 1.106 -6.882 1.00 31.03 C ATOM 61 CG PHE A 5 -2.440 1.771 -8.207 1.00 72.13 C ATOM 62 CD1 PHE A 5 -3.717 2.154 -8.585 1.00 41.25 C ATOM 63 CD2 PHE A 5 -1.387 2.013 -9.075 1.00 15.32 C ATOM 64 CE1 PHE A 5 -3.939 2.765 -9.805 1.00 2.50 C ATOM 65 CE2 PHE A 5 -1.603 2.625 -10.296 1.00 32.35 C ATOM 66 CZ PHE A 5 -2.881 3.002 -10.661 1.00 5.25 C ATOM 0 H PHE A 5 -2.167 -0.141 -4.745 1.00 53.03 H new ATOM 0 HA PHE A 5 -4.239 1.159 -6.199 1.00 71.22 H new ATOM 0 HB2 PHE A 5 -1.847 1.851 -6.169 1.00 31.03 H new ATOM 0 HB3 PHE A 5 -1.408 0.367 -6.993 1.00 31.03 H new ATOM 0 HD1 PHE A 5 -4.548 1.973 -7.919 1.00 41.25 H new ATOM 0 HD2 PHE A 5 -0.386 1.720 -8.794 1.00 15.32 H new ATOM 0 HE1 PHE A 5 -4.939 3.057 -10.089 1.00 2.50 H new ATOM 0 HE2 PHE A 5 -0.774 2.808 -10.963 1.00 32.35 H new ATOM 0 HZ PHE A 5 -3.053 3.481 -11.614 1.00 5.25 H new ATOM 76 N LEU A 6 -3.277 -1.825 -7.208 1.00 62.31 N ATOM 77 CA LEU A 6 -3.636 -2.947 -8.069 1.00 21.12 C ATOM 78 C LEU A 6 -4.860 -3.678 -7.528 1.00 33.43 C ATOM 79 O LEU A 6 -5.648 -4.240 -8.289 1.00 32.42 O ATOM 80 CB LEU A 6 -2.460 -3.918 -8.191 1.00 74.21 C ATOM 81 CG LEU A 6 -2.481 -4.847 -9.405 1.00 62.25 C ATOM 82 CD1 LEU A 6 -3.563 -5.905 -9.250 1.00 44.23 C ATOM 83 CD2 LEU A 6 -2.692 -4.049 -10.684 1.00 20.31 C ATOM 0 H LEU A 6 -2.500 -2.012 -6.574 1.00 62.31 H new ATOM 0 HA LEU A 6 -3.878 -2.553 -9.056 1.00 21.12 H new ATOM 0 HB2 LEU A 6 -1.537 -3.338 -8.218 1.00 74.21 H new ATOM 0 HB3 LEU A 6 -2.425 -4.531 -7.290 1.00 74.21 H new ATOM 0 HG LEU A 6 -1.516 -5.350 -9.469 1.00 62.25 H new ATOM 0 HD11 LEU A 6 -3.563 -6.557 -10.124 1.00 44.23 H new ATOM 0 HD12 LEU A 6 -3.368 -6.497 -8.356 1.00 44.23 H new ATOM 0 HD13 LEU A 6 -4.535 -5.421 -9.159 1.00 44.23 H new ATOM 0 HD21 LEU A 6 -2.704 -4.727 -11.538 1.00 20.31 H new ATOM 0 HD22 LEU A 6 -3.642 -3.518 -10.629 1.00 20.31 H new ATOM 0 HD23 LEU A 6 -1.881 -3.331 -10.803 1.00 20.31 H new ATOM 95 N LYS A 7 -5.015 -3.666 -6.208 1.00 54.42 N ATOM 96 CA LYS A 7 -6.145 -4.324 -5.564 1.00 35.13 C ATOM 97 C LYS A 7 -7.413 -3.486 -5.699 1.00 21.21 C ATOM 98 O LYS A 7 -8.502 -4.019 -5.910 1.00 75.13 O ATOM 99 CB LYS A 7 -5.841 -4.573 -4.085 1.00 34.13 C ATOM 100 CG LYS A 7 -6.955 -5.297 -3.348 1.00 54.51 C ATOM 101 CD LYS A 7 -6.451 -6.566 -2.682 1.00 10.53 C ATOM 102 CE LYS A 7 -6.081 -7.625 -3.708 1.00 75.24 C ATOM 103 NZ LYS A 7 -5.626 -8.888 -3.063 1.00 53.22 N ATOM 0 H LYS A 7 -4.371 -3.207 -5.563 1.00 54.42 H new ATOM 0 HA LYS A 7 -6.308 -5.280 -6.062 1.00 35.13 H new ATOM 0 HB2 LYS A 7 -4.924 -5.157 -4.005 1.00 34.13 H new ATOM 0 HB3 LYS A 7 -5.654 -3.617 -3.595 1.00 34.13 H new ATOM 0 HG2 LYS A 7 -7.384 -4.636 -2.595 1.00 54.51 H new ATOM 0 HG3 LYS A 7 -7.754 -5.545 -4.047 1.00 54.51 H new ATOM 0 HD2 LYS A 7 -5.581 -6.335 -2.067 1.00 10.53 H new ATOM 0 HD3 LYS A 7 -7.219 -6.957 -2.014 1.00 10.53 H new ATOM 0 HE2 LYS A 7 -6.942 -7.832 -4.343 1.00 75.24 H new ATOM 0 HE3 LYS A 7 -5.292 -7.243 -4.355 1.00 75.24 H new ATOM 0 HZ1 LYS A 7 -5.383 -9.584 -3.796 1.00 53.22 H new ATOM 0 HZ2 LYS A 7 -4.789 -8.696 -2.477 1.00 53.22 H new ATOM 0 HZ3 LYS A 7 -6.388 -9.267 -2.465 1.00 53.22 H new ATOM 117 N LYS A 8 -7.263 -2.172 -5.577 1.00 53.41 N ATOM 118 CA LYS A 8 -8.395 -1.259 -5.688 1.00 42.34 C ATOM 119 C LYS A 8 -8.698 -0.944 -7.150 1.00 12.12 C ATOM 120 O LYS A 8 -9.778 -0.452 -7.477 1.00 62.32 O ATOM 121 CB LYS A 8 -8.108 0.037 -4.925 1.00 74.45 C ATOM 122 CG LYS A 8 -9.178 1.099 -5.108 1.00 52.31 C ATOM 123 CD LYS A 8 -10.539 0.607 -4.644 1.00 64.41 C ATOM 124 CE LYS A 8 -11.600 0.808 -5.715 1.00 65.02 C ATOM 125 NZ LYS A 8 -12.614 1.819 -5.308 1.00 33.33 N ATOM 0 H LYS A 8 -6.368 -1.715 -5.401 1.00 53.41 H new ATOM 0 HA LYS A 8 -9.267 -1.746 -5.251 1.00 42.34 H new ATOM 0 HB2 LYS A 8 -8.011 -0.190 -3.863 1.00 74.45 H new ATOM 0 HB3 LYS A 8 -7.149 0.438 -5.254 1.00 74.45 H new ATOM 0 HG2 LYS A 8 -8.903 1.993 -4.548 1.00 52.31 H new ATOM 0 HG3 LYS A 8 -9.232 1.384 -6.159 1.00 52.31 H new ATOM 0 HD2 LYS A 8 -10.476 -0.450 -4.387 1.00 64.41 H new ATOM 0 HD3 LYS A 8 -10.830 1.139 -3.738 1.00 64.41 H new ATOM 0 HE2 LYS A 8 -11.124 1.124 -6.643 1.00 65.02 H new ATOM 0 HE3 LYS A 8 -12.095 -0.141 -5.918 1.00 65.02 H new ATOM 0 HZ1 LYS A 8 -13.382 1.842 -6.009 1.00 33.33 H new ATOM 0 HZ2 LYS A 8 -13.002 1.566 -4.377 1.00 33.33 H new ATOM 0 HZ3 LYS A 8 -12.167 2.757 -5.254 1.00 33.33 H new ATOM 139 N ALA A 9 -7.739 -1.232 -8.024 1.00 14.12 N ATOM 140 CA ALA A 9 -7.906 -0.983 -9.450 1.00 51.43 C ATOM 141 C ALA A 9 -9.115 -1.732 -10.001 1.00 4.11 C ATOM 142 O ALA A 9 -9.609 -1.422 -11.085 1.00 34.20 O ATOM 143 CB ALA A 9 -6.647 -1.380 -10.206 1.00 62.11 C ATOM 0 H ALA A 9 -6.839 -1.638 -7.769 1.00 14.12 H new ATOM 0 HA ALA A 9 -8.079 0.084 -9.589 1.00 51.43 H new ATOM 0 HB1 ALA A 9 -6.786 -1.189 -11.270 1.00 62.11 H new ATOM 0 HB2 ALA A 9 -5.803 -0.796 -9.839 1.00 62.11 H new ATOM 0 HB3 ALA A 9 -6.449 -2.441 -10.051 1.00 62.11 H new ATOM 149 N LYS A 10 -9.586 -2.720 -9.248 1.00 23.11 N ATOM 150 CA LYS A 10 -10.737 -3.514 -9.660 1.00 31.34 C ATOM 151 C LYS A 10 -11.759 -2.652 -10.393 1.00 42.34 C ATOM 152 O LYS A 10 -12.024 -2.858 -11.578 1.00 13.51 O ATOM 153 CB LYS A 10 -11.390 -4.173 -8.442 1.00 52.51 C ATOM 154 CG LYS A 10 -11.303 -3.335 -7.178 1.00 24.21 C ATOM 155 CD LYS A 10 -12.629 -3.304 -6.437 1.00 24.24 C ATOM 156 CE LYS A 10 -12.544 -4.046 -5.111 1.00 62.14 C ATOM 157 NZ LYS A 10 -11.707 -3.316 -4.120 1.00 1.25 N ATOM 0 H LYS A 10 -9.188 -2.990 -8.349 1.00 23.11 H new ATOM 0 HA LYS A 10 -10.387 -4.289 -10.341 1.00 31.34 H new ATOM 0 HB2 LYS A 10 -12.438 -4.371 -8.665 1.00 52.51 H new ATOM 0 HB3 LYS A 10 -10.914 -5.137 -8.262 1.00 52.51 H new ATOM 0 HG2 LYS A 10 -10.530 -3.739 -6.525 1.00 24.21 H new ATOM 0 HG3 LYS A 10 -11.005 -2.318 -7.434 1.00 24.21 H new ATOM 0 HD2 LYS A 10 -12.923 -2.270 -6.258 1.00 24.24 H new ATOM 0 HD3 LYS A 10 -13.404 -3.753 -7.058 1.00 24.24 H new ATOM 0 HE2 LYS A 10 -13.547 -4.184 -4.707 1.00 62.14 H new ATOM 0 HE3 LYS A 10 -12.127 -5.039 -5.277 1.00 62.14 H new ATOM 0 HZ1 LYS A 10 -11.848 -3.728 -3.176 1.00 1.25 H new ATOM 0 HZ2 LYS A 10 -10.705 -3.396 -4.386 1.00 1.25 H new ATOM 0 HZ3 LYS A 10 -11.982 -2.313 -4.105 1.00 1.25 H new ATOM 171 N LYS A 11 -12.329 -1.684 -9.683 1.00 65.11 N ATOM 172 CA LYS A 11 -13.319 -0.788 -10.267 1.00 12.51 C ATOM 173 C LYS A 11 -12.864 0.665 -10.168 1.00 63.12 C ATOM 174 O LYS A 11 -12.436 1.260 -11.156 1.00 72.04 O ATOM 175 CB LYS A 11 -14.668 -0.959 -9.565 1.00 54.23 C ATOM 176 CG LYS A 11 -14.554 -1.492 -8.148 1.00 25.32 C ATOM 177 CD LYS A 11 -15.733 -1.062 -7.293 1.00 14.34 C ATOM 178 CE LYS A 11 -15.308 -0.083 -6.208 1.00 72.34 C ATOM 179 NZ LYS A 11 -16.276 -0.055 -5.077 1.00 3.33 N ATOM 0 H LYS A 11 -12.122 -1.500 -8.701 1.00 65.11 H new ATOM 0 HA LYS A 11 -13.428 -1.045 -11.321 1.00 12.51 H new ATOM 0 HB2 LYS A 11 -15.180 0.003 -9.542 1.00 54.23 H new ATOM 0 HB3 LYS A 11 -15.289 -1.637 -10.150 1.00 54.23 H new ATOM 0 HG2 LYS A 11 -14.498 -2.580 -8.171 1.00 25.32 H new ATOM 0 HG3 LYS A 11 -13.628 -1.135 -7.698 1.00 25.32 H new ATOM 0 HD2 LYS A 11 -16.492 -0.600 -7.924 1.00 14.34 H new ATOM 0 HD3 LYS A 11 -16.190 -1.939 -6.834 1.00 14.34 H new ATOM 0 HE2 LYS A 11 -14.322 -0.360 -5.835 1.00 72.34 H new ATOM 0 HE3 LYS A 11 -15.219 0.916 -6.635 1.00 72.34 H new ATOM 0 HZ1 LYS A 11 -15.951 0.624 -4.359 1.00 3.33 H new ATOM 0 HZ2 LYS A 11 -17.212 0.233 -5.428 1.00 3.33 H new ATOM 0 HZ3 LYS A 11 -16.342 -1.002 -4.653 1.00 3.33 H new ATOM 193 N GLY A 12 -12.957 1.230 -8.968 1.00 72.40 N ATOM 194 CA GLY A 12 -12.550 2.607 -8.763 1.00 3.33 C ATOM 195 C GLY A 12 -11.044 2.778 -8.800 1.00 51.22 C ATOM 196 O GLY A 12 -10.408 2.965 -7.762 1.00 50.05 O ATOM 0 H GLY A 12 -13.307 0.758 -8.134 1.00 72.40 H new ATOM 0 HA2 GLY A 12 -13.003 3.235 -9.531 1.00 3.33 H new ATOM 0 HA3 GLY A 12 -12.929 2.955 -7.802 1.00 3.33 H new ATOM 200 N ILE A 13 -10.472 2.713 -9.998 1.00 35.21 N ATOM 201 CA ILE A 13 -9.032 2.861 -10.166 1.00 12.25 C ATOM 202 C ILE A 13 -8.662 4.306 -10.484 1.00 22.20 C ATOM 203 O ILE A 13 -7.627 4.804 -10.043 1.00 12.15 O ATOM 204 CB ILE A 13 -8.499 1.948 -11.285 1.00 25.43 C ATOM 205 CG1 ILE A 13 -6.972 1.868 -11.223 1.00 62.33 C ATOM 206 CG2 ILE A 13 -8.954 2.455 -12.645 1.00 5.12 C ATOM 207 CD1 ILE A 13 -6.279 2.793 -12.199 1.00 4.24 C ATOM 0 H ILE A 13 -10.984 2.559 -10.866 1.00 35.21 H new ATOM 0 HA ILE A 13 -8.572 2.570 -9.222 1.00 12.25 H new ATOM 0 HB ILE A 13 -8.903 0.946 -11.140 1.00 25.43 H new ATOM 0 HG12 ILE A 13 -6.644 2.108 -10.212 1.00 62.33 H new ATOM 0 HG13 ILE A 13 -6.661 0.843 -11.423 1.00 62.33 H new ATOM 0 HG21 ILE A 13 -8.569 1.799 -13.425 1.00 5.12 H new ATOM 0 HG22 ILE A 13 -10.043 2.465 -12.684 1.00 5.12 H new ATOM 0 HG23 ILE A 13 -8.576 3.465 -12.802 1.00 5.12 H new ATOM 0 HD11 ILE A 13 -5.199 2.684 -12.100 1.00 4.24 H new ATOM 0 HD12 ILE A 13 -6.578 2.539 -13.216 1.00 4.24 H new ATOM 0 HD13 ILE A 13 -6.560 3.824 -11.985 1.00 4.24 H new ATOM 219 N GLY A 14 -9.516 4.974 -11.253 1.00 0.52 N ATOM 220 CA GLY A 14 -9.262 6.356 -11.616 1.00 40.41 C ATOM 221 C GLY A 14 -8.932 7.220 -10.415 1.00 51.30 C ATOM 222 O GLY A 14 -8.307 8.272 -10.551 1.00 71.41 O ATOM 0 H GLY A 14 -10.379 4.583 -11.631 1.00 0.52 H new ATOM 0 HA2 GLY A 14 -8.436 6.396 -12.326 1.00 40.41 H new ATOM 0 HA3 GLY A 14 -10.138 6.762 -12.122 1.00 40.41 H new ATOM 226 N ALA A 15 -9.354 6.777 -9.235 1.00 55.14 N ATOM 227 CA ALA A 15 -9.100 7.517 -8.006 1.00 1.04 C ATOM 228 C ALA A 15 -7.730 7.172 -7.431 1.00 50.52 C ATOM 229 O ALA A 15 -6.987 8.054 -7.000 1.00 44.25 O ATOM 230 CB ALA A 15 -10.190 7.232 -6.983 1.00 40.21 C ATOM 0 H ALA A 15 -9.873 5.909 -9.105 1.00 55.14 H new ATOM 0 HA ALA A 15 -9.109 8.581 -8.243 1.00 1.04 H new ATOM 0 HB1 ALA A 15 -9.987 7.792 -6.070 1.00 40.21 H new ATOM 0 HB2 ALA A 15 -11.156 7.534 -7.387 1.00 40.21 H new ATOM 0 HB3 ALA A 15 -10.208 6.166 -6.758 1.00 40.21 H new ATOM 236 N VAL A 16 -7.402 5.884 -7.427 1.00 50.31 N ATOM 237 CA VAL A 16 -6.121 5.423 -6.906 1.00 1.23 C ATOM 238 C VAL A 16 -4.963 5.957 -7.742 1.00 32.31 C ATOM 239 O VAL A 16 -4.040 6.581 -7.217 1.00 41.13 O ATOM 240 CB VAL A 16 -6.049 3.885 -6.872 1.00 74.02 C ATOM 241 CG1 VAL A 16 -5.037 3.420 -5.837 1.00 23.20 C ATOM 242 CG2 VAL A 16 -7.423 3.294 -6.590 1.00 5.33 C ATOM 0 H VAL A 16 -8.006 5.141 -7.779 1.00 50.31 H new ATOM 0 HA VAL A 16 -6.037 5.805 -5.889 1.00 1.23 H new ATOM 0 HB VAL A 16 -5.720 3.532 -7.850 1.00 74.02 H new ATOM 0 HG11 VAL A 16 -5.000 2.331 -5.828 1.00 23.20 H new ATOM 0 HG12 VAL A 16 -4.052 3.814 -6.088 1.00 23.20 H new ATOM 0 HG13 VAL A 16 -5.332 3.781 -4.852 1.00 23.20 H new ATOM 0 HG21 VAL A 16 -7.354 2.206 -6.569 1.00 5.33 H new ATOM 0 HG22 VAL A 16 -7.783 3.653 -5.626 1.00 5.33 H new ATOM 0 HG23 VAL A 16 -8.118 3.599 -7.373 1.00 5.33 H new ATOM 252 N LEU A 17 -5.018 5.708 -9.046 1.00 33.45 N ATOM 253 CA LEU A 17 -3.974 6.164 -9.956 1.00 70.44 C ATOM 254 C LEU A 17 -3.875 7.686 -9.953 1.00 22.31 C ATOM 255 O LEU A 17 -2.807 8.250 -10.192 1.00 61.20 O ATOM 256 CB LEU A 17 -4.252 5.663 -11.375 1.00 35.53 C ATOM 257 CG LEU A 17 -4.990 6.634 -12.297 1.00 31.21 C ATOM 258 CD1 LEU A 17 -4.009 7.584 -12.966 1.00 11.02 C ATOM 259 CD2 LEU A 17 -5.794 5.872 -13.341 1.00 24.02 C ATOM 0 H LEU A 17 -5.775 5.193 -9.496 1.00 33.45 H new ATOM 0 HA LEU A 17 -3.024 5.756 -9.612 1.00 70.44 H new ATOM 0 HB2 LEU A 17 -3.301 5.404 -11.840 1.00 35.53 H new ATOM 0 HB3 LEU A 17 -4.835 4.744 -11.307 1.00 35.53 H new ATOM 0 HG LEU A 17 -5.681 7.223 -11.694 1.00 31.21 H new ATOM 0 HD11 LEU A 17 -4.552 8.268 -13.618 1.00 11.02 H new ATOM 0 HD12 LEU A 17 -3.478 8.154 -12.204 1.00 11.02 H new ATOM 0 HD13 LEU A 17 -3.293 7.012 -13.556 1.00 11.02 H new ATOM 0 HD21 LEU A 17 -6.313 6.579 -13.988 1.00 24.02 H new ATOM 0 HD22 LEU A 17 -5.122 5.257 -13.940 1.00 24.02 H new ATOM 0 HD23 LEU A 17 -6.524 5.233 -12.843 1.00 24.02 H new ATOM 271 N LYS A 18 -4.995 8.346 -9.678 1.00 63.31 N ATOM 272 CA LYS A 18 -5.035 9.803 -9.639 1.00 62.33 C ATOM 273 C LYS A 18 -4.135 10.342 -8.532 1.00 51.52 C ATOM 274 O LYS A 18 -3.320 11.236 -8.761 1.00 51.32 O ATOM 275 CB LYS A 18 -6.470 10.288 -9.427 1.00 14.43 C ATOM 276 CG LYS A 18 -6.572 11.775 -9.132 1.00 52.03 C ATOM 277 CD LYS A 18 -7.453 12.485 -10.147 1.00 3.44 C ATOM 278 CE LYS A 18 -6.872 12.394 -11.550 1.00 35.35 C ATOM 279 NZ LYS A 18 -7.802 12.949 -12.572 1.00 11.13 N ATOM 0 H LYS A 18 -5.888 7.895 -9.479 1.00 63.31 H new ATOM 0 HA LYS A 18 -4.669 10.178 -10.595 1.00 62.33 H new ATOM 0 HB2 LYS A 18 -7.056 10.062 -10.317 1.00 14.43 H new ATOM 0 HB3 LYS A 18 -6.915 9.731 -8.602 1.00 14.43 H new ATOM 0 HG2 LYS A 18 -6.978 11.921 -8.131 1.00 52.03 H new ATOM 0 HG3 LYS A 18 -5.576 12.218 -9.140 1.00 52.03 H new ATOM 0 HD2 LYS A 18 -8.450 12.045 -10.136 1.00 3.44 H new ATOM 0 HD3 LYS A 18 -7.564 13.532 -9.865 1.00 3.44 H new ATOM 0 HE2 LYS A 18 -5.926 12.935 -11.587 1.00 35.35 H new ATOM 0 HE3 LYS A 18 -6.653 11.353 -11.786 1.00 35.35 H new ATOM 0 HZ1 LYS A 18 -7.370 12.869 -13.515 1.00 11.13 H new ATOM 0 HZ2 LYS A 18 -8.695 12.417 -12.554 1.00 11.13 H new ATOM 0 HZ3 LYS A 18 -7.991 13.950 -12.362 1.00 11.13 H new ATOM 293 N VAL A 19 -4.287 9.793 -7.331 1.00 72.14 N ATOM 294 CA VAL A 19 -3.487 10.218 -6.189 1.00 65.53 C ATOM 295 C VAL A 19 -2.152 9.482 -6.150 1.00 44.32 C ATOM 296 O VAL A 19 -1.172 9.981 -5.595 1.00 65.03 O ATOM 297 CB VAL A 19 -4.231 9.978 -4.862 1.00 42.52 C ATOM 298 CG1 VAL A 19 -5.373 10.970 -4.704 1.00 53.33 C ATOM 299 CG2 VAL A 19 -4.742 8.548 -4.789 1.00 30.42 C ATOM 0 H VAL A 19 -4.957 9.053 -7.124 1.00 72.14 H new ATOM 0 HA VAL A 19 -3.307 11.286 -6.308 1.00 65.53 H new ATOM 0 HB VAL A 19 -3.532 10.131 -4.040 1.00 42.52 H new ATOM 0 HG11 VAL A 19 -5.887 10.785 -3.761 1.00 53.33 H new ATOM 0 HG12 VAL A 19 -4.976 11.985 -4.708 1.00 53.33 H new ATOM 0 HG13 VAL A 19 -6.075 10.851 -5.529 1.00 53.33 H new ATOM 0 HG21 VAL A 19 -5.265 8.396 -3.845 1.00 30.42 H new ATOM 0 HG22 VAL A 19 -5.427 8.364 -5.617 1.00 30.42 H new ATOM 0 HG23 VAL A 19 -3.901 7.857 -4.853 1.00 30.42 H new ATOM 309 N LEU A 20 -2.120 8.294 -6.743 1.00 64.11 N ATOM 310 CA LEU A 20 -0.904 7.488 -6.777 1.00 42.42 C ATOM 311 C LEU A 20 0.261 8.285 -7.355 1.00 43.32 C ATOM 312 O LEU A 20 1.425 8.008 -7.062 1.00 33.45 O ATOM 313 CB LEU A 20 -1.131 6.222 -7.605 1.00 24.14 C ATOM 314 CG LEU A 20 0.057 5.264 -7.704 1.00 71.24 C ATOM 315 CD1 LEU A 20 -0.198 4.011 -6.881 1.00 25.11 C ATOM 316 CD2 LEU A 20 0.330 4.903 -9.157 1.00 63.12 C ATOM 0 H LEU A 20 -2.922 7.867 -7.207 1.00 64.11 H new ATOM 0 HA LEU A 20 -0.655 7.206 -5.754 1.00 42.42 H new ATOM 0 HB2 LEU A 20 -1.975 5.680 -7.179 1.00 24.14 H new ATOM 0 HB3 LEU A 20 -1.419 6.518 -8.614 1.00 24.14 H new ATOM 0 HG LEU A 20 0.938 5.765 -7.302 1.00 71.24 H new ATOM 0 HD11 LEU A 20 0.658 3.341 -6.963 1.00 25.11 H new ATOM 0 HD12 LEU A 20 -0.345 4.285 -5.836 1.00 25.11 H new ATOM 0 HD13 LEU A 20 -1.090 3.507 -7.252 1.00 25.11 H new ATOM 0 HD21 LEU A 20 1.178 4.221 -9.209 1.00 63.12 H new ATOM 0 HD22 LEU A 20 -0.550 4.421 -9.584 1.00 63.12 H new ATOM 0 HD23 LEU A 20 0.557 5.808 -9.720 1.00 63.12 H new ATOM 328 N THR A 21 -0.059 9.279 -8.178 1.00 4.51 N ATOM 329 CA THR A 21 0.961 10.118 -8.796 1.00 73.34 C ATOM 330 C THR A 21 1.789 10.844 -7.743 1.00 23.43 C ATOM 331 O THR A 21 2.962 11.151 -7.962 1.00 74.40 O ATOM 332 CB THR A 21 0.334 11.157 -9.745 1.00 72.43 C ATOM 333 OG1 THR A 21 -0.623 10.523 -10.602 1.00 12.22 O ATOM 334 CG2 THR A 21 1.404 11.836 -10.587 1.00 34.03 C ATOM 0 H THR A 21 -1.016 9.523 -8.432 1.00 4.51 H new ATOM 0 HA THR A 21 1.609 9.456 -9.370 1.00 73.34 H new ATOM 0 HB THR A 21 -0.165 11.914 -9.140 1.00 72.43 H new ATOM 0 HG1 THR A 21 -1.018 11.190 -11.201 1.00 12.22 H new ATOM 0 HG21 THR A 21 0.937 12.565 -11.249 1.00 34.03 H new ATOM 0 HG22 THR A 21 2.115 12.342 -9.933 1.00 34.03 H new ATOM 0 HG23 THR A 21 1.927 11.088 -11.182 1.00 34.03 H new ATOM 342 N THR A 22 1.174 11.116 -6.596 1.00 75.42 N ATOM 343 CA THR A 22 1.854 11.806 -5.508 1.00 63.01 C ATOM 344 C THR A 22 2.991 10.960 -4.946 1.00 40.01 C ATOM 345 O THR A 22 3.869 11.467 -4.249 1.00 34.45 O ATOM 346 CB THR A 22 0.879 12.157 -4.369 1.00 2.44 C ATOM 347 OG1 THR A 22 -0.238 12.887 -4.888 1.00 35.44 O ATOM 348 CG2 THR A 22 1.575 12.982 -3.296 1.00 20.52 C ATOM 0 H THR A 22 0.205 10.868 -6.397 1.00 75.42 H new ATOM 0 HA THR A 22 2.262 12.727 -5.924 1.00 63.01 H new ATOM 0 HB THR A 22 0.529 11.227 -3.921 1.00 2.44 H new ATOM 0 HG1 THR A 22 -0.894 12.261 -5.259 1.00 35.44 H new ATOM 0 HG21 THR A 22 0.867 13.218 -2.502 1.00 20.52 H new ATOM 0 HG22 THR A 22 2.408 12.413 -2.882 1.00 20.52 H new ATOM 0 HG23 THR A 22 1.950 13.907 -3.734 1.00 20.52 H new ATOM 356 N GLY A 23 2.969 9.667 -5.255 1.00 64.05 N ATOM 357 CA GLY A 23 4.004 8.771 -4.773 1.00 44.41 C ATOM 358 C GLY A 23 4.825 8.174 -5.899 1.00 32.41 C ATOM 359 O GLY A 23 6.036 7.993 -5.766 1.00 70.15 O ATOM 0 H GLY A 23 2.253 9.224 -5.831 1.00 64.05 H new ATOM 0 HA2 GLY A 23 4.663 9.313 -4.095 1.00 44.41 H new ATOM 0 HA3 GLY A 23 3.545 7.968 -4.197 1.00 44.41 H new ATOM 363 N LEU A 24 4.165 7.864 -7.010 1.00 10.14 N ATOM 364 CA LEU A 24 4.841 7.281 -8.164 1.00 13.14 C ATOM 365 C LEU A 24 5.245 8.362 -9.161 1.00 63.20 C ATOM 366 O LEU A 24 6.076 8.131 -10.039 1.00 61.53 O ATOM 367 CB LEU A 24 3.934 6.255 -8.846 1.00 11.23 C ATOM 368 CG LEU A 24 4.642 5.115 -9.578 1.00 25.12 C ATOM 369 CD1 LEU A 24 5.038 4.018 -8.601 1.00 45.35 C ATOM 370 CD2 LEU A 24 3.754 4.555 -10.680 1.00 5.53 C ATOM 0 H LEU A 24 3.163 8.007 -7.136 1.00 10.14 H new ATOM 0 HA LEU A 24 5.744 6.782 -7.812 1.00 13.14 H new ATOM 0 HB2 LEU A 24 3.277 5.823 -8.092 1.00 11.23 H new ATOM 0 HB3 LEU A 24 3.299 6.779 -9.560 1.00 11.23 H new ATOM 0 HG LEU A 24 5.549 5.511 -10.036 1.00 25.12 H new ATOM 0 HD11 LEU A 24 5.541 3.215 -9.140 1.00 45.35 H new ATOM 0 HD12 LEU A 24 5.712 4.427 -7.848 1.00 45.35 H new ATOM 0 HD13 LEU A 24 4.146 3.625 -8.114 1.00 45.35 H new ATOM 0 HD21 LEU A 24 4.275 3.745 -11.190 1.00 5.53 H new ATOM 0 HD22 LEU A 24 2.830 4.175 -10.245 1.00 5.53 H new ATOM 0 HD23 LEU A 24 3.521 5.344 -11.395 1.00 5.53 H new