USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 TYR OH : rot -117:sc= -0.602 USER MOD Set 1.2: A 40 SER OG : rot 109:sc= 1.22 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0.0043) USER MOD Single : A 9 GLN : amide:sc= 0.0532 X(o=0.053,f=-0.0091) USER MOD Single : A 10 LYS NZ :NH3+ -116:sc= -0.415 (180deg=-2.35) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0264 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 21 TYR OH : rot -97:sc= -6.18! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.331 K(o=-0.33,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 4.287 -2.567 -4.389 1.00 1.11 N ATOM 33 CA LYS A 3 5.476 -2.601 -5.232 1.00 23.21 C ATOM 34 C LYS A 3 6.207 -3.932 -5.088 1.00 70.41 C ATOM 35 O LYS A 3 6.781 -4.442 -6.050 1.00 21.13 O ATOM 36 CB LYS A 3 6.417 -1.449 -4.870 1.00 33.51 C ATOM 37 CG LYS A 3 7.112 -1.629 -3.531 1.00 75.43 C ATOM 38 CD LYS A 3 7.725 -0.328 -3.042 1.00 33.11 C ATOM 39 CE LYS A 3 9.087 -0.558 -2.406 1.00 61.41 C ATOM 40 NZ LYS A 3 9.775 0.724 -2.090 1.00 22.25 N ATOM 0 HA LYS A 3 5.159 -2.491 -6.269 1.00 23.21 H new ATOM 0 HB2 LYS A 3 7.171 -1.348 -5.651 1.00 33.51 H new ATOM 0 HB3 LYS A 3 5.849 -0.519 -4.853 1.00 33.51 H new ATOM 0 HG2 LYS A 3 6.396 -1.994 -2.795 1.00 75.43 H new ATOM 0 HG3 LYS A 3 7.890 -2.387 -3.623 1.00 75.43 H new ATOM 0 HD2 LYS A 3 7.825 0.365 -3.877 1.00 33.11 H new ATOM 0 HD3 LYS A 3 7.058 0.140 -2.318 1.00 33.11 H new ATOM 0 HE2 LYS A 3 8.968 -1.141 -1.493 1.00 61.41 H new ATOM 0 HE3 LYS A 3 9.708 -1.147 -3.081 1.00 61.41 H new ATOM 0 HZ1 LYS A 3 10.700 0.524 -1.658 1.00 22.25 H new ATOM 0 HZ2 LYS A 3 9.912 1.269 -2.965 1.00 22.25 H new ATOM 0 HZ3 LYS A 3 9.194 1.275 -1.426 1.00 22.25 H new ATOM 54 N GLU A 4 6.180 -4.490 -3.882 1.00 34.23 N ATOM 55 CA GLU A 4 6.839 -5.763 -3.614 1.00 4.30 C ATOM 56 C GLU A 4 6.007 -6.928 -4.141 1.00 23.44 C ATOM 57 O GLU A 4 6.548 -7.924 -4.623 1.00 22.25 O ATOM 58 CB GLU A 4 7.081 -5.931 -2.112 1.00 72.55 C ATOM 59 CG GLU A 4 8.020 -4.891 -1.526 1.00 50.23 C ATOM 60 CD GLU A 4 9.272 -5.505 -0.930 1.00 51.52 C ATOM 61 OE1 GLU A 4 9.568 -5.220 0.249 1.00 14.14 O ATOM 62 OE2 GLU A 4 9.956 -6.269 -1.643 1.00 12.34 O ATOM 0 H GLU A 4 5.709 -4.081 -3.075 1.00 34.23 H new ATOM 0 HA GLU A 4 7.799 -5.762 -4.131 1.00 4.30 H new ATOM 0 HB2 GLU A 4 6.125 -5.880 -1.591 1.00 72.55 H new ATOM 0 HB3 GLU A 4 7.492 -6.924 -1.928 1.00 72.55 H new ATOM 0 HG2 GLU A 4 8.303 -4.182 -2.305 1.00 50.23 H new ATOM 0 HG3 GLU A 4 7.495 -4.326 -0.756 1.00 50.23 H new ATOM 69 N HIS A 5 4.688 -6.797 -4.044 1.00 70.15 N ATOM 70 CA HIS A 5 3.780 -7.839 -4.511 1.00 10.11 C ATOM 71 C HIS A 5 3.940 -8.068 -6.011 1.00 5.12 C ATOM 72 O HIS A 5 4.022 -9.208 -6.469 1.00 20.01 O ATOM 73 CB HIS A 5 2.332 -7.463 -4.193 1.00 24.44 C ATOM 74 CG HIS A 5 1.405 -8.639 -4.144 1.00 45.21 C ATOM 75 ND1 HIS A 5 0.185 -8.609 -3.504 1.00 13.44 N ATOM 76 CD2 HIS A 5 1.526 -9.883 -4.663 1.00 32.10 C ATOM 77 CE1 HIS A 5 -0.405 -9.784 -3.629 1.00 60.11 C ATOM 78 NE2 HIS A 5 0.388 -10.575 -4.329 1.00 31.41 N ATOM 0 H HIS A 5 4.224 -5.980 -3.647 1.00 70.15 H new ATOM 0 HA HIS A 5 4.031 -8.764 -3.991 1.00 10.11 H new ATOM 0 HB2 HIS A 5 2.302 -6.947 -3.234 1.00 24.44 H new ATOM 0 HB3 HIS A 5 1.974 -6.760 -4.945 1.00 24.44 H new ATOM 0 HD2 HIS A 5 2.362 -10.261 -5.233 1.00 32.10 H new ATOM 0 HE1 HIS A 5 -1.371 -10.052 -3.227 1.00 60.11 H new ATOM 0 HE2 HIS A 5 0.188 -11.543 -4.581 1.00 31.41 H new ATOM 86 N ILE A 6 3.984 -6.978 -6.769 1.00 42.04 N ATOM 87 CA ILE A 6 4.135 -7.061 -8.217 1.00 2.12 C ATOM 88 C ILE A 6 5.544 -7.504 -8.598 1.00 53.42 C ATOM 89 O ILE A 6 5.739 -8.200 -9.595 1.00 72.41 O ATOM 90 CB ILE A 6 3.833 -5.710 -8.893 1.00 20.34 C ATOM 91 CG1 ILE A 6 4.930 -4.695 -8.565 1.00 52.14 C ATOM 92 CG2 ILE A 6 2.473 -5.190 -8.452 1.00 1.14 C ATOM 93 CD1 ILE A 6 4.688 -3.329 -9.168 1.00 51.23 C ATOM 0 H ILE A 6 3.917 -6.027 -6.405 1.00 42.04 H new ATOM 0 HA ILE A 6 3.416 -7.802 -8.567 1.00 2.12 H new ATOM 0 HB ILE A 6 3.811 -5.857 -9.973 1.00 20.34 H new ATOM 0 HG12 ILE A 6 5.011 -4.596 -7.482 1.00 52.14 H new ATOM 0 HG13 ILE A 6 5.886 -5.077 -8.923 1.00 52.14 H new ATOM 0 HG21 ILE A 6 2.274 -4.235 -8.938 1.00 1.14 H new ATOM 0 HG22 ILE A 6 1.701 -5.907 -8.731 1.00 1.14 H new ATOM 0 HG23 ILE A 6 2.468 -5.055 -7.370 1.00 1.14 H new ATOM 0 HD11 ILE A 6 5.505 -2.661 -8.895 1.00 51.23 H new ATOM 0 HD12 ILE A 6 4.637 -3.414 -10.253 1.00 51.23 H new ATOM 0 HD13 ILE A 6 3.748 -2.926 -8.791 1.00 51.23 H new ATOM 105 N LEU A 7 6.523 -7.096 -7.798 1.00 73.40 N ATOM 106 CA LEU A 7 7.915 -7.452 -8.050 1.00 32.51 C ATOM 107 C LEU A 7 8.069 -8.960 -8.220 1.00 71.43 C ATOM 108 O LEU A 7 8.617 -9.430 -9.217 1.00 42.41 O ATOM 109 CB LEU A 7 8.802 -6.964 -6.904 1.00 2.13 C ATOM 110 CG LEU A 7 9.816 -5.875 -7.257 1.00 12.11 C ATOM 111 CD1 LEU A 7 9.114 -4.669 -7.863 1.00 24.21 C ATOM 112 CD2 LEU A 7 10.612 -5.468 -6.026 1.00 1.14 C ATOM 0 H LEU A 7 6.379 -6.519 -6.970 1.00 73.40 H new ATOM 0 HA LEU A 7 8.227 -6.967 -8.975 1.00 32.51 H new ATOM 0 HB2 LEU A 7 8.159 -6.589 -6.108 1.00 2.13 H new ATOM 0 HB3 LEU A 7 9.343 -7.820 -6.501 1.00 2.13 H new ATOM 0 HG LEU A 7 10.509 -6.276 -7.996 1.00 12.11 H new ATOM 0 HD11 LEU A 7 9.851 -3.904 -8.108 1.00 24.21 H new ATOM 0 HD12 LEU A 7 8.589 -4.971 -8.769 1.00 24.21 H new ATOM 0 HD13 LEU A 7 8.398 -4.267 -7.146 1.00 24.21 H new ATOM 0 HD21 LEU A 7 11.329 -4.692 -6.296 1.00 1.14 H new ATOM 0 HD22 LEU A 7 9.933 -5.085 -5.264 1.00 1.14 H new ATOM 0 HD23 LEU A 7 11.145 -6.334 -5.635 1.00 1.14 H new ATOM 124 N ALA A 8 7.579 -9.714 -7.241 1.00 63.44 N ATOM 125 CA ALA A 8 7.659 -11.169 -7.285 1.00 72.21 C ATOM 126 C ALA A 8 7.120 -11.709 -8.605 1.00 72.05 C ATOM 127 O ALA A 8 7.621 -12.703 -9.130 1.00 33.31 O ATOM 128 CB ALA A 8 6.898 -11.775 -6.115 1.00 54.41 C ATOM 0 H ALA A 8 7.123 -9.341 -6.408 1.00 63.44 H new ATOM 0 HA ALA A 8 8.709 -11.453 -7.208 1.00 72.21 H new ATOM 0 HB1 ALA A 8 6.966 -12.862 -6.160 1.00 54.41 H new ATOM 0 HB2 ALA A 8 7.330 -11.423 -5.178 1.00 54.41 H new ATOM 0 HB3 ALA A 8 5.851 -11.475 -6.167 1.00 54.41 H new ATOM 134 N GLN A 9 6.097 -11.048 -9.136 1.00 54.54 N ATOM 135 CA GLN A 9 5.489 -11.463 -10.395 1.00 64.12 C ATOM 136 C GLN A 9 6.527 -11.507 -11.512 1.00 24.12 C ATOM 137 O GLN A 9 6.721 -12.539 -12.154 1.00 74.44 O ATOM 138 CB GLN A 9 4.353 -10.513 -10.776 1.00 42.51 C ATOM 139 CG GLN A 9 3.381 -10.240 -9.640 1.00 2.15 C ATOM 140 CD GLN A 9 2.802 -11.511 -9.049 1.00 41.44 C ATOM 141 OE1 GLN A 9 1.966 -12.171 -9.667 1.00 13.52 O ATOM 142 NE2 GLN A 9 3.245 -11.861 -7.848 1.00 22.03 N ATOM 0 H GLN A 9 5.671 -10.223 -8.714 1.00 54.54 H new ATOM 0 HA GLN A 9 5.084 -12.466 -10.260 1.00 64.12 H new ATOM 0 HB2 GLN A 9 4.779 -9.568 -11.114 1.00 42.51 H new ATOM 0 HB3 GLN A 9 3.805 -10.935 -11.618 1.00 42.51 H new ATOM 0 HG2 GLN A 9 3.892 -9.679 -8.857 1.00 2.15 H new ATOM 0 HG3 GLN A 9 2.569 -9.611 -10.005 1.00 2.15 H new ATOM 0 HE21 GLN A 9 3.939 -11.284 -7.372 1.00 22.03 H new ATOM 0 HE22 GLN A 9 2.892 -12.707 -7.401 1.00 22.03 H new ATOM 151 N LYS A 10 7.193 -10.380 -11.738 1.00 43.14 N ATOM 152 CA LYS A 10 8.213 -10.288 -12.777 1.00 32.52 C ATOM 153 C LYS A 10 9.248 -11.398 -12.622 1.00 3.22 C ATOM 154 O LYS A 10 9.830 -11.857 -13.604 1.00 21.01 O ATOM 155 CB LYS A 10 8.901 -8.923 -12.726 1.00 4.25 C ATOM 156 CG LYS A 10 10.222 -8.935 -11.975 1.00 70.22 C ATOM 157 CD LYS A 10 10.816 -7.541 -11.869 1.00 11.34 C ATOM 158 CE LYS A 10 10.527 -6.914 -10.513 1.00 53.33 C ATOM 159 NZ LYS A 10 11.362 -5.705 -10.272 1.00 0.12 N ATOM 0 H LYS A 10 7.045 -9.517 -11.215 1.00 43.14 H new ATOM 0 HA LYS A 10 7.723 -10.404 -13.744 1.00 32.52 H new ATOM 0 HB2 LYS A 10 9.075 -8.575 -13.744 1.00 4.25 H new ATOM 0 HB3 LYS A 10 8.231 -8.205 -12.254 1.00 4.25 H new ATOM 0 HG2 LYS A 10 10.070 -9.343 -10.976 1.00 70.22 H new ATOM 0 HG3 LYS A 10 10.925 -9.593 -12.485 1.00 70.22 H new ATOM 0 HD2 LYS A 10 11.893 -7.590 -12.026 1.00 11.34 H new ATOM 0 HD3 LYS A 10 10.408 -6.909 -12.658 1.00 11.34 H new ATOM 0 HE2 LYS A 10 9.472 -6.645 -10.455 1.00 53.33 H new ATOM 0 HE3 LYS A 10 10.713 -7.646 -9.727 1.00 53.33 H new ATOM 0 HZ1 LYS A 10 11.996 -5.876 -9.465 1.00 0.12 H new ATOM 0 HZ2 LYS A 10 11.928 -5.500 -11.120 1.00 0.12 H new ATOM 0 HZ3 LYS A 10 10.746 -4.894 -10.062 1.00 0.12 H new ATOM 173 N GLU A 11 9.471 -11.824 -11.382 1.00 45.15 N ATOM 174 CA GLU A 11 10.437 -12.880 -11.101 1.00 34.12 C ATOM 175 C GLU A 11 9.903 -14.238 -11.549 1.00 3.04 C ATOM 176 O GLU A 11 10.666 -15.110 -11.966 1.00 35.02 O ATOM 177 CB GLU A 11 10.765 -12.916 -9.607 1.00 31.32 C ATOM 178 CG GLU A 11 12.094 -13.582 -9.292 1.00 32.14 C ATOM 179 CD GLU A 11 11.926 -14.933 -8.624 1.00 74.44 C ATOM 180 OE1 GLU A 11 12.093 -15.960 -9.315 1.00 61.32 O ATOM 181 OE2 GLU A 11 11.627 -14.964 -7.413 1.00 34.25 O ATOM 0 H GLU A 11 8.997 -11.455 -10.558 1.00 45.15 H new ATOM 0 HA GLU A 11 11.347 -12.664 -11.660 1.00 34.12 H new ATOM 0 HB2 GLU A 11 10.779 -11.896 -9.222 1.00 31.32 H new ATOM 0 HB3 GLU A 11 9.970 -13.445 -9.082 1.00 31.32 H new ATOM 0 HG2 GLU A 11 12.662 -13.705 -10.214 1.00 32.14 H new ATOM 0 HG3 GLU A 11 12.678 -12.930 -8.643 1.00 32.14 H new ATOM 188 N VAL A 12 8.588 -14.410 -11.458 1.00 43.21 N ATOM 189 CA VAL A 12 7.952 -15.660 -11.854 1.00 33.41 C ATOM 190 C VAL A 12 7.816 -15.752 -13.370 1.00 33.24 C ATOM 191 O VAL A 12 8.272 -16.715 -13.988 1.00 2.22 O ATOM 192 CB VAL A 12 6.558 -15.808 -11.215 1.00 1.34 C ATOM 193 CG1 VAL A 12 5.966 -17.173 -11.532 1.00 5.41 C ATOM 194 CG2 VAL A 12 6.636 -15.588 -9.711 1.00 41.34 C ATOM 0 H VAL A 12 7.943 -13.699 -11.113 1.00 43.21 H new ATOM 0 HA VAL A 12 8.594 -16.467 -11.500 1.00 33.41 H new ATOM 0 HB VAL A 12 5.901 -15.048 -11.638 1.00 1.34 H new ATOM 0 HG11 VAL A 12 4.982 -17.258 -11.072 1.00 5.41 H new ATOM 0 HG12 VAL A 12 5.873 -17.287 -12.612 1.00 5.41 H new ATOM 0 HG13 VAL A 12 6.619 -17.953 -11.139 1.00 5.41 H new ATOM 0 HG21 VAL A 12 5.643 -15.696 -9.275 1.00 41.34 H new ATOM 0 HG22 VAL A 12 7.308 -16.324 -9.270 1.00 41.34 H new ATOM 0 HG23 VAL A 12 7.014 -14.586 -9.509 1.00 41.34 H new ATOM 204 N LEU A 13 7.186 -14.745 -13.963 1.00 54.25 N ATOM 205 CA LEU A 13 6.989 -14.711 -15.409 1.00 3.54 C ATOM 206 C LEU A 13 8.327 -14.639 -16.138 1.00 51.32 C ATOM 207 O LEU A 13 9.311 -14.124 -15.605 1.00 71.34 O ATOM 208 CB LEU A 13 6.119 -13.514 -15.797 1.00 31.03 C ATOM 209 CG LEU A 13 6.503 -12.173 -15.170 1.00 62.13 C ATOM 210 CD1 LEU A 13 7.169 -11.274 -16.200 1.00 65.23 C ATOM 211 CD2 LEU A 13 5.279 -11.491 -14.577 1.00 30.30 C ATOM 0 H LEU A 13 6.803 -13.941 -13.466 1.00 54.25 H new ATOM 0 HA LEU A 13 6.483 -15.630 -15.704 1.00 3.54 H new ATOM 0 HB2 LEU A 13 6.147 -13.406 -16.881 1.00 31.03 H new ATOM 0 HB3 LEU A 13 5.087 -13.737 -15.525 1.00 31.03 H new ATOM 0 HG LEU A 13 7.215 -12.360 -14.366 1.00 62.13 H new ATOM 0 HD11 LEU A 13 7.435 -10.324 -15.736 1.00 65.23 H new ATOM 0 HD12 LEU A 13 8.069 -11.758 -16.578 1.00 65.23 H new ATOM 0 HD13 LEU A 13 6.480 -11.094 -17.025 1.00 65.23 H new ATOM 0 HD21 LEU A 13 5.571 -10.538 -14.135 1.00 30.30 H new ATOM 0 HD22 LEU A 13 4.544 -11.316 -15.362 1.00 30.30 H new ATOM 0 HD23 LEU A 13 4.844 -12.129 -13.808 1.00 30.30 H new ATOM 223 N THR A 14 8.356 -15.156 -17.363 1.00 21.15 N ATOM 224 CA THR A 14 9.572 -15.150 -18.166 1.00 51.01 C ATOM 225 C THR A 14 10.182 -13.754 -18.229 1.00 60.55 C ATOM 226 O THR A 14 9.535 -12.753 -17.922 1.00 31.22 O ATOM 227 CB THR A 14 9.300 -15.645 -19.599 1.00 44.24 C ATOM 228 OG1 THR A 14 7.910 -15.504 -19.911 1.00 40.33 O ATOM 229 CG2 THR A 14 9.716 -17.100 -19.757 1.00 53.34 C ATOM 0 H THR A 14 7.551 -15.584 -17.820 1.00 21.15 H new ATOM 0 HA THR A 14 10.275 -15.829 -17.682 1.00 51.01 H new ATOM 0 HB THR A 14 9.889 -15.039 -20.287 1.00 44.24 H new ATOM 0 HG1 THR A 14 7.746 -15.819 -20.824 1.00 40.33 H new ATOM 0 HG21 THR A 14 9.514 -17.427 -20.777 1.00 53.34 H new ATOM 0 HG22 THR A 14 10.781 -17.199 -19.548 1.00 53.34 H new ATOM 0 HG23 THR A 14 9.151 -17.718 -19.059 1.00 53.34 H new ATOM 237 N PRO A 15 11.457 -13.683 -18.638 1.00 65.44 N ATOM 238 CA PRO A 15 12.183 -12.415 -18.753 1.00 14.51 C ATOM 239 C PRO A 15 11.664 -11.552 -19.899 1.00 25.22 C ATOM 240 O PRO A 15 11.781 -10.327 -19.867 1.00 53.32 O ATOM 241 CB PRO A 15 13.624 -12.853 -19.023 1.00 1.10 C ATOM 242 CG PRO A 15 13.500 -14.200 -19.647 1.00 52.12 C ATOM 243 CD PRO A 15 12.290 -14.836 -19.021 1.00 72.31 C ATOM 0 HA PRO A 15 12.071 -11.799 -17.860 1.00 14.51 H new ATOM 0 HB2 PRO A 15 14.132 -12.154 -19.687 1.00 1.10 H new ATOM 0 HB3 PRO A 15 14.204 -12.896 -18.101 1.00 1.10 H new ATOM 0 HG2 PRO A 15 13.384 -14.120 -20.728 1.00 52.12 H new ATOM 0 HG3 PRO A 15 14.393 -14.798 -19.466 1.00 52.12 H new ATOM 0 HD2 PRO A 15 11.772 -15.490 -19.722 1.00 72.31 H new ATOM 0 HD3 PRO A 15 12.557 -15.443 -18.156 1.00 72.31 H new ATOM 251 N ILE A 16 11.093 -12.199 -20.909 1.00 33.44 N ATOM 252 CA ILE A 16 10.556 -11.491 -22.063 1.00 54.44 C ATOM 253 C ILE A 16 9.306 -10.700 -21.691 1.00 1.23 C ATOM 254 O ILE A 16 9.132 -9.559 -22.117 1.00 3.31 O ATOM 255 CB ILE A 16 10.213 -12.460 -23.210 1.00 31.22 C ATOM 256 CG1 ILE A 16 11.456 -12.743 -24.056 1.00 73.32 C ATOM 257 CG2 ILE A 16 9.097 -11.888 -24.072 1.00 24.12 C ATOM 258 CD1 ILE A 16 11.962 -11.533 -24.810 1.00 21.44 C ATOM 0 H ILE A 16 10.991 -13.213 -20.951 1.00 33.44 H new ATOM 0 HA ILE A 16 11.332 -10.803 -22.399 1.00 54.44 H new ATOM 0 HB ILE A 16 9.867 -13.400 -22.780 1.00 31.22 H new ATOM 0 HG12 ILE A 16 12.250 -13.115 -23.408 1.00 73.32 H new ATOM 0 HG13 ILE A 16 11.228 -13.536 -24.768 1.00 73.32 H new ATOM 0 HG21 ILE A 16 8.866 -12.585 -24.878 1.00 24.12 H new ATOM 0 HG22 ILE A 16 8.208 -11.733 -23.461 1.00 24.12 H new ATOM 0 HG23 ILE A 16 9.416 -10.936 -24.496 1.00 24.12 H new ATOM 0 HD11 ILE A 16 12.845 -11.807 -25.388 1.00 21.44 H new ATOM 0 HD12 ILE A 16 11.185 -11.173 -25.484 1.00 21.44 H new ATOM 0 HD13 ILE A 16 12.222 -10.746 -24.102 1.00 21.44 H new ATOM 270 N GLU A 17 8.440 -11.314 -20.891 1.00 71.52 N ATOM 271 CA GLU A 17 7.207 -10.667 -20.460 1.00 54.33 C ATOM 272 C GLU A 17 7.493 -9.592 -19.416 1.00 11.41 C ATOM 273 O GLU A 17 6.842 -8.547 -19.390 1.00 13.01 O ATOM 274 CB GLU A 17 6.233 -11.701 -19.890 1.00 45.22 C ATOM 275 CG GLU A 17 5.844 -12.783 -20.884 1.00 1.45 C ATOM 276 CD GLU A 17 4.460 -13.344 -20.622 1.00 52.32 C ATOM 277 OE1 GLU A 17 3.980 -13.226 -19.475 1.00 74.23 O ATOM 278 OE2 GLU A 17 3.857 -13.900 -21.564 1.00 21.24 O ATOM 0 H GLU A 17 8.570 -12.259 -20.528 1.00 71.52 H new ATOM 0 HA GLU A 17 6.753 -10.193 -21.330 1.00 54.33 H new ATOM 0 HB2 GLU A 17 6.684 -12.169 -19.015 1.00 45.22 H new ATOM 0 HB3 GLU A 17 5.332 -11.190 -19.550 1.00 45.22 H new ATOM 0 HG2 GLU A 17 5.881 -12.374 -21.894 1.00 1.45 H new ATOM 0 HG3 GLU A 17 6.574 -13.591 -20.840 1.00 1.45 H new ATOM 285 N TYR A 18 8.471 -9.856 -18.556 1.00 54.25 N ATOM 286 CA TYR A 18 8.842 -8.913 -17.508 1.00 31.32 C ATOM 287 C TYR A 18 9.127 -7.533 -18.092 1.00 10.02 C ATOM 288 O TYR A 18 8.821 -6.512 -17.477 1.00 30.12 O ATOM 289 CB TYR A 18 10.068 -9.421 -16.748 1.00 3.14 C ATOM 290 CG TYR A 18 11.089 -8.344 -16.456 1.00 14.31 C ATOM 291 CD1 TYR A 18 10.818 -7.332 -15.543 1.00 33.14 C ATOM 292 CD2 TYR A 18 12.323 -8.337 -17.094 1.00 53.10 C ATOM 293 CE1 TYR A 18 11.746 -6.345 -15.273 1.00 64.44 C ATOM 294 CE2 TYR A 18 13.258 -7.355 -16.830 1.00 31.11 C ATOM 295 CZ TYR A 18 12.965 -6.362 -15.919 1.00 41.51 C ATOM 296 OH TYR A 18 13.894 -5.381 -15.654 1.00 54.03 O ATOM 0 H TYR A 18 9.021 -10.715 -18.564 1.00 54.25 H new ATOM 0 HA TYR A 18 8.003 -8.828 -16.817 1.00 31.32 H new ATOM 0 HB2 TYR A 18 9.743 -9.866 -15.808 1.00 3.14 H new ATOM 0 HB3 TYR A 18 10.543 -10.212 -17.328 1.00 3.14 H new ATOM 0 HD1 TYR A 18 9.865 -7.317 -15.035 1.00 33.14 H new ATOM 0 HD2 TYR A 18 12.555 -9.113 -17.809 1.00 53.10 H new ATOM 0 HE1 TYR A 18 11.519 -5.565 -14.561 1.00 64.44 H new ATOM 0 HE2 TYR A 18 14.213 -7.365 -17.334 1.00 31.11 H new ATOM 0 HH TYR A 18 14.071 -4.869 -16.470 1.00 54.03 H new ATOM 306 N GLU A 19 9.715 -7.512 -19.284 1.00 52.10 N ATOM 307 CA GLU A 19 10.042 -6.257 -19.952 1.00 34.52 C ATOM 308 C GLU A 19 8.833 -5.327 -19.983 1.00 12.31 C ATOM 309 O GLU A 19 8.973 -4.106 -19.904 1.00 40.32 O ATOM 310 CB GLU A 19 10.530 -6.525 -21.377 1.00 1.20 C ATOM 311 CG GLU A 19 11.771 -5.733 -21.754 1.00 21.24 C ATOM 312 CD GLU A 19 11.880 -5.494 -23.247 1.00 73.10 C ATOM 313 OE1 GLU A 19 10.831 -5.282 -23.891 1.00 72.10 O ATOM 314 OE2 GLU A 19 13.012 -5.519 -23.772 1.00 24.33 O ATOM 0 H GLU A 19 9.975 -8.349 -19.807 1.00 52.10 H new ATOM 0 HA GLU A 19 10.838 -5.771 -19.388 1.00 34.52 H new ATOM 0 HB2 GLU A 19 10.741 -7.589 -21.486 1.00 1.20 H new ATOM 0 HB3 GLU A 19 9.730 -6.286 -22.077 1.00 1.20 H new ATOM 0 HG2 GLU A 19 11.756 -4.774 -21.237 1.00 21.24 H new ATOM 0 HG3 GLU A 19 12.657 -6.267 -21.410 1.00 21.24 H new ATOM 321 N HIS A 20 7.645 -5.912 -20.099 1.00 21.42 N ATOM 322 CA HIS A 20 6.411 -5.136 -20.140 1.00 72.34 C ATOM 323 C HIS A 20 5.877 -4.889 -18.733 1.00 33.12 C ATOM 324 O HIS A 20 5.205 -3.889 -18.480 1.00 14.10 O ATOM 325 CB HIS A 20 5.357 -5.860 -20.979 1.00 14.13 C ATOM 326 CG HIS A 20 5.484 -5.607 -22.449 1.00 72.14 C ATOM 327 ND1 HIS A 20 4.652 -4.752 -23.141 1.00 12.02 N ATOM 328 CD2 HIS A 20 6.354 -6.101 -23.361 1.00 21.43 C ATOM 329 CE1 HIS A 20 5.004 -4.733 -24.414 1.00 14.40 C ATOM 330 NE2 HIS A 20 6.035 -5.543 -24.574 1.00 15.32 N ATOM 0 H HIS A 20 7.511 -6.921 -20.166 1.00 21.42 H new ATOM 0 HA HIS A 20 6.632 -4.172 -20.599 1.00 72.34 H new ATOM 0 HB2 HIS A 20 5.432 -6.932 -20.795 1.00 14.13 H new ATOM 0 HB3 HIS A 20 4.366 -5.549 -20.649 1.00 14.13 H new ATOM 0 HD2 HIS A 20 7.151 -6.804 -23.170 1.00 21.43 H new ATOM 0 HE1 HIS A 20 4.529 -4.153 -25.192 1.00 14.40 H new ATOM 0 HE2 HIS A 20 6.516 -5.724 -25.455 1.00 15.32 H new ATOM 338 N TYR A 21 6.179 -5.806 -17.821 1.00 63.41 N ATOM 339 CA TYR A 21 5.727 -5.690 -16.440 1.00 11.41 C ATOM 340 C TYR A 21 6.111 -4.334 -15.854 1.00 34.32 C ATOM 341 O TYR A 21 5.416 -3.799 -14.990 1.00 55.22 O ATOM 342 CB TYR A 21 6.323 -6.813 -15.589 1.00 53.43 C ATOM 343 CG TYR A 21 6.685 -6.382 -14.186 1.00 20.21 C ATOM 344 CD1 TYR A 21 5.786 -6.536 -13.137 1.00 41.54 C ATOM 345 CD2 TYR A 21 7.925 -5.821 -13.908 1.00 65.43 C ATOM 346 CE1 TYR A 21 6.112 -6.143 -11.854 1.00 23.14 C ATOM 347 CE2 TYR A 21 8.261 -5.428 -12.627 1.00 52.54 C ATOM 348 CZ TYR A 21 7.351 -5.590 -11.604 1.00 30.24 C ATOM 349 OH TYR A 21 7.681 -5.198 -10.327 1.00 13.24 O ATOM 0 H TYR A 21 6.736 -6.639 -18.014 1.00 63.41 H new ATOM 0 HA TYR A 21 4.640 -5.775 -16.432 1.00 11.41 H new ATOM 0 HB2 TYR A 21 5.609 -7.635 -15.535 1.00 53.43 H new ATOM 0 HB3 TYR A 21 7.215 -7.198 -16.083 1.00 53.43 H new ATOM 0 HD1 TYR A 21 4.816 -6.970 -13.329 1.00 41.54 H new ATOM 0 HD2 TYR A 21 8.639 -5.690 -14.708 1.00 65.43 H new ATOM 0 HE1 TYR A 21 5.401 -6.268 -11.051 1.00 23.14 H new ATOM 0 HE2 TYR A 21 9.231 -4.996 -12.428 1.00 52.54 H new ATOM 0 HH TYR A 21 7.523 -4.236 -10.229 1.00 13.24 H new ATOM 359 N VAL A 22 7.223 -3.784 -16.331 1.00 33.03 N ATOM 360 CA VAL A 22 7.700 -2.490 -15.857 1.00 33.43 C ATOM 361 C VAL A 22 7.104 -1.351 -16.676 1.00 60.11 C ATOM 362 O VAL A 22 7.052 -0.207 -16.224 1.00 63.01 O ATOM 363 CB VAL A 22 9.236 -2.402 -15.917 1.00 23.44 C ATOM 364 CG1 VAL A 22 9.710 -1.023 -15.485 1.00 14.13 C ATOM 365 CG2 VAL A 22 9.866 -3.486 -15.053 1.00 55.55 C ATOM 0 H VAL A 22 7.810 -4.214 -17.045 1.00 33.03 H new ATOM 0 HA VAL A 22 7.378 -2.395 -14.820 1.00 33.43 H new ATOM 0 HB VAL A 22 9.551 -2.561 -16.948 1.00 23.44 H new ATOM 0 HG11 VAL A 22 10.798 -0.980 -15.534 1.00 14.13 H new ATOM 0 HG12 VAL A 22 9.287 -0.269 -16.148 1.00 14.13 H new ATOM 0 HG13 VAL A 22 9.385 -0.830 -14.463 1.00 14.13 H new ATOM 0 HG21 VAL A 22 10.952 -3.409 -15.107 1.00 55.55 H new ATOM 0 HG22 VAL A 22 9.544 -3.360 -14.019 1.00 55.55 H new ATOM 0 HG23 VAL A 22 9.553 -4.466 -15.413 1.00 55.55 H new ATOM 375 N LYS A 23 6.654 -1.671 -17.885 1.00 21.34 N ATOM 376 CA LYS A 23 6.059 -0.676 -18.769 1.00 5.13 C ATOM 377 C LYS A 23 4.773 -0.116 -18.170 1.00 72.25 C ATOM 378 O LYS A 23 4.610 1.098 -18.048 1.00 41.33 O ATOM 379 CB LYS A 23 5.772 -1.289 -20.141 1.00 33.41 C ATOM 380 CG LYS A 23 7.024 -1.653 -20.920 1.00 3.45 C ATOM 381 CD LYS A 23 7.773 -0.413 -21.381 1.00 21.43 C ATOM 382 CE LYS A 23 8.695 -0.722 -22.550 1.00 71.44 C ATOM 383 NZ LYS A 23 9.771 0.297 -22.693 1.00 23.14 N ATOM 0 H LYS A 23 6.690 -2.613 -18.275 1.00 21.34 H new ATOM 0 HA LYS A 23 6.770 0.142 -18.886 1.00 5.13 H new ATOM 0 HB2 LYS A 23 5.163 -2.184 -20.009 1.00 33.41 H new ATOM 0 HB3 LYS A 23 5.181 -0.585 -20.727 1.00 33.41 H new ATOM 0 HG2 LYS A 23 7.677 -2.263 -20.296 1.00 3.45 H new ATOM 0 HG3 LYS A 23 6.753 -2.258 -21.785 1.00 3.45 H new ATOM 0 HD2 LYS A 23 7.059 0.357 -21.673 1.00 21.43 H new ATOM 0 HD3 LYS A 23 8.356 -0.010 -20.553 1.00 21.43 H new ATOM 0 HE2 LYS A 23 9.143 -1.706 -22.409 1.00 71.44 H new ATOM 0 HE3 LYS A 23 8.112 -0.766 -23.470 1.00 71.44 H new ATOM 0 HZ1 LYS A 23 10.378 0.050 -23.501 1.00 23.14 H new ATOM 0 HZ2 LYS A 23 9.345 1.232 -22.853 1.00 23.14 H new ATOM 0 HZ3 LYS A 23 10.343 0.322 -21.825 1.00 23.14 H new ATOM 397 N HIS A 24 3.861 -1.009 -17.798 1.00 24.24 N ATOM 398 CA HIS A 24 2.590 -0.604 -17.210 1.00 14.23 C ATOM 399 C HIS A 24 2.813 0.185 -15.923 1.00 52.21 C ATOM 400 O HIS A 24 2.058 1.107 -15.609 1.00 23.33 O ATOM 401 CB HIS A 24 1.721 -1.830 -16.926 1.00 0.42 C ATOM 402 CG HIS A 24 0.760 -1.634 -15.794 1.00 3.24 C ATOM 403 ND1 HIS A 24 -0.134 -0.586 -15.738 1.00 53.14 N ATOM 404 CD2 HIS A 24 0.556 -2.360 -14.670 1.00 23.40 C ATOM 405 CE1 HIS A 24 -0.846 -0.675 -14.629 1.00 21.40 C ATOM 406 NE2 HIS A 24 -0.447 -1.744 -13.963 1.00 43.00 N ATOM 0 H HIS A 24 3.979 -2.018 -17.894 1.00 24.24 H new ATOM 0 HA HIS A 24 2.076 0.039 -17.925 1.00 14.23 H new ATOM 0 HB2 HIS A 24 1.162 -2.085 -17.826 1.00 0.42 H new ATOM 0 HB3 HIS A 24 2.367 -2.679 -16.701 1.00 0.42 H new ATOM 0 HD2 HIS A 24 1.084 -3.257 -14.383 1.00 23.40 H new ATOM 0 HE1 HIS A 24 -1.622 0.009 -14.319 1.00 21.40 H new ATOM 0 HE2 HIS A 24 -0.823 -2.060 -13.069 1.00 43.00 H new ATOM 414 N LEU A 25 3.852 -0.182 -15.182 1.00 65.34 N ATOM 415 CA LEU A 25 4.175 0.491 -13.929 1.00 31.42 C ATOM 416 C LEU A 25 4.356 1.990 -14.146 1.00 74.53 C ATOM 417 O LEU A 25 3.774 2.806 -13.431 1.00 70.22 O ATOM 418 CB LEU A 25 5.445 -0.105 -13.320 1.00 4.33 C ATOM 419 CG LEU A 25 5.238 -1.178 -12.251 1.00 30.14 C ATOM 420 CD1 LEU A 25 4.058 -2.068 -12.609 1.00 51.24 C ATOM 421 CD2 LEU A 25 6.501 -2.009 -12.077 1.00 1.23 C ATOM 0 H LEU A 25 4.486 -0.943 -15.427 1.00 65.34 H new ATOM 0 HA LEU A 25 3.344 0.341 -13.240 1.00 31.42 H new ATOM 0 HB2 LEU A 25 6.043 -0.533 -14.124 1.00 4.33 H new ATOM 0 HB3 LEU A 25 6.030 0.705 -12.884 1.00 4.33 H new ATOM 0 HG LEU A 25 5.020 -0.683 -11.305 1.00 30.14 H new ATOM 0 HD11 LEU A 25 3.926 -2.826 -11.837 1.00 51.24 H new ATOM 0 HD12 LEU A 25 3.154 -1.463 -12.681 1.00 51.24 H new ATOM 0 HD13 LEU A 25 4.246 -2.555 -13.566 1.00 51.24 H new ATOM 0 HD21 LEU A 25 6.335 -2.768 -11.312 1.00 1.23 H new ATOM 0 HD22 LEU A 25 6.750 -2.494 -13.021 1.00 1.23 H new ATOM 0 HD23 LEU A 25 7.324 -1.362 -11.773 1.00 1.23 H new ATOM 433 N PHE A 26 5.164 2.345 -15.139 1.00 71.14 N ATOM 434 CA PHE A 26 5.420 3.746 -15.452 1.00 63.14 C ATOM 435 C PHE A 26 4.121 4.545 -15.472 1.00 12.50 C ATOM 436 O PHE A 26 4.097 5.721 -15.106 1.00 31.45 O ATOM 437 CB PHE A 26 6.128 3.867 -16.804 1.00 15.42 C ATOM 438 CG PHE A 26 7.487 3.230 -16.828 1.00 62.23 C ATOM 439 CD1 PHE A 26 7.820 2.314 -17.814 1.00 1.53 C ATOM 440 CD2 PHE A 26 8.432 3.545 -15.865 1.00 43.54 C ATOM 441 CE1 PHE A 26 9.071 1.726 -17.839 1.00 53.24 C ATOM 442 CE2 PHE A 26 9.684 2.961 -15.886 1.00 65.23 C ATOM 443 CZ PHE A 26 10.004 2.049 -16.874 1.00 14.14 C ATOM 0 H PHE A 26 5.653 1.682 -15.741 1.00 71.14 H new ATOM 0 HA PHE A 26 6.065 4.155 -14.674 1.00 63.14 H new ATOM 0 HB2 PHE A 26 5.507 3.408 -17.573 1.00 15.42 H new ATOM 0 HB3 PHE A 26 6.225 4.922 -17.061 1.00 15.42 H new ATOM 0 HD1 PHE A 26 7.094 2.057 -18.571 1.00 1.53 H new ATOM 0 HD2 PHE A 26 8.187 4.255 -15.089 1.00 43.54 H new ATOM 0 HE1 PHE A 26 9.318 1.014 -18.613 1.00 53.24 H new ATOM 0 HE2 PHE A 26 10.412 3.217 -15.131 1.00 65.23 H new ATOM 0 HZ PHE A 26 10.982 1.590 -16.891 1.00 14.14 H new ATOM 453 N ASP A 27 3.043 3.900 -15.903 1.00 33.13 N ATOM 454 CA ASP A 27 1.739 4.549 -15.970 1.00 53.42 C ATOM 455 C ASP A 27 1.428 5.281 -14.668 1.00 42.53 C ATOM 456 O ASP A 27 0.914 6.400 -14.682 1.00 1.44 O ATOM 457 CB ASP A 27 0.647 3.519 -16.264 1.00 12.54 C ATOM 458 CG ASP A 27 -0.630 4.159 -16.773 1.00 32.42 C ATOM 459 OD1 ASP A 27 -0.547 5.240 -17.393 1.00 63.41 O ATOM 460 OD2 ASP A 27 -1.713 3.578 -16.552 1.00 30.42 O ATOM 0 H ASP A 27 3.046 2.928 -16.211 1.00 33.13 H new ATOM 0 HA ASP A 27 1.766 5.279 -16.779 1.00 53.42 H new ATOM 0 HB2 ASP A 27 1.013 2.807 -17.004 1.00 12.54 H new ATOM 0 HB3 ASP A 27 0.431 2.954 -15.357 1.00 12.54 H new ATOM 465 N ILE A 28 1.743 4.642 -13.547 1.00 14.43 N ATOM 466 CA ILE A 28 1.497 5.233 -12.237 1.00 0.01 C ATOM 467 C ILE A 28 2.799 5.688 -11.586 1.00 51.44 C ATOM 468 O ILE A 28 2.812 6.624 -10.788 1.00 40.42 O ATOM 469 CB ILE A 28 0.786 4.242 -11.297 1.00 13.02 C ATOM 470 CG1 ILE A 28 1.764 3.167 -10.819 1.00 31.02 C ATOM 471 CG2 ILE A 28 -0.405 3.607 -11.999 1.00 54.53 C ATOM 472 CD1 ILE A 28 1.114 2.089 -9.980 1.00 62.43 C ATOM 0 H ILE A 28 2.169 3.716 -13.519 1.00 14.43 H new ATOM 0 HA ILE A 28 0.852 6.097 -12.397 1.00 0.01 H new ATOM 0 HB ILE A 28 0.421 4.788 -10.427 1.00 13.02 H new ATOM 0 HG12 ILE A 28 2.237 2.706 -11.686 1.00 31.02 H new ATOM 0 HG13 ILE A 28 2.556 3.640 -10.238 1.00 31.02 H new ATOM 0 HG21 ILE A 28 -0.897 2.909 -11.322 1.00 54.53 H new ATOM 0 HG22 ILE A 28 -1.110 4.384 -12.294 1.00 54.53 H new ATOM 0 HG23 ILE A 28 -0.062 3.072 -12.885 1.00 54.53 H new ATOM 0 HD11 ILE A 28 1.866 1.361 -9.676 1.00 62.43 H new ATOM 0 HD12 ILE A 28 0.665 2.538 -9.094 1.00 62.43 H new ATOM 0 HD13 ILE A 28 0.341 1.590 -10.564 1.00 62.43 H new ATOM 484 N GLY A 29 3.894 5.020 -11.935 1.00 61.22 N ATOM 485 CA GLY A 29 5.187 5.371 -11.377 1.00 51.24 C ATOM 486 C GLY A 29 5.568 4.496 -10.200 1.00 34.30 C ATOM 487 O GLY A 29 6.343 4.907 -9.338 1.00 43.51 O ATOM 0 H GLY A 29 3.909 4.242 -12.594 1.00 61.22 H new ATOM 0 HA2 GLY A 29 5.949 5.284 -12.152 1.00 51.24 H new ATOM 0 HA3 GLY A 29 5.171 6.414 -11.060 1.00 51.24 H new ATOM 491 N GLU A 30 5.019 3.285 -10.163 1.00 3.23 N ATOM 492 CA GLU A 30 5.305 2.351 -9.080 1.00 52.01 C ATOM 493 C GLU A 30 6.806 2.113 -8.948 1.00 44.34 C ATOM 494 O GLU A 30 7.413 2.459 -7.934 1.00 45.35 O ATOM 495 CB GLU A 30 4.586 1.022 -9.321 1.00 21.22 C ATOM 496 CG GLU A 30 3.808 0.523 -8.114 1.00 45.24 C ATOM 497 CD GLU A 30 4.563 0.716 -6.813 1.00 41.34 C ATOM 498 OE1 GLU A 30 5.807 0.600 -6.827 1.00 14.23 O ATOM 499 OE2 GLU A 30 3.911 0.983 -5.783 1.00 11.24 O ATOM 0 H GLU A 30 4.375 2.929 -10.869 1.00 3.23 H new ATOM 0 HA GLU A 30 4.942 2.790 -8.151 1.00 52.01 H new ATOM 0 HB2 GLU A 30 3.902 1.136 -10.162 1.00 21.22 H new ATOM 0 HB3 GLU A 30 5.320 0.268 -9.607 1.00 21.22 H new ATOM 0 HG2 GLU A 30 2.855 1.049 -8.058 1.00 45.24 H new ATOM 0 HG3 GLU A 30 3.581 -0.535 -8.245 1.00 45.24 H new ATOM 506 N ILE A 31 7.398 1.521 -9.980 1.00 22.52 N ATOM 507 CA ILE A 31 8.828 1.237 -9.980 1.00 31.11 C ATOM 508 C ILE A 31 9.562 2.114 -10.988 1.00 3.52 C ATOM 509 O ILE A 31 9.081 2.341 -12.099 1.00 30.44 O ATOM 510 CB ILE A 31 9.108 -0.242 -10.304 1.00 24.43 C ATOM 511 CG1 ILE A 31 8.962 -1.099 -9.045 1.00 35.43 C ATOM 512 CG2 ILE A 31 10.500 -0.400 -10.899 1.00 13.33 C ATOM 513 CD1 ILE A 31 7.523 -1.351 -8.649 1.00 42.14 C ATOM 0 H ILE A 31 6.910 1.229 -10.827 1.00 22.52 H new ATOM 0 HA ILE A 31 9.193 1.456 -8.977 1.00 31.11 H new ATOM 0 HB ILE A 31 8.379 -0.582 -11.039 1.00 24.43 H new ATOM 0 HG12 ILE A 31 9.459 -2.056 -9.207 1.00 35.43 H new ATOM 0 HG13 ILE A 31 9.477 -0.608 -8.219 1.00 35.43 H new ATOM 0 HG21 ILE A 31 10.683 -1.451 -11.123 1.00 13.33 H new ATOM 0 HG22 ILE A 31 10.572 0.184 -11.816 1.00 13.33 H new ATOM 0 HG23 ILE A 31 11.243 -0.046 -10.185 1.00 13.33 H new ATOM 0 HD11 ILE A 31 7.496 -1.965 -7.749 1.00 42.14 H new ATOM 0 HD12 ILE A 31 7.027 -0.400 -8.455 1.00 42.14 H new ATOM 0 HD13 ILE A 31 7.009 -1.870 -9.458 1.00 42.14 H new ATOM 525 N THR A 32 10.733 2.606 -10.594 1.00 1.20 N ATOM 526 CA THR A 32 11.535 3.458 -11.462 1.00 43.44 C ATOM 527 C THR A 32 12.328 2.629 -12.466 1.00 44.31 C ATOM 528 O THR A 32 12.627 1.460 -12.223 1.00 73.31 O ATOM 529 CB THR A 32 12.511 4.330 -10.649 1.00 33.10 C ATOM 530 OG1 THR A 32 13.533 3.511 -10.071 1.00 5.32 O ATOM 531 CG2 THR A 32 11.776 5.084 -9.551 1.00 30.43 C ATOM 0 H THR A 32 11.147 2.428 -9.679 1.00 1.20 H new ATOM 0 HA THR A 32 10.841 4.106 -11.997 1.00 43.44 H new ATOM 0 HB THR A 32 12.966 5.055 -11.324 1.00 33.10 H new ATOM 0 HG1 THR A 32 14.151 4.072 -9.557 1.00 5.32 H new ATOM 0 HG21 THR A 32 12.485 5.693 -8.990 1.00 30.43 H new ATOM 0 HG22 THR A 32 11.018 5.728 -9.997 1.00 30.43 H new ATOM 0 HG23 THR A 32 11.298 4.372 -8.878 1.00 30.43 H new ATOM 539 N LYS A 33 12.668 3.242 -13.595 1.00 64.10 N ATOM 540 CA LYS A 33 13.429 2.562 -14.636 1.00 64.51 C ATOM 541 C LYS A 33 14.687 1.920 -14.059 1.00 61.53 C ATOM 542 O LYS A 33 15.133 0.874 -14.531 1.00 50.32 O ATOM 543 CB LYS A 33 13.809 3.546 -15.745 1.00 31.31 C ATOM 544 CG LYS A 33 12.619 4.271 -16.348 1.00 14.43 C ATOM 545 CD LYS A 33 13.032 5.587 -16.986 1.00 63.44 C ATOM 546 CE LYS A 33 13.518 6.584 -15.945 1.00 73.53 C ATOM 547 NZ LYS A 33 13.227 7.988 -16.345 1.00 2.43 N ATOM 0 H LYS A 33 12.428 4.209 -13.812 1.00 64.10 H new ATOM 0 HA LYS A 33 12.801 1.776 -15.056 1.00 64.51 H new ATOM 0 HB2 LYS A 33 14.507 4.281 -15.344 1.00 31.31 H new ATOM 0 HB3 LYS A 33 14.333 3.007 -16.534 1.00 31.31 H new ATOM 0 HG2 LYS A 33 12.146 3.635 -17.097 1.00 14.43 H new ATOM 0 HG3 LYS A 33 11.876 4.459 -15.573 1.00 14.43 H new ATOM 0 HD2 LYS A 33 13.822 5.407 -17.715 1.00 63.44 H new ATOM 0 HD3 LYS A 33 12.187 6.010 -17.529 1.00 63.44 H new ATOM 0 HE2 LYS A 33 13.040 6.372 -14.988 1.00 73.53 H new ATOM 0 HE3 LYS A 33 14.591 6.463 -15.799 1.00 73.53 H new ATOM 0 HZ1 LYS A 33 13.573 8.637 -15.610 1.00 2.43 H new ATOM 0 HZ2 LYS A 33 13.703 8.198 -17.245 1.00 2.43 H new ATOM 0 HZ3 LYS A 33 12.201 8.111 -16.460 1.00 2.43 H new ATOM 561 N GLU A 34 15.253 2.552 -13.036 1.00 33.33 N ATOM 562 CA GLU A 34 16.459 2.040 -12.395 1.00 53.40 C ATOM 563 C GLU A 34 16.320 0.553 -12.083 1.00 62.02 C ATOM 564 O GLU A 34 17.290 -0.202 -12.161 1.00 21.30 O ATOM 565 CB GLU A 34 16.748 2.817 -11.109 1.00 45.42 C ATOM 566 CG GLU A 34 16.840 4.320 -11.314 1.00 4.23 C ATOM 567 CD GLU A 34 17.715 4.998 -10.277 1.00 31.33 C ATOM 568 OE1 GLU A 34 18.198 4.299 -9.361 1.00 12.11 O ATOM 569 OE2 GLU A 34 17.916 6.226 -10.380 1.00 62.33 O ATOM 0 H GLU A 34 14.896 3.419 -12.633 1.00 33.33 H new ATOM 0 HA GLU A 34 17.291 2.172 -13.086 1.00 53.40 H new ATOM 0 HB2 GLU A 34 15.964 2.605 -10.382 1.00 45.42 H new ATOM 0 HB3 GLU A 34 17.684 2.459 -10.681 1.00 45.42 H new ATOM 0 HG2 GLU A 34 17.237 4.524 -12.308 1.00 4.23 H new ATOM 0 HG3 GLU A 34 15.839 4.750 -11.277 1.00 4.23 H new ATOM 576 N LEU A 35 15.108 0.139 -11.730 1.00 4.24 N ATOM 577 CA LEU A 35 14.841 -1.258 -11.405 1.00 44.21 C ATOM 578 C LEU A 35 14.800 -2.112 -12.668 1.00 54.11 C ATOM 579 O LEU A 35 15.375 -3.199 -12.714 1.00 22.32 O ATOM 580 CB LEU A 35 13.518 -1.382 -10.648 1.00 22.04 C ATOM 581 CG LEU A 35 13.596 -2.023 -9.261 1.00 50.53 C ATOM 582 CD1 LEU A 35 14.486 -1.200 -8.343 1.00 25.53 C ATOM 583 CD2 LEU A 35 12.204 -2.172 -8.664 1.00 63.33 C ATOM 0 H LEU A 35 14.295 0.751 -11.662 1.00 4.24 H new ATOM 0 HA LEU A 35 15.650 -1.619 -10.770 1.00 44.21 H new ATOM 0 HB2 LEU A 35 13.088 -0.386 -10.542 1.00 22.04 H new ATOM 0 HB3 LEU A 35 12.827 -1.965 -11.257 1.00 22.04 H new ATOM 0 HG LEU A 35 14.034 -3.016 -9.364 1.00 50.53 H new ATOM 0 HD11 LEU A 35 14.530 -1.671 -7.361 1.00 25.53 H new ATOM 0 HD12 LEU A 35 15.490 -1.144 -8.764 1.00 25.53 H new ATOM 0 HD13 LEU A 35 14.077 -0.194 -8.245 1.00 25.53 H new ATOM 0 HD21 LEU A 35 12.278 -2.630 -7.678 1.00 63.33 H new ATOM 0 HD22 LEU A 35 11.739 -1.190 -8.574 1.00 63.33 H new ATOM 0 HD23 LEU A 35 11.596 -2.803 -9.312 1.00 63.33 H new ATOM 595 N TYR A 36 14.117 -1.612 -13.692 1.00 11.52 N ATOM 596 CA TYR A 36 14.000 -2.329 -14.956 1.00 12.40 C ATOM 597 C TYR A 36 15.369 -2.522 -15.601 1.00 74.13 C ATOM 598 O TYR A 36 15.630 -3.546 -16.233 1.00 20.41 O ATOM 599 CB TYR A 36 13.075 -1.572 -15.912 1.00 24.43 C ATOM 600 CG TYR A 36 13.449 -1.732 -17.368 1.00 50.41 C ATOM 601 CD1 TYR A 36 13.266 -2.943 -18.024 1.00 24.02 C ATOM 602 CD2 TYR A 36 13.985 -0.671 -18.088 1.00 63.42 C ATOM 603 CE1 TYR A 36 13.607 -3.094 -19.354 1.00 52.43 C ATOM 604 CE2 TYR A 36 14.327 -0.812 -19.419 1.00 62.42 C ATOM 605 CZ TYR A 36 14.136 -2.025 -20.048 1.00 23.33 C ATOM 606 OH TYR A 36 14.477 -2.170 -21.373 1.00 71.10 O ATOM 0 H TYR A 36 13.636 -0.713 -13.671 1.00 11.52 H new ATOM 0 HA TYR A 36 13.574 -3.311 -14.750 1.00 12.40 H new ATOM 0 HB2 TYR A 36 12.052 -1.921 -15.768 1.00 24.43 H new ATOM 0 HB3 TYR A 36 13.090 -0.513 -15.656 1.00 24.43 H new ATOM 0 HD1 TYR A 36 12.850 -3.781 -17.485 1.00 24.02 H new ATOM 0 HD2 TYR A 36 14.137 0.280 -17.599 1.00 63.42 H new ATOM 0 HE1 TYR A 36 13.460 -4.043 -19.848 1.00 52.43 H new ATOM 0 HE2 TYR A 36 14.742 0.023 -19.964 1.00 62.42 H new ATOM 0 HH TYR A 36 14.834 -1.323 -21.713 1.00 71.10 H new ATOM 616 N ILE A 37 16.238 -1.531 -15.437 1.00 23.12 N ATOM 617 CA ILE A 37 17.581 -1.592 -16.001 1.00 72.11 C ATOM 618 C ILE A 37 18.483 -2.504 -15.177 1.00 31.15 C ATOM 619 O ILE A 37 19.258 -3.287 -15.725 1.00 0.41 O ATOM 620 CB ILE A 37 18.221 -0.194 -16.083 1.00 50.25 C ATOM 621 CG1 ILE A 37 17.550 0.634 -17.182 1.00 5.13 C ATOM 622 CG2 ILE A 37 19.716 -0.310 -16.338 1.00 43.05 C ATOM 623 CD1 ILE A 37 16.832 1.859 -16.661 1.00 53.13 C ATOM 0 H ILE A 37 16.037 -0.676 -14.918 1.00 23.12 H new ATOM 0 HA ILE A 37 17.482 -1.997 -17.008 1.00 72.11 H new ATOM 0 HB ILE A 37 18.073 0.314 -15.130 1.00 50.25 H new ATOM 0 HG12 ILE A 37 18.305 0.945 -17.904 1.00 5.13 H new ATOM 0 HG13 ILE A 37 16.838 0.005 -17.716 1.00 5.13 H new ATOM 0 HG21 ILE A 37 20.154 0.687 -16.393 1.00 43.05 H new ATOM 0 HG22 ILE A 37 20.182 -0.866 -15.525 1.00 43.05 H new ATOM 0 HG23 ILE A 37 19.885 -0.833 -17.279 1.00 43.05 H new ATOM 0 HD11 ILE A 37 16.380 2.398 -17.494 1.00 53.13 H new ATOM 0 HD12 ILE A 37 16.054 1.554 -15.961 1.00 53.13 H new ATOM 0 HD13 ILE A 37 17.544 2.509 -16.152 1.00 53.13 H new ATOM 635 N GLU A 38 18.374 -2.398 -13.856 1.00 2.12 N ATOM 636 CA GLU A 38 19.180 -3.214 -12.956 1.00 31.44 C ATOM 637 C GLU A 38 18.781 -4.684 -13.051 1.00 20.35 C ATOM 638 O GLU A 38 19.606 -5.544 -13.362 1.00 31.52 O ATOM 639 CB GLU A 38 19.028 -2.725 -11.514 1.00 33.42 C ATOM 640 CG GLU A 38 19.762 -1.426 -11.231 1.00 43.31 C ATOM 641 CD GLU A 38 19.382 -0.819 -9.894 1.00 61.43 C ATOM 642 OE1 GLU A 38 18.677 -1.495 -9.116 1.00 74.42 O ATOM 643 OE2 GLU A 38 19.789 0.330 -9.626 1.00 42.11 O ATOM 0 H GLU A 38 17.736 -1.756 -13.386 1.00 2.12 H new ATOM 0 HA GLU A 38 20.223 -3.118 -13.256 1.00 31.44 H new ATOM 0 HB2 GLU A 38 17.969 -2.589 -11.295 1.00 33.42 H new ATOM 0 HB3 GLU A 38 19.397 -3.496 -10.837 1.00 33.42 H new ATOM 0 HG2 GLU A 38 20.836 -1.609 -11.250 1.00 43.31 H new ATOM 0 HG3 GLU A 38 19.546 -0.711 -12.025 1.00 43.31 H new ATOM 650 N LEU A 39 17.511 -4.965 -12.780 1.00 22.14 N ATOM 651 CA LEU A 39 17.001 -6.331 -12.833 1.00 43.25 C ATOM 652 C LEU A 39 17.308 -6.974 -14.182 1.00 41.22 C ATOM 653 O LEU A 39 17.579 -8.172 -14.263 1.00 5.24 O ATOM 654 CB LEU A 39 15.493 -6.343 -12.581 1.00 74.22 C ATOM 655 CG LEU A 39 15.057 -6.377 -11.116 1.00 23.02 C ATOM 656 CD1 LEU A 39 15.381 -7.727 -10.494 1.00 13.31 C ATOM 657 CD2 LEU A 39 15.725 -5.254 -10.335 1.00 60.31 C ATOM 0 H LEU A 39 16.815 -4.265 -12.521 1.00 22.14 H new ATOM 0 HA LEU A 39 17.498 -6.909 -12.054 1.00 43.25 H new ATOM 0 HB2 LEU A 39 15.060 -5.458 -13.048 1.00 74.22 H new ATOM 0 HB3 LEU A 39 15.067 -7.210 -13.086 1.00 74.22 H new ATOM 0 HG LEU A 39 13.978 -6.230 -11.074 1.00 23.02 H new ATOM 0 HD11 LEU A 39 15.064 -7.733 -9.451 1.00 13.31 H new ATOM 0 HD12 LEU A 39 14.857 -8.513 -11.037 1.00 13.31 H new ATOM 0 HD13 LEU A 39 16.455 -7.904 -10.547 1.00 13.31 H new ATOM 0 HD21 LEU A 39 15.403 -5.293 -9.294 1.00 60.31 H new ATOM 0 HD22 LEU A 39 16.808 -5.370 -10.385 1.00 60.31 H new ATOM 0 HD23 LEU A 39 15.443 -4.293 -10.766 1.00 60.31 H new ATOM 669 N SER A 40 17.265 -6.169 -15.239 1.00 42.01 N ATOM 670 CA SER A 40 17.537 -6.660 -16.585 1.00 41.31 C ATOM 671 C SER A 40 18.939 -7.254 -16.674 1.00 24.24 C ATOM 672 O SER A 40 19.926 -6.529 -16.803 1.00 31.33 O ATOM 673 CB SER A 40 17.385 -5.528 -17.604 1.00 23.24 C ATOM 674 OG SER A 40 16.042 -5.412 -18.041 1.00 24.51 O ATOM 0 H SER A 40 17.044 -5.174 -15.189 1.00 42.01 H new ATOM 0 HA SER A 40 16.814 -7.444 -16.812 1.00 41.31 H new ATOM 0 HB2 SER A 40 17.708 -4.587 -17.158 1.00 23.24 H new ATOM 0 HB3 SER A 40 18.034 -5.715 -18.459 1.00 23.24 H new ATOM 0 HG SER A 40 15.648 -4.593 -17.673 1.00 24.51 H new