USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0614 USER MOD Single : A 4 LYS NZ :NH3+ -169:sc=-0.00561 (180deg=-0.146) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= -0.0774 (180deg=-0.372) USER MOD Single : A 11 ASN : amide:sc= -2.91! C(o=-2.9!,f=-7.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0351 USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= -0.0166 (180deg=-0.196) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.224 K(o=-0.22,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 29 LYS NZ :NH3+ -163:sc= -0.0778 (180deg=-0.357) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.465 -7.774 2.245 1.00 0.95 C HETATM 2 O ACE A 0 12.942 -6.671 2.514 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.130 -9.035 2.718 1.00 1.17 C HETATM 0 H1 ACE A 0 12.442 -9.593 3.353 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.406 -9.645 1.858 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.025 -8.783 3.287 1.00 1.17 H new ATOM 7 N PRO A 1 11.344 -7.909 1.524 1.00 0.84 N ATOM 8 CA PRO A 1 10.578 -6.763 1.026 1.00 0.69 C ATOM 9 C PRO A 1 10.000 -5.920 2.163 1.00 0.57 C ATOM 10 O PRO A 1 9.999 -6.344 3.322 1.00 0.60 O ATOM 11 CB PRO A 1 9.447 -7.406 0.214 1.00 0.75 C ATOM 12 CG PRO A 1 9.862 -8.816 -0.021 1.00 0.91 C ATOM 13 CD PRO A 1 10.724 -9.190 1.145 1.00 0.97 C ATOM 0 HA PRO A 1 11.200 -6.082 0.445 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.503 -7.362 0.757 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.297 -6.881 -0.729 1.00 0.75 H new ATOM 0 HG2 PRO A 1 8.994 -9.472 -0.092 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.410 -8.911 -0.958 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.138 -9.612 1.961 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.471 -9.935 0.872 1.00 0.97 H new ATOM 21 N PRO A 2 9.517 -4.706 1.854 1.00 0.51 N ATOM 22 CA PRO A 2 8.857 -3.845 2.839 1.00 0.47 C ATOM 23 C PRO A 2 7.523 -4.426 3.293 1.00 0.42 C ATOM 24 O PRO A 2 7.069 -5.446 2.770 1.00 0.43 O ATOM 25 CB PRO A 2 8.631 -2.528 2.085 1.00 0.50 C ATOM 26 CG PRO A 2 9.474 -2.611 0.862 1.00 0.55 C ATOM 27 CD PRO A 2 9.580 -4.068 0.531 1.00 0.56 C ATOM 0 HA PRO A 2 9.455 -3.730 3.743 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.580 -2.401 1.827 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.915 -1.673 2.698 1.00 0.50 H new ATOM 0 HG2 PRO A 2 9.023 -2.056 0.039 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.459 -2.178 1.037 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.767 -4.396 -0.116 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.511 -4.299 0.014 1.00 0.56 H new ATOM 35 N THR A 3 6.902 -3.779 4.265 1.00 0.45 N ATOM 36 CA THR A 3 5.603 -4.207 4.757 1.00 0.45 C ATOM 37 C THR A 3 4.517 -3.969 3.707 1.00 0.38 C ATOM 38 O THR A 3 3.962 -2.874 3.600 1.00 0.44 O ATOM 39 CB THR A 3 5.248 -3.484 6.069 1.00 0.57 C ATOM 40 OG1 THR A 3 5.765 -2.145 6.044 1.00 0.63 O ATOM 41 CG2 THR A 3 5.809 -4.230 7.270 1.00 0.70 C ATOM 0 H THR A 3 7.278 -2.953 4.730 1.00 0.45 H new ATOM 0 HA THR A 3 5.658 -5.277 4.958 1.00 0.45 H new ATOM 0 HB THR A 3 4.162 -3.453 6.160 1.00 0.57 H new ATOM 0 HG1 THR A 3 5.534 -1.690 6.881 1.00 0.63 H new ATOM 0 HG21 THR A 3 5.544 -3.699 8.184 1.00 0.70 H new ATOM 0 HG22 THR A 3 5.391 -5.236 7.301 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.894 -4.290 7.186 1.00 0.70 H new ATOM 49 N LYS A 4 4.240 -5.000 2.920 1.00 0.36 N ATOM 50 CA LYS A 4 3.285 -4.895 1.827 1.00 0.32 C ATOM 51 C LYS A 4 1.851 -4.988 2.344 1.00 0.30 C ATOM 52 O LYS A 4 1.537 -5.861 3.156 1.00 0.37 O ATOM 53 CB LYS A 4 3.559 -5.970 0.773 1.00 0.40 C ATOM 54 CG LYS A 4 3.607 -7.382 1.324 1.00 0.54 C ATOM 55 CD LYS A 4 4.348 -8.313 0.384 1.00 0.91 C ATOM 56 CE LYS A 4 3.613 -8.497 -0.936 1.00 1.42 C ATOM 57 NZ LYS A 4 2.305 -9.182 -0.760 1.00 1.96 N ATOM 0 H LYS A 4 4.665 -5.922 3.020 1.00 0.36 H new ATOM 0 HA LYS A 4 3.406 -3.918 1.358 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.786 -5.917 0.007 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.508 -5.750 0.284 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.097 -7.379 2.298 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.593 -7.749 1.479 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.344 -7.915 0.191 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.479 -9.283 0.864 1.00 0.91 H new ATOM 0 HE2 LYS A 4 3.452 -7.523 -1.399 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.235 -9.076 -1.619 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 1.927 -9.452 -1.690 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 2.435 -10.034 -0.178 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 1.637 -8.539 -0.288 1.00 1.96 H new ATOM 71 N PRO A 5 0.967 -4.080 1.902 1.00 0.29 N ATOM 72 CA PRO A 5 -0.425 -4.049 2.339 1.00 0.33 C ATOM 73 C PRO A 5 -1.301 -4.991 1.513 1.00 0.33 C ATOM 74 O PRO A 5 -0.873 -5.492 0.471 1.00 0.42 O ATOM 75 CB PRO A 5 -0.835 -2.582 2.115 1.00 0.38 C ATOM 76 CG PRO A 5 0.314 -1.915 1.414 1.00 0.44 C ATOM 77 CD PRO A 5 1.229 -3.005 0.940 1.00 0.36 C ATOM 0 HA PRO A 5 -0.545 -4.379 3.371 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.743 -2.521 1.514 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.047 -2.090 3.064 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.041 -1.317 0.575 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.837 -1.238 2.089 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.002 -3.310 -0.081 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.273 -2.693 0.954 1.00 0.36 H new ATOM 85 N THR A 6 -2.517 -5.242 1.980 1.00 0.41 N ATOM 86 CA THR A 6 -3.435 -6.120 1.268 1.00 0.48 C ATOM 87 C THR A 6 -4.012 -5.403 0.051 1.00 0.36 C ATOM 88 O THR A 6 -4.147 -4.177 0.050 1.00 0.34 O ATOM 89 CB THR A 6 -4.583 -6.613 2.181 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.336 -7.643 1.529 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.516 -5.476 2.561 1.00 0.74 C ATOM 0 H THR A 6 -2.889 -4.851 2.846 1.00 0.41 H new ATOM 0 HA THR A 6 -2.869 -6.993 0.943 1.00 0.48 H new ATOM 0 HB THR A 6 -4.129 -7.011 3.089 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.057 -7.945 2.120 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.311 -5.857 3.202 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.956 -4.708 3.094 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.952 -5.046 1.659 1.00 0.74 H new ATOM 99 N LYS A 7 -4.339 -6.167 -0.977 1.00 0.36 N ATOM 100 CA LYS A 7 -4.860 -5.597 -2.211 1.00 0.30 C ATOM 101 C LYS A 7 -6.369 -5.413 -2.128 1.00 0.28 C ATOM 102 O LYS A 7 -7.088 -6.289 -1.637 1.00 0.37 O ATOM 103 CB LYS A 7 -4.495 -6.467 -3.418 1.00 0.38 C ATOM 104 CG LYS A 7 -3.129 -6.156 -4.013 1.00 0.52 C ATOM 105 CD LYS A 7 -2.029 -6.196 -2.967 1.00 0.64 C ATOM 106 CE LYS A 7 -0.661 -5.937 -3.572 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.331 -6.903 -4.652 1.00 1.68 N ATOM 0 H LYS A 7 -4.254 -7.183 -0.983 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.399 -4.618 -2.344 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.520 -7.515 -3.119 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.254 -6.338 -4.189 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.905 -6.874 -4.802 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.152 -5.170 -4.477 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.232 -5.451 -2.198 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.030 -7.169 -2.476 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.629 -4.923 -3.972 1.00 0.88 H new ATOM 0 HE3 LYS A 7 0.097 -5.996 -2.791 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.687 -6.857 -4.859 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.579 -7.865 -4.345 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.870 -6.663 -5.509 1.00 1.68 H new ATOM 121 N PRO A 8 -6.864 -4.264 -2.600 1.00 0.30 N ATOM 122 CA PRO A 8 -8.284 -3.956 -2.573 1.00 0.36 C ATOM 123 C PRO A 8 -9.066 -4.675 -3.668 1.00 0.28 C ATOM 124 O PRO A 8 -9.154 -4.197 -4.800 1.00 0.35 O ATOM 125 CB PRO A 8 -8.335 -2.446 -2.784 1.00 0.55 C ATOM 126 CG PRO A 8 -7.059 -2.074 -3.454 1.00 0.73 C ATOM 127 CD PRO A 8 -6.066 -3.176 -3.190 1.00 0.37 C ATOM 0 HA PRO A 8 -8.744 -4.283 -1.640 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.192 -2.168 -3.398 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.441 -1.924 -1.833 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.213 -1.946 -4.525 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.688 -1.124 -3.069 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.577 -3.497 -4.110 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.281 -2.847 -2.510 1.00 0.37 H new ATOM 135 N GLY A 9 -9.607 -5.837 -3.336 1.00 0.31 N ATOM 136 CA GLY A 9 -10.454 -6.550 -4.270 1.00 0.37 C ATOM 137 C GLY A 9 -11.915 -6.289 -3.997 1.00 0.47 C ATOM 138 O GLY A 9 -12.589 -5.587 -4.751 1.00 0.51 O ATOM 0 H GLY A 9 -9.475 -6.300 -2.437 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.212 -6.246 -5.288 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.255 -7.619 -4.201 1.00 0.37 H new ATOM 142 N ASP A 10 -12.397 -6.844 -2.902 1.00 0.62 N ATOM 143 CA ASP A 10 -13.750 -6.590 -2.438 1.00 0.82 C ATOM 144 C ASP A 10 -13.726 -5.512 -1.364 1.00 0.85 C ATOM 145 O ASP A 10 -14.763 -5.032 -0.913 1.00 1.09 O ATOM 146 CB ASP A 10 -14.372 -7.869 -1.882 1.00 1.05 C ATOM 147 CG ASP A 10 -13.752 -8.297 -0.570 1.00 1.81 C ATOM 148 OD1 ASP A 10 -12.567 -8.690 -0.568 1.00 2.41 O ATOM 149 OD2 ASP A 10 -14.448 -8.248 0.465 1.00 2.32 O ATOM 0 H ASP A 10 -11.865 -7.482 -2.310 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.355 -6.249 -3.279 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -15.442 -7.716 -1.741 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -14.258 -8.671 -2.612 1.00 1.05 H new ATOM 154 N ASN A 11 -12.519 -5.146 -0.955 1.00 0.71 N ATOM 155 CA ASN A 11 -12.323 -4.062 -0.003 1.00 0.81 C ATOM 156 C ASN A 11 -11.865 -2.814 -0.742 1.00 0.62 C ATOM 157 O ASN A 11 -11.306 -1.895 -0.156 1.00 0.71 O ATOM 158 CB ASN A 11 -11.309 -4.445 1.084 1.00 1.00 C ATOM 159 CG ASN A 11 -9.927 -4.764 0.539 1.00 1.72 C ATOM 160 OD1 ASN A 11 -9.101 -3.877 0.343 1.00 2.31 O ATOM 161 ND2 ASN A 11 -9.657 -6.038 0.317 1.00 2.49 N ATOM 0 H ASN A 11 -11.655 -5.588 -1.270 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.273 -3.863 0.493 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.229 -3.626 1.799 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.684 -5.310 1.631 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -8.737 -6.312 -0.029 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -10.368 -6.748 0.491 1.00 2.49 H new ATOM 168 N ALA A 12 -12.138 -2.787 -2.042 1.00 0.42 N ATOM 169 CA ALA A 12 -11.747 -1.673 -2.900 1.00 0.31 C ATOM 170 C ALA A 12 -12.681 -0.483 -2.722 1.00 0.32 C ATOM 171 O ALA A 12 -12.761 0.395 -3.586 1.00 0.40 O ATOM 172 CB ALA A 12 -11.731 -2.120 -4.352 1.00 0.32 C ATOM 0 H ALA A 12 -12.634 -3.533 -2.530 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.745 -1.355 -2.611 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.438 -1.284 -4.987 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.018 -2.935 -4.474 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.725 -2.462 -4.638 1.00 0.32 H new ATOM 178 N THR A 13 -13.379 -0.469 -1.598 1.00 0.36 N ATOM 179 CA THR A 13 -14.259 0.625 -1.235 1.00 0.43 C ATOM 180 C THR A 13 -13.478 1.926 -1.153 1.00 0.33 C ATOM 181 O THR A 13 -12.297 1.914 -0.813 1.00 0.24 O ATOM 182 CB THR A 13 -14.919 0.363 0.129 1.00 0.56 C ATOM 183 OG1 THR A 13 -13.911 0.155 1.127 1.00 0.59 O ATOM 184 CG2 THR A 13 -15.831 -0.846 0.073 1.00 0.74 C ATOM 0 H THR A 13 -13.349 -1.221 -0.910 1.00 0.36 H new ATOM 0 HA THR A 13 -15.028 0.701 -2.003 1.00 0.43 H new ATOM 0 HB THR A 13 -15.519 1.236 0.386 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.338 -0.010 1.994 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.283 -1.006 1.052 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.615 -0.677 -0.665 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.252 -1.726 -0.208 1.00 0.74 H new ATOM 192 N PRO A 14 -14.118 3.065 -1.455 1.00 0.40 N ATOM 193 CA PRO A 14 -13.466 4.375 -1.377 1.00 0.38 C ATOM 194 C PRO A 14 -12.778 4.599 -0.032 1.00 0.30 C ATOM 195 O PRO A 14 -11.720 5.228 0.038 1.00 0.32 O ATOM 196 CB PRO A 14 -14.624 5.356 -1.553 1.00 0.52 C ATOM 197 CG PRO A 14 -15.657 4.606 -2.317 1.00 0.68 C ATOM 198 CD PRO A 14 -15.520 3.166 -1.907 1.00 0.56 C ATOM 0 HA PRO A 14 -12.678 4.485 -2.122 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -15.010 5.687 -0.589 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.306 6.248 -2.092 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.656 4.981 -2.093 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.507 4.721 -3.390 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.218 2.908 -1.110 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.723 2.491 -2.739 1.00 0.56 H new ATOM 206 N GLU A 15 -13.379 4.064 1.026 1.00 0.34 N ATOM 207 CA GLU A 15 -12.836 4.199 2.369 1.00 0.38 C ATOM 208 C GLU A 15 -11.516 3.447 2.515 1.00 0.32 C ATOM 209 O GLU A 15 -10.506 4.019 2.932 1.00 0.39 O ATOM 210 CB GLU A 15 -13.842 3.691 3.393 1.00 0.53 C ATOM 211 CG GLU A 15 -15.018 4.628 3.599 1.00 0.69 C ATOM 212 CD GLU A 15 -14.591 5.975 4.140 1.00 1.65 C ATOM 213 OE1 GLU A 15 -14.234 6.058 5.333 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.621 6.965 3.375 1.00 2.44 O ATOM 0 H GLU A 15 -14.247 3.530 0.976 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.642 5.257 2.547 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.214 2.718 3.074 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.335 3.541 4.346 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.539 4.768 2.652 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.728 4.171 4.288 1.00 0.69 H new ATOM 221 N LYS A 16 -11.526 2.172 2.152 1.00 0.27 N ATOM 222 CA LYS A 16 -10.368 1.312 2.352 1.00 0.26 C ATOM 223 C LYS A 16 -9.324 1.587 1.273 1.00 0.19 C ATOM 224 O LYS A 16 -8.122 1.524 1.525 1.00 0.25 O ATOM 225 CB LYS A 16 -10.811 -0.159 2.337 1.00 0.30 C ATOM 226 CG LYS A 16 -9.869 -1.123 3.056 1.00 0.44 C ATOM 227 CD LYS A 16 -8.578 -1.356 2.286 1.00 1.16 C ATOM 228 CE LYS A 16 -7.680 -2.365 2.982 1.00 1.17 C ATOM 229 NZ LYS A 16 -7.307 -1.928 4.353 1.00 1.80 N ATOM 0 H LYS A 16 -12.324 1.710 1.717 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.915 1.524 3.320 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.798 -0.230 2.794 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.915 -0.481 1.301 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.633 -0.727 4.044 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -10.375 -2.076 3.207 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -8.812 -1.710 1.282 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -8.046 -0.411 2.175 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.189 -3.327 3.034 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -6.776 -2.514 2.391 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -6.553 -2.543 4.720 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -6.968 -0.945 4.324 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -8.138 -1.990 4.975 1.00 1.80 H new ATOM 243 N LEU A 17 -9.794 1.924 0.080 1.00 0.14 N ATOM 244 CA LEU A 17 -8.918 2.221 -1.043 1.00 0.13 C ATOM 245 C LEU A 17 -8.009 3.396 -0.715 1.00 0.15 C ATOM 246 O LEU A 17 -6.806 3.352 -0.969 1.00 0.19 O ATOM 247 CB LEU A 17 -9.758 2.544 -2.279 1.00 0.18 C ATOM 248 CG LEU A 17 -8.979 2.801 -3.572 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.254 1.546 -4.034 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.922 3.299 -4.650 1.00 0.36 C ATOM 0 H LEU A 17 -10.788 1.999 -0.135 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.297 1.348 -1.244 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.447 1.717 -2.452 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.364 3.424 -2.062 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.227 3.565 -3.376 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.709 1.758 -4.954 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.553 1.226 -3.263 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.979 0.753 -4.216 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.362 3.480 -5.568 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.691 2.549 -4.836 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.392 4.226 -4.322 1.00 0.36 H new ATOM 262 N ALA A 18 -8.590 4.438 -0.134 1.00 0.16 N ATOM 263 CA ALA A 18 -7.831 5.617 0.258 1.00 0.21 C ATOM 264 C ALA A 18 -6.821 5.271 1.344 1.00 0.20 C ATOM 265 O ALA A 18 -5.756 5.881 1.432 1.00 0.23 O ATOM 266 CB ALA A 18 -8.774 6.709 0.738 1.00 0.27 C ATOM 0 H ALA A 18 -9.587 4.490 0.076 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.284 5.982 -0.611 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.196 7.586 1.029 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.460 6.976 -0.066 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.342 6.348 1.595 1.00 0.27 H new ATOM 272 N LYS A 19 -7.157 4.278 2.157 1.00 0.19 N ATOM 273 CA LYS A 19 -6.272 3.833 3.220 1.00 0.22 C ATOM 274 C LYS A 19 -5.118 3.030 2.630 1.00 0.22 C ATOM 275 O LYS A 19 -3.971 3.169 3.053 1.00 0.27 O ATOM 276 CB LYS A 19 -7.044 2.990 4.236 1.00 0.29 C ATOM 277 CG LYS A 19 -6.316 2.810 5.556 1.00 0.43 C ATOM 278 CD LYS A 19 -6.138 4.139 6.269 1.00 1.34 C ATOM 279 CE LYS A 19 -5.466 3.964 7.618 1.00 1.73 C ATOM 280 NZ LYS A 19 -5.382 5.247 8.359 1.00 2.54 N ATOM 0 H LYS A 19 -8.037 3.766 2.099 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.868 4.706 3.734 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -8.010 3.458 4.425 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.244 2.009 3.804 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -6.875 2.125 6.193 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.341 2.356 5.378 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -5.541 4.808 5.649 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.110 4.613 6.405 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -6.022 3.237 8.210 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -4.464 3.559 7.476 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -4.917 5.089 9.276 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -4.830 5.932 7.805 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -6.340 5.620 8.516 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.431 2.201 1.639 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.416 1.449 0.912 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.078 0.511 -0.106 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.101 -0.287 -0.949 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.113 -0.194 -2.334 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.231 -0.922 -3.108 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.313 -1.764 -2.500 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.410 -2.511 -3.251 1.00 0.48 O HETATM 302 CM 0A1 A 20 -1.832 -2.610 -4.618 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.284 -1.867 -1.127 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.172 -1.135 -0.361 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.464 2.410 0.213 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.251 2.224 0.238 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -2.807 -3.095 -4.664 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -1.902 -1.612 -5.050 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.108 -3.199 -5.181 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.730 -0.182 0.426 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.712 1.101 -0.767 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.419 2.057 1.431 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.561 -2.525 -0.645 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.257 -0.835 -4.194 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.142 -1.225 0.725 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.832 0.466 -2.820 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.848 0.843 1.617 1.00 0.22 H new ATOM 318 N GLN A 21 -4.026 3.451 -0.390 1.00 0.21 N ATOM 319 CA GLN A 21 -3.227 4.486 -1.037 1.00 0.26 C ATOM 320 C GLN A 21 -2.323 5.177 -0.029 1.00 0.29 C ATOM 321 O GLN A 21 -1.143 5.415 -0.297 1.00 0.34 O ATOM 322 CB GLN A 21 -4.132 5.518 -1.708 1.00 0.27 C ATOM 323 CG GLN A 21 -4.923 4.955 -2.873 1.00 0.30 C ATOM 324 CD GLN A 21 -4.034 4.332 -3.932 1.00 1.32 C ATOM 325 OE1 GLN A 21 -2.889 4.747 -4.127 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.550 3.331 -4.623 1.00 1.78 N ATOM 0 H GLN A 21 -5.033 3.601 -0.445 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.607 4.008 -1.796 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.824 5.920 -0.968 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.523 6.351 -2.060 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.623 4.205 -2.504 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.516 5.751 -3.324 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.501 3.016 -4.432 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -3.997 2.873 -5.347 1.00 1.78 H new ATOM 335 N ALA A 22 -2.886 5.489 1.128 1.00 0.27 N ATOM 336 CA ALA A 22 -2.138 6.128 2.200 1.00 0.33 C ATOM 337 C ALA A 22 -0.997 5.236 2.683 1.00 0.31 C ATOM 338 O ALA A 22 0.092 5.721 2.996 1.00 0.34 O ATOM 339 CB ALA A 22 -3.063 6.479 3.357 1.00 0.38 C ATOM 0 H ALA A 22 -3.865 5.309 1.350 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.704 7.047 1.806 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.488 6.956 4.151 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.838 7.162 3.009 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.526 5.570 3.741 1.00 0.38 H new ATOM 345 N ASP A 23 -1.244 3.931 2.734 1.00 0.28 N ATOM 346 CA ASP A 23 -0.224 2.983 3.167 1.00 0.28 C ATOM 347 C ASP A 23 0.805 2.773 2.065 1.00 0.24 C ATOM 348 O ASP A 23 1.976 2.523 2.337 1.00 0.24 O ATOM 349 CB ASP A 23 -0.849 1.644 3.562 1.00 0.30 C ATOM 350 CG ASP A 23 0.060 0.831 4.464 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.088 0.898 5.700 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.932 0.109 3.933 1.00 0.55 O ATOM 0 H ASP A 23 -2.137 3.507 2.482 1.00 0.28 H new ATOM 0 HA ASP A 23 0.272 3.400 4.043 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.796 1.823 4.070 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.073 1.070 2.663 1.00 0.30 H new ATOM 357 N LEU A 24 0.367 2.893 0.814 1.00 0.24 N ATOM 358 CA LEU A 24 1.272 2.800 -0.325 1.00 0.22 C ATOM 359 C LEU A 24 2.300 3.917 -0.286 1.00 0.23 C ATOM 360 O LEU A 24 3.439 3.733 -0.707 1.00 0.22 O ATOM 361 CB LEU A 24 0.506 2.857 -1.646 1.00 0.26 C ATOM 362 CG LEU A 24 -0.279 1.597 -2.003 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.995 1.791 -3.325 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.642 0.388 -2.068 1.00 0.27 C ATOM 0 H LEU A 24 -0.609 3.055 0.565 1.00 0.24 H new ATOM 0 HA LEU A 24 1.783 1.839 -0.259 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.187 3.698 -1.609 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.214 3.063 -2.449 1.00 0.26 H new ATOM 0 HG LEU A 24 -1.019 1.416 -1.224 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.553 0.888 -3.573 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.683 2.632 -3.246 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.264 1.993 -4.108 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.061 -0.498 -2.324 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.406 0.553 -2.828 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.119 0.242 -1.099 1.00 0.27 H new ATOM 376 N ALA A 25 1.898 5.069 0.238 1.00 0.26 N ATOM 377 CA ALA A 25 2.808 6.195 0.392 1.00 0.30 C ATOM 378 C ALA A 25 3.931 5.841 1.358 1.00 0.28 C ATOM 379 O ALA A 25 5.009 6.430 1.328 1.00 0.33 O ATOM 380 CB ALA A 25 2.054 7.427 0.867 1.00 0.37 C ATOM 0 H ALA A 25 0.948 5.247 0.563 1.00 0.26 H new ATOM 0 HA ALA A 25 3.251 6.421 -0.578 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.749 8.259 0.977 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.288 7.688 0.137 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.584 7.218 1.828 1.00 0.37 H new ATOM 386 N LYS A 26 3.659 4.872 2.213 1.00 0.26 N ATOM 387 CA LYS A 26 4.642 4.365 3.153 1.00 0.28 C ATOM 388 C LYS A 26 5.407 3.208 2.522 1.00 0.22 C ATOM 389 O LYS A 26 6.638 3.172 2.542 1.00 0.22 O ATOM 390 CB LYS A 26 3.943 3.884 4.425 1.00 0.38 C ATOM 391 CG LYS A 26 3.017 4.916 5.046 1.00 0.49 C ATOM 392 CD LYS A 26 2.254 4.329 6.222 1.00 1.26 C ATOM 393 CE LYS A 26 1.224 5.303 6.771 1.00 1.78 C ATOM 394 NZ LYS A 26 0.452 4.715 7.898 1.00 2.48 N ATOM 0 H LYS A 26 2.750 4.414 2.275 1.00 0.26 H new ATOM 0 HA LYS A 26 5.339 5.164 3.406 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.369 2.987 4.195 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.698 3.600 5.158 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.597 5.777 5.378 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.314 5.276 4.295 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.756 3.411 5.910 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.955 4.059 7.011 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.725 6.210 7.108 1.00 1.78 H new ATOM 0 HE3 LYS A 26 0.539 5.595 5.975 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 -0.240 5.410 8.245 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 -0.047 3.864 7.570 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.102 4.460 8.668 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.657 2.275 1.945 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.226 1.074 1.349 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.110 0.138 0.867 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.617 -1.047 0.070 1.00 0.22 C HETATM 412 CD1 0A1 A 27 5.169 -2.151 0.703 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.641 -3.231 -0.024 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.562 -3.214 -1.400 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.022 -4.305 -2.121 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.301 -4.429 -3.356 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.014 -2.123 -2.048 1.00 1.02 C HETATM 418 CD2 0A1 A 27 4.550 -1.055 -1.318 1.00 1.06 C HETATM 419 C 0A1 A 27 6.160 1.398 0.193 1.00 0.15 C HETATM 420 O 0A1 A 27 7.302 0.963 0.183 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.240 -4.565 -3.146 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.441 -3.526 -3.951 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.674 -5.290 -3.910 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.554 -0.226 1.731 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.410 0.706 0.254 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.645 2.391 1.992 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 4.950 -2.110 -3.136 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 6.073 -4.090 0.489 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 4.121 -0.198 -1.838 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 5.232 -2.169 1.791 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.812 0.577 2.122 1.00 0.19 H new ATOM 432 N GLN A 28 5.670 2.158 -0.779 1.00 0.15 N ATOM 433 CA GLN A 28 6.444 2.461 -1.979 1.00 0.22 C ATOM 434 C GLN A 28 7.678 3.287 -1.636 1.00 0.27 C ATOM 435 O GLN A 28 8.723 3.149 -2.270 1.00 0.36 O ATOM 436 CB GLN A 28 5.571 3.186 -3.006 1.00 0.27 C ATOM 437 CG GLN A 28 4.365 2.367 -3.444 1.00 0.37 C ATOM 438 CD GLN A 28 3.468 3.101 -4.420 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.375 4.332 -4.401 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.795 2.349 -5.275 1.00 0.38 N ATOM 0 H GLN A 28 4.740 2.576 -0.761 1.00 0.15 H new ATOM 0 HA GLN A 28 6.782 1.522 -2.416 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.228 4.130 -2.582 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.175 3.430 -3.880 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.710 1.441 -3.904 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.784 2.089 -2.565 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.902 1.335 -5.256 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.169 2.783 -5.953 1.00 0.38 H new ATOM 449 N LYS A 29 7.552 4.130 -0.620 1.00 0.26 N ATOM 450 CA LYS A 29 8.668 4.910 -0.130 1.00 0.36 C ATOM 451 C LYS A 29 9.736 3.990 0.462 1.00 0.43 C ATOM 452 O LYS A 29 10.916 4.080 0.118 1.00 0.55 O ATOM 453 CB LYS A 29 8.171 5.901 0.921 1.00 0.38 C ATOM 454 CG LYS A 29 9.253 6.813 1.446 1.00 0.53 C ATOM 455 CD LYS A 29 8.720 7.752 2.516 1.00 0.84 C ATOM 456 CE LYS A 29 9.819 8.635 3.084 1.00 1.50 C ATOM 457 NZ LYS A 29 10.930 7.835 3.663 1.00 2.36 N ATOM 0 H LYS A 29 6.678 4.288 -0.119 1.00 0.26 H new ATOM 0 HA LYS A 29 9.115 5.462 -0.957 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.374 6.506 0.490 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.737 5.348 1.754 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.066 6.215 1.858 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.670 7.395 0.624 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.933 8.376 2.093 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.268 7.170 3.319 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.209 9.281 2.297 1.00 1.50 H new ATOM 0 HE3 LYS A 29 9.401 9.285 3.853 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.506 8.439 4.283 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.538 7.045 4.215 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 11.524 7.460 2.896 1.00 2.36 H new ATOM 471 N ASP A 30 9.304 3.096 1.346 1.00 0.41 N ATOM 472 CA ASP A 30 10.201 2.122 1.962 1.00 0.52 C ATOM 473 C ASP A 30 10.731 1.150 0.909 1.00 0.49 C ATOM 474 O ASP A 30 11.849 0.646 1.015 1.00 0.61 O ATOM 475 CB ASP A 30 9.470 1.366 3.078 1.00 0.57 C ATOM 476 CG ASP A 30 10.392 0.479 3.893 1.00 0.71 C ATOM 477 OD1 ASP A 30 10.053 -0.704 4.104 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.474 0.950 4.296 1.00 0.94 O ATOM 0 H ASP A 30 8.334 3.025 1.653 1.00 0.41 H new ATOM 0 HA ASP A 30 11.049 2.649 2.399 1.00 0.52 H new ATOM 0 HB2 ASP A 30 8.987 2.084 3.740 1.00 0.57 H new ATOM 0 HB3 ASP A 30 8.681 0.755 2.640 1.00 0.57 H new ATOM 483 N LEU A 31 9.917 0.904 -0.112 1.00 0.37 N ATOM 484 CA LEU A 31 10.294 0.057 -1.235 1.00 0.41 C ATOM 485 C LEU A 31 11.480 0.658 -1.986 1.00 0.58 C ATOM 486 O LEU A 31 12.389 -0.060 -2.401 1.00 0.65 O ATOM 487 CB LEU A 31 9.099 -0.100 -2.184 1.00 0.39 C ATOM 488 CG LEU A 31 9.271 -1.107 -3.323 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.147 -2.532 -2.809 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.248 -0.843 -4.415 1.00 1.33 C ATOM 0 H LEU A 31 8.975 1.288 -0.183 1.00 0.37 H new ATOM 0 HA LEU A 31 10.587 -0.922 -0.855 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.230 -0.393 -1.595 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.876 0.874 -2.618 1.00 0.39 H new ATOM 0 HG LEU A 31 10.270 -0.985 -3.742 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.273 -3.230 -3.637 1.00 1.16 H new ATOM 0 HD12 LEU A 31 9.916 -2.716 -2.059 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.163 -2.673 -2.362 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.380 -1.566 -5.220 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.243 -0.938 -4.003 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.385 0.165 -4.806 1.00 1.33 H new ATOM 502 N ALA A 32 11.460 1.976 -2.151 1.00 0.66 N ATOM 503 CA ALA A 32 12.547 2.687 -2.811 1.00 0.86 C ATOM 504 C ALA A 32 13.834 2.602 -1.996 1.00 0.94 C ATOM 505 O ALA A 32 14.931 2.528 -2.554 1.00 1.08 O ATOM 506 CB ALA A 32 12.162 4.140 -3.049 1.00 0.96 C ATOM 0 H ALA A 32 10.698 2.576 -1.835 1.00 0.66 H new ATOM 0 HA ALA A 32 12.727 2.210 -3.775 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.984 4.658 -3.543 1.00 0.96 H new ATOM 0 HB2 ALA A 32 11.275 4.183 -3.681 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.951 4.622 -2.094 1.00 0.96 H new ATOM 512 N ASP A 33 13.696 2.618 -0.673 1.00 0.91 N ATOM 513 CA ASP A 33 14.844 2.491 0.223 1.00 1.06 C ATOM 514 C ASP A 33 15.362 1.058 0.216 1.00 1.02 C ATOM 515 O ASP A 33 16.571 0.820 0.232 1.00 1.18 O ATOM 516 CB ASP A 33 14.465 2.910 1.646 1.00 1.12 C ATOM 517 CG ASP A 33 15.589 2.693 2.643 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.585 3.449 2.595 1.00 1.46 O ATOM 519 OD2 ASP A 33 15.490 1.768 3.478 1.00 1.38 O ATOM 0 H ASP A 33 12.800 2.718 -0.196 1.00 0.91 H new ATOM 0 HA ASP A 33 15.634 3.152 -0.133 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.183 3.963 1.647 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.589 2.345 1.965 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.433 0.110 0.194 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.766 -1.303 0.091 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.490 -2.141 0.168 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.693 -3.593 -0.193 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.047 -4.146 -1.288 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.238 -5.464 -1.635 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.087 -6.256 -0.880 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.302 -7.585 -1.217 1.00 1.11 O HETATM 532 CM 0A1 A 34 13.154 -8.131 -1.886 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.739 -5.722 0.212 1.00 1.52 C HETATM 534 CD2 0A1 A 34 14.541 -4.402 0.547 1.00 1.45 C HETATM 535 C 0A1 A 34 15.516 -1.590 -1.210 1.00 0.88 C HETATM 536 O 0A1 A 34 16.532 -2.288 -1.214 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 12.287 -8.070 -1.229 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 12.960 -7.564 -2.796 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.343 -9.174 -2.141 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.087 -2.080 1.179 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.743 -1.711 -0.499 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.460 0.398 0.300 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 15.408 -6.343 0.807 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.724 -5.883 -2.500 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.060 -3.985 1.410 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.377 -3.527 -1.884 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.419 -1.571 0.922 1.00 0.82 H new HETATM 548 N NH2 A 35 15.022 -1.045 -2.310 1.00 1.14 N TER 551 NH2 A 35