USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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 47:sc= 0.0591 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -121:sc= 0.778 (180deg=-1.88!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -173:sc=-0.00676 (180deg=-0.114) USER MOD Single : A 21 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.72) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.333 K(o=-0.33,f=-0.88) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= -0.0196 (180deg=-0.186) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.007 -6.233 2.463 1.00 0.95 C HETATM 2 O ACE A 0 13.213 -5.151 3.018 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.893 -7.415 2.739 1.00 1.17 C HETATM 0 H1 ACE A 0 13.296 -8.228 3.152 1.00 1.17 H new HETATM 0 H2 ACE A 0 14.361 -7.743 1.811 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.665 -7.132 3.455 1.00 1.17 H new ATOM 7 N PRO A 1 12.001 -6.411 1.591 1.00 0.84 N ATOM 8 CA PRO A 1 11.059 -5.344 1.252 1.00 0.69 C ATOM 9 C PRO A 1 10.236 -4.886 2.454 1.00 0.57 C ATOM 10 O PRO A 1 10.049 -5.638 3.417 1.00 0.60 O ATOM 11 CB PRO A 1 10.152 -5.969 0.188 1.00 0.75 C ATOM 12 CG PRO A 1 10.332 -7.442 0.308 1.00 0.91 C ATOM 13 CD PRO A 1 11.710 -7.662 0.866 1.00 0.97 C ATOM 0 HA PRO A 1 11.579 -4.451 0.906 1.00 0.69 H new ATOM 0 HB2 PRO A 1 9.111 -5.689 0.349 1.00 0.75 H new ATOM 0 HB3 PRO A 1 10.424 -5.623 -0.809 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.575 -7.873 0.964 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.225 -7.926 -0.663 1.00 0.91 H new ATOM 0 HD2 PRO A 1 11.739 -8.525 1.531 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.437 -7.844 0.075 1.00 0.97 H new ATOM 21 N PRO A 2 9.744 -3.641 2.410 1.00 0.51 N ATOM 22 CA PRO A 2 8.945 -3.057 3.492 1.00 0.47 C ATOM 23 C PRO A 2 7.576 -3.715 3.632 1.00 0.42 C ATOM 24 O PRO A 2 7.200 -4.574 2.832 1.00 0.43 O ATOM 25 CB PRO A 2 8.788 -1.595 3.067 1.00 0.50 C ATOM 26 CG PRO A 2 8.978 -1.591 1.592 1.00 0.55 C ATOM 27 CD PRO A 2 9.939 -2.702 1.293 1.00 0.56 C ATOM 0 HA PRO A 2 9.423 -3.189 4.463 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.805 -1.210 3.338 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.525 -0.961 3.560 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.030 -1.746 1.077 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.372 -0.633 1.253 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.723 -3.171 0.333 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.967 -2.341 1.248 1.00 0.56 H new ATOM 35 N THR A 3 6.838 -3.304 4.652 1.00 0.45 N ATOM 36 CA THR A 3 5.513 -3.837 4.913 1.00 0.45 C ATOM 37 C THR A 3 4.546 -3.509 3.775 1.00 0.38 C ATOM 38 O THR A 3 4.151 -2.356 3.593 1.00 0.44 O ATOM 39 CB THR A 3 4.957 -3.286 6.241 1.00 0.57 C ATOM 40 OG1 THR A 3 5.241 -1.885 6.355 1.00 0.63 O ATOM 41 CG2 THR A 3 5.551 -4.026 7.429 1.00 0.70 C ATOM 0 H THR A 3 7.141 -2.594 5.319 1.00 0.45 H new ATOM 0 HA THR A 3 5.606 -4.921 4.985 1.00 0.45 H new ATOM 0 HB THR A 3 3.878 -3.437 6.242 1.00 0.57 H new ATOM 0 HG1 THR A 3 5.014 -1.436 5.514 1.00 0.63 H new ATOM 0 HG21 THR A 3 5.142 -3.618 8.353 1.00 0.70 H new ATOM 0 HG22 THR A 3 5.303 -5.085 7.359 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.634 -3.906 7.427 1.00 0.70 H new ATOM 49 N LYS A 4 4.173 -4.523 3.005 1.00 0.36 N ATOM 50 CA LYS A 4 3.265 -4.330 1.889 1.00 0.32 C ATOM 51 C LYS A 4 1.821 -4.590 2.313 1.00 0.30 C ATOM 52 O LYS A 4 1.556 -5.484 3.121 1.00 0.37 O ATOM 53 CB LYS A 4 3.663 -5.226 0.723 1.00 0.40 C ATOM 54 CG LYS A 4 3.651 -6.708 1.023 1.00 0.54 C ATOM 55 CD LYS A 4 4.088 -7.470 -0.203 1.00 0.91 C ATOM 56 CE LYS A 4 3.861 -8.964 -0.062 1.00 1.42 C ATOM 57 NZ LYS A 4 4.328 -9.704 -1.263 1.00 1.96 N ATOM 0 H LYS A 4 4.486 -5.485 3.135 1.00 0.36 H new ATOM 0 HA LYS A 4 3.333 -3.292 1.562 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.987 -5.034 -0.110 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.663 -4.945 0.394 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.317 -6.927 1.858 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.651 -7.022 1.323 1.00 0.54 H new ATOM 0 HD2 LYS A 4 3.542 -7.102 -1.071 1.00 0.91 H new ATOM 0 HD3 LYS A 4 5.145 -7.281 -0.388 1.00 0.91 H new ATOM 0 HE2 LYS A 4 4.387 -9.331 0.819 1.00 1.42 H new ATOM 0 HE3 LYS A 4 2.800 -9.158 0.096 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.157 -10.722 -1.132 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.808 -9.371 -2.100 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 5.346 -9.538 -1.399 1.00 1.96 H new ATOM 71 N PRO A 5 0.868 -3.806 1.784 1.00 0.29 N ATOM 72 CA PRO A 5 -0.534 -3.906 2.166 1.00 0.33 C ATOM 73 C PRO A 5 -1.280 -4.987 1.389 1.00 0.33 C ATOM 74 O PRO A 5 -0.700 -5.674 0.546 1.00 0.42 O ATOM 75 CB PRO A 5 -1.091 -2.519 1.836 1.00 0.38 C ATOM 76 CG PRO A 5 -0.140 -1.888 0.863 1.00 0.44 C ATOM 77 CD PRO A 5 1.078 -2.770 0.759 1.00 0.36 C ATOM 0 HA PRO A 5 -0.650 -4.188 3.212 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.089 -2.596 1.405 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.179 -1.913 2.738 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.613 -1.775 -0.113 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.141 -0.890 1.198 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.168 -3.207 -0.235 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.993 -2.207 0.944 1.00 0.36 H new ATOM 85 N THR A 6 -2.558 -5.150 1.690 1.00 0.41 N ATOM 86 CA THR A 6 -3.393 -6.109 0.984 1.00 0.48 C ATOM 87 C THR A 6 -4.124 -5.420 -0.168 1.00 0.36 C ATOM 88 O THR A 6 -4.419 -4.226 -0.099 1.00 0.34 O ATOM 89 CB THR A 6 -4.413 -6.780 1.938 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.166 -7.787 1.244 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.367 -5.756 2.538 1.00 0.74 C ATOM 0 H THR A 6 -3.042 -4.629 2.421 1.00 0.41 H new ATOM 0 HA THR A 6 -2.745 -6.889 0.584 1.00 0.48 H new ATOM 0 HB THR A 6 -3.848 -7.244 2.747 1.00 0.68 H new ATOM 0 HG1 THR A 6 -5.804 -8.202 1.861 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.070 -6.259 3.202 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.799 -5.017 3.103 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.916 -5.258 1.739 1.00 0.74 H new ATOM 99 N LYS A 7 -4.402 -6.167 -1.228 1.00 0.36 N ATOM 100 CA LYS A 7 -5.047 -5.601 -2.405 1.00 0.30 C ATOM 101 C LYS A 7 -6.561 -5.524 -2.208 1.00 0.28 C ATOM 102 O LYS A 7 -7.190 -6.498 -1.792 1.00 0.37 O ATOM 103 CB LYS A 7 -4.721 -6.424 -3.655 1.00 0.38 C ATOM 104 CG LYS A 7 -3.231 -6.541 -3.951 1.00 0.52 C ATOM 105 CD LYS A 7 -2.535 -5.190 -3.897 1.00 0.64 C ATOM 106 CE LYS A 7 -1.094 -5.284 -4.369 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.349 -4.020 -4.128 1.00 1.68 N ATOM 0 H LYS A 7 -4.192 -7.163 -1.297 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.661 -4.591 -2.544 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.137 -7.425 -3.537 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.217 -5.972 -4.514 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.770 -7.216 -3.230 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.090 -6.983 -4.937 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -3.076 -4.476 -4.518 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.560 -4.808 -2.877 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.595 -6.104 -3.852 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -1.075 -5.520 -5.433 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.009 -3.651 -5.032 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.984 -3.320 -3.695 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 0.450 -4.205 -3.488 1.00 1.68 H new ATOM 121 N PRO A 8 -7.166 -4.355 -2.478 1.00 0.30 N ATOM 122 CA PRO A 8 -8.613 -4.168 -2.367 1.00 0.36 C ATOM 123 C PRO A 8 -9.384 -4.877 -3.480 1.00 0.28 C ATOM 124 O PRO A 8 -9.385 -4.437 -4.634 1.00 0.35 O ATOM 125 CB PRO A 8 -8.802 -2.649 -2.475 1.00 0.55 C ATOM 126 CG PRO A 8 -7.437 -2.051 -2.432 1.00 0.73 C ATOM 127 CD PRO A 8 -6.493 -3.118 -2.898 1.00 0.37 C ATOM 0 HA PRO A 8 -8.997 -4.591 -1.438 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.312 -2.386 -3.402 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -9.416 -2.275 -1.656 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.378 -1.172 -3.074 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -7.187 -1.725 -1.422 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -6.346 -3.084 -3.977 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.510 -3.017 -2.439 1.00 0.37 H new ATOM 135 N GLY A 9 -10.027 -5.980 -3.130 1.00 0.31 N ATOM 136 CA GLY A 9 -10.848 -6.697 -4.084 1.00 0.37 C ATOM 137 C GLY A 9 -12.299 -6.304 -3.974 1.00 0.47 C ATOM 138 O GLY A 9 -12.835 -5.613 -4.838 1.00 0.51 O ATOM 0 H GLY A 9 -9.995 -6.393 -2.198 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.492 -6.496 -5.094 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.747 -7.770 -3.918 1.00 0.37 H new ATOM 142 N ASP A 10 -12.922 -6.727 -2.890 1.00 0.62 N ATOM 143 CA ASP A 10 -14.305 -6.361 -2.596 1.00 0.82 C ATOM 144 C ASP A 10 -14.329 -5.154 -1.669 1.00 0.85 C ATOM 145 O ASP A 10 -15.326 -4.440 -1.560 1.00 1.09 O ATOM 146 CB ASP A 10 -15.047 -7.538 -1.957 1.00 1.05 C ATOM 147 CG ASP A 10 -16.476 -7.200 -1.575 1.00 1.81 C ATOM 148 OD1 ASP A 10 -16.773 -7.125 -0.364 1.00 2.41 O ATOM 149 OD2 ASP A 10 -17.304 -6.980 -2.486 1.00 2.32 O ATOM 0 H ASP A 10 -12.492 -7.330 -2.189 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.809 -6.105 -3.528 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -15.051 -8.378 -2.652 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -14.506 -7.862 -1.068 1.00 1.05 H new ATOM 154 N ASN A 11 -13.198 -4.919 -1.028 1.00 0.71 N ATOM 155 CA ASN A 11 -13.035 -3.793 -0.120 1.00 0.81 C ATOM 156 C ASN A 11 -12.452 -2.609 -0.873 1.00 0.62 C ATOM 157 O ASN A 11 -11.887 -1.693 -0.281 1.00 0.71 O ATOM 158 CB ASN A 11 -12.122 -4.173 1.048 1.00 1.00 C ATOM 159 CG ASN A 11 -12.692 -5.287 1.903 1.00 1.72 C ATOM 160 OD1 ASN A 11 -12.452 -6.469 1.644 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.444 -4.924 2.930 1.00 2.49 N ATOM 0 H ASN A 11 -12.366 -5.502 -1.121 1.00 0.71 H new ATOM 0 HA ASN A 11 -14.011 -3.520 0.280 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.151 -4.481 0.659 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.952 -3.295 1.671 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.849 -5.633 3.541 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.619 -3.935 3.110 1.00 2.49 H new ATOM 168 N ALA A 12 -12.609 -2.637 -2.191 1.00 0.42 N ATOM 169 CA ALA A 12 -12.010 -1.640 -3.072 1.00 0.31 C ATOM 170 C ALA A 12 -12.792 -0.330 -3.067 1.00 0.32 C ATOM 171 O ALA A 12 -12.616 0.515 -3.949 1.00 0.40 O ATOM 172 CB ALA A 12 -11.913 -2.196 -4.480 1.00 0.32 C ATOM 0 H ALA A 12 -13.153 -3.349 -2.679 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.010 -1.418 -2.698 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.465 -1.449 -5.136 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.294 -3.093 -4.475 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.910 -2.446 -4.842 1.00 0.32 H new ATOM 178 N THR A 13 -13.647 -0.165 -2.072 1.00 0.36 N ATOM 179 CA THR A 13 -14.375 1.073 -1.885 1.00 0.43 C ATOM 180 C THR A 13 -13.416 2.187 -1.477 1.00 0.33 C ATOM 181 O THR A 13 -12.367 1.913 -0.889 1.00 0.24 O ATOM 182 CB THR A 13 -15.467 0.914 -0.809 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.913 0.319 0.373 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.611 0.060 -1.322 1.00 0.74 C ATOM 0 H THR A 13 -13.853 -0.882 -1.376 1.00 0.36 H new ATOM 0 HA THR A 13 -14.853 1.330 -2.830 1.00 0.43 H new ATOM 0 HB THR A 13 -15.853 1.905 -0.568 1.00 0.56 H new ATOM 0 HG1 THR A 13 -15.614 0.224 1.051 1.00 0.59 H new ATOM 0 HG21 THR A 13 -17.369 -0.038 -0.545 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.051 0.531 -2.201 1.00 0.74 H new ATOM 0 HG23 THR A 13 -16.236 -0.928 -1.589 1.00 0.74 H new ATOM 192 N PRO A 14 -13.759 3.453 -1.782 1.00 0.40 N ATOM 193 CA PRO A 14 -12.915 4.613 -1.456 1.00 0.38 C ATOM 194 C PRO A 14 -12.483 4.645 0.011 1.00 0.30 C ATOM 195 O PRO A 14 -11.481 5.269 0.357 1.00 0.32 O ATOM 196 CB PRO A 14 -13.818 5.806 -1.767 1.00 0.52 C ATOM 197 CG PRO A 14 -14.780 5.309 -2.786 1.00 0.68 C ATOM 198 CD PRO A 14 -14.994 3.851 -2.488 1.00 0.56 C ATOM 0 HA PRO A 14 -11.983 4.599 -2.020 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.335 6.152 -0.872 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.241 6.649 -2.148 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -15.720 5.859 -2.734 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -14.386 5.446 -3.793 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -15.877 3.694 -1.869 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.138 3.273 -3.401 1.00 0.56 H new ATOM 206 N GLU A 15 -13.241 3.963 0.863 1.00 0.34 N ATOM 207 CA GLU A 15 -12.935 3.889 2.281 1.00 0.38 C ATOM 208 C GLU A 15 -11.592 3.204 2.527 1.00 0.32 C ATOM 209 O GLU A 15 -10.658 3.818 3.043 1.00 0.39 O ATOM 210 CB GLU A 15 -14.040 3.138 3.013 1.00 0.53 C ATOM 211 CG GLU A 15 -15.374 3.860 2.999 1.00 0.69 C ATOM 212 CD GLU A 15 -16.458 3.085 3.712 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.293 2.794 4.915 1.00 1.97 O ATOM 214 OE2 GLU A 15 -17.486 2.776 3.076 1.00 2.44 O ATOM 0 H GLU A 15 -14.079 3.450 0.589 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.870 4.907 2.664 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.163 2.155 2.558 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.735 2.975 4.047 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.260 4.836 3.470 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.677 4.037 1.967 1.00 0.69 H new ATOM 221 N LYS A 16 -11.492 1.937 2.147 1.00 0.27 N ATOM 222 CA LYS A 16 -10.274 1.175 2.390 1.00 0.26 C ATOM 223 C LYS A 16 -9.246 1.448 1.308 1.00 0.19 C ATOM 224 O LYS A 16 -8.044 1.349 1.540 1.00 0.25 O ATOM 225 CB LYS A 16 -10.566 -0.320 2.451 1.00 0.30 C ATOM 226 CG LYS A 16 -9.398 -1.131 2.997 1.00 0.44 C ATOM 227 CD LYS A 16 -9.722 -2.611 3.088 1.00 1.16 C ATOM 228 CE LYS A 16 -8.548 -3.396 3.651 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.856 -4.843 3.783 1.00 1.80 N ATOM 0 H LYS A 16 -12.232 1.419 1.674 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.873 1.493 3.352 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.443 -0.488 3.077 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.814 -0.678 1.452 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.528 -0.990 2.355 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.129 -0.758 3.985 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.597 -2.756 3.721 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -9.977 -2.992 2.099 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -7.682 -3.268 3.002 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.277 -2.993 4.627 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.029 -5.340 4.170 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -9.666 -4.969 4.423 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.089 -5.235 2.848 1.00 1.80 H new ATOM 243 N LEU A 17 -9.727 1.794 0.126 1.00 0.14 N ATOM 244 CA LEU A 17 -8.854 2.095 -0.996 1.00 0.13 C ATOM 245 C LEU A 17 -7.935 3.270 -0.669 1.00 0.15 C ATOM 246 O LEU A 17 -6.751 3.248 -0.999 1.00 0.19 O ATOM 247 CB LEU A 17 -9.687 2.400 -2.241 1.00 0.18 C ATOM 248 CG LEU A 17 -8.905 2.685 -3.524 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.118 1.462 -3.970 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.857 3.129 -4.617 1.00 0.36 C ATOM 0 H LEU A 17 -10.722 1.874 -0.082 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.231 1.222 -1.193 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.350 1.555 -2.425 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.320 3.261 -2.027 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.192 3.485 -3.323 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.572 1.694 -4.884 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.413 1.178 -3.189 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.804 0.636 -4.157 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.295 3.331 -5.529 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.586 2.341 -4.807 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.375 4.035 -4.302 1.00 0.36 H new ATOM 262 N ALA A 18 -8.476 4.285 -0.003 1.00 0.16 N ATOM 263 CA ALA A 18 -7.677 5.432 0.416 1.00 0.21 C ATOM 264 C ALA A 18 -6.675 5.025 1.491 1.00 0.20 C ATOM 265 O ALA A 18 -5.549 5.513 1.517 1.00 0.23 O ATOM 266 CB ALA A 18 -8.572 6.555 0.919 1.00 0.27 C ATOM 0 H ALA A 18 -9.461 4.337 0.258 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.123 5.796 -0.450 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -7.957 7.401 1.226 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.246 6.868 0.122 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.155 6.202 1.770 1.00 0.27 H new ATOM 272 N LYS A 19 -7.088 4.116 2.367 1.00 0.19 N ATOM 273 CA LYS A 19 -6.200 3.590 3.399 1.00 0.22 C ATOM 274 C LYS A 19 -5.056 2.820 2.747 1.00 0.22 C ATOM 275 O LYS A 19 -3.902 2.918 3.166 1.00 0.27 O ATOM 276 CB LYS A 19 -6.975 2.676 4.351 1.00 0.29 C ATOM 277 CG LYS A 19 -6.156 2.175 5.530 1.00 0.43 C ATOM 278 CD LYS A 19 -6.956 1.212 6.392 1.00 1.34 C ATOM 279 CE LYS A 19 -6.182 0.794 7.632 1.00 1.73 C ATOM 280 NZ LYS A 19 -4.915 0.095 7.294 1.00 2.54 N ATOM 0 H LYS A 19 -8.031 3.728 2.384 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.791 4.421 3.973 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.844 3.215 4.728 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.349 1.819 3.791 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.257 1.678 5.165 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.830 3.022 6.134 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.894 1.682 6.689 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.213 0.328 5.808 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -5.959 1.675 8.233 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.804 0.140 8.243 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -4.480 -0.275 8.163 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -5.115 -0.692 6.645 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -4.261 0.763 6.837 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.402 2.066 1.711 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.436 1.322 0.915 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.189 0.487 -0.129 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.318 -0.209 -1.152 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.368 0.158 -2.490 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.595 -0.481 -3.435 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.748 -1.508 -3.052 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.959 -2.173 -3.988 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.260 -1.739 -5.323 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.681 -1.886 -1.727 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.465 -1.240 -0.787 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.451 2.277 0.245 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.246 2.040 0.244 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.308 -1.943 -5.544 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.073 -0.669 -5.409 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.629 -2.276 -6.031 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.782 -0.265 0.391 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.889 1.137 -0.654 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.400 1.973 1.520 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.013 -2.691 -1.421 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.650 -0.179 -4.481 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.411 -1.547 0.258 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -5.031 0.966 -2.799 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.863 0.655 1.560 1.00 0.22 H new ATOM 318 N GLN A 21 -3.975 3.366 -0.305 1.00 0.21 N ATOM 319 CA GLN A 21 -3.144 4.389 -0.926 1.00 0.26 C ATOM 320 C GLN A 21 -2.214 5.023 0.100 1.00 0.29 C ATOM 321 O GLN A 21 -1.031 5.237 -0.164 1.00 0.34 O ATOM 322 CB GLN A 21 -4.019 5.464 -1.567 1.00 0.27 C ATOM 323 CG GLN A 21 -4.868 4.944 -2.713 1.00 0.30 C ATOM 324 CD GLN A 21 -4.040 4.357 -3.839 1.00 1.32 C ATOM 325 OE1 GLN A 21 -2.913 4.786 -4.090 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.592 3.367 -4.521 1.00 1.78 N ATOM 0 H GLN A 21 -4.975 3.563 -0.333 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.539 3.914 -1.698 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.671 5.893 -0.806 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.383 6.270 -1.932 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.552 4.183 -2.336 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.480 5.757 -3.104 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.528 3.042 -4.280 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.081 2.929 -5.288 1.00 1.78 H new ATOM 335 N ALA A 22 -2.762 5.315 1.270 1.00 0.27 N ATOM 336 CA ALA A 22 -1.986 5.885 2.361 1.00 0.33 C ATOM 337 C ALA A 22 -0.894 4.922 2.817 1.00 0.31 C ATOM 338 O ALA A 22 0.212 5.337 3.160 1.00 0.34 O ATOM 339 CB ALA A 22 -2.894 6.243 3.527 1.00 0.38 C ATOM 0 H ALA A 22 -3.747 5.165 1.489 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.507 6.794 1.996 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.298 6.668 4.335 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.635 6.972 3.200 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.400 5.346 3.883 1.00 0.38 H new ATOM 345 N ASP A 23 -1.207 3.633 2.807 1.00 0.28 N ATOM 346 CA ASP A 23 -0.237 2.614 3.194 1.00 0.28 C ATOM 347 C ASP A 23 0.867 2.533 2.150 1.00 0.24 C ATOM 348 O ASP A 23 2.041 2.364 2.479 1.00 0.24 O ATOM 349 CB ASP A 23 -0.915 1.252 3.352 1.00 0.30 C ATOM 350 CG ASP A 23 -0.048 0.258 4.103 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.289 0.026 5.303 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.891 -0.295 3.492 1.00 0.55 O ATOM 0 H ASP A 23 -2.120 3.268 2.537 1.00 0.28 H new ATOM 0 HA ASP A 23 0.196 2.892 4.155 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.860 1.379 3.881 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.153 0.851 2.367 1.00 0.30 H new ATOM 357 N LEU A 24 0.479 2.685 0.888 1.00 0.24 N ATOM 358 CA LEU A 24 1.430 2.696 -0.215 1.00 0.22 C ATOM 359 C LEU A 24 2.389 3.872 -0.096 1.00 0.23 C ATOM 360 O LEU A 24 3.526 3.799 -0.553 1.00 0.22 O ATOM 361 CB LEU A 24 0.705 2.754 -1.557 1.00 0.26 C ATOM 362 CG LEU A 24 -0.091 1.503 -1.925 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.776 1.690 -3.265 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.816 0.281 -1.959 1.00 0.27 C ATOM 0 H LEU A 24 -0.494 2.803 0.604 1.00 0.24 H new ATOM 0 HA LEU A 24 2.004 1.771 -0.165 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.026 3.607 -1.548 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.440 2.940 -2.340 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.853 1.343 -1.163 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.339 0.791 -3.514 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.456 2.541 -3.211 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.026 1.873 -4.035 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.230 -0.600 -2.223 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.601 0.431 -2.701 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.268 0.136 -0.978 1.00 0.27 H new ATOM 376 N ALA A 25 1.933 4.952 0.528 1.00 0.26 N ATOM 377 CA ALA A 25 2.783 6.115 0.752 1.00 0.30 C ATOM 378 C ALA A 25 3.957 5.754 1.651 1.00 0.28 C ATOM 379 O ALA A 25 5.024 6.364 1.583 1.00 0.33 O ATOM 380 CB ALA A 25 1.979 7.260 1.348 1.00 0.37 C ATOM 0 H ALA A 25 0.983 5.046 0.887 1.00 0.26 H new ATOM 0 HA ALA A 25 3.178 6.442 -0.210 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.632 8.118 1.508 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.177 7.536 0.664 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.551 6.947 2.301 1.00 0.37 H new ATOM 386 N LYS A 26 3.750 4.750 2.484 1.00 0.26 N ATOM 387 CA LYS A 26 4.798 4.240 3.350 1.00 0.28 C ATOM 388 C LYS A 26 5.576 3.142 2.631 1.00 0.22 C ATOM 389 O LYS A 26 6.805 3.184 2.549 1.00 0.22 O ATOM 390 CB LYS A 26 4.196 3.680 4.641 1.00 0.38 C ATOM 391 CG LYS A 26 3.387 4.693 5.439 1.00 0.49 C ATOM 392 CD LYS A 26 2.847 4.091 6.732 1.00 1.26 C ATOM 393 CE LYS A 26 1.894 2.935 6.466 1.00 1.78 C ATOM 394 NZ LYS A 26 1.334 2.375 7.724 1.00 2.48 N ATOM 0 H LYS A 26 2.856 4.268 2.579 1.00 0.26 H new ATOM 0 HA LYS A 26 5.473 5.059 3.600 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.556 2.833 4.393 1.00 0.38 H new ATOM 0 HB3 LYS A 26 5.001 3.298 5.269 1.00 0.38 H new ATOM 0 HG2 LYS A 26 4.012 5.555 5.672 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.557 5.055 4.832 1.00 0.49 H new ATOM 0 HD2 LYS A 26 3.678 3.742 7.345 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.331 4.862 7.304 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.080 3.276 5.827 1.00 1.78 H new ATOM 0 HE3 LYS A 26 2.419 2.150 5.922 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 0.690 1.590 7.498 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 2.109 2.026 8.324 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 0.811 3.117 8.232 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.840 2.175 2.094 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.433 1.020 1.432 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.339 0.031 1.008 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.850 -1.107 0.149 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.429 -1.248 -1.165 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.895 -2.274 -1.955 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.802 -3.184 -1.442 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.280 -4.230 -2.219 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.638 -4.247 -3.502 1.00 0.78 C HETATM 417 CE2 0A1 A 27 6.237 -3.061 -0.142 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.762 -2.029 0.646 1.00 1.06 C HETATM 419 C 0A1 A 27 6.264 1.423 0.218 1.00 0.15 C HETATM 420 O 0A1 A 27 7.459 1.140 0.162 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.563 -4.371 -3.369 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.834 -3.308 -4.019 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 6.029 -5.075 -4.093 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.868 -0.382 1.900 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.566 0.570 0.460 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.829 2.231 2.214 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.953 -3.775 0.265 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.550 -2.370 -2.984 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 6.109 -1.937 1.675 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.717 -0.534 -1.579 1.00 1.04 H new HETATM 0 HA 0A1 A 27 6.100 0.542 2.149 1.00 0.19 H new ATOM 432 N GLN A 28 5.633 2.095 -0.741 1.00 0.15 N ATOM 433 CA GLN A 28 6.279 2.408 -2.012 1.00 0.22 C ATOM 434 C GLN A 28 7.467 3.340 -1.823 1.00 0.27 C ATOM 435 O GLN A 28 8.371 3.374 -2.653 1.00 0.36 O ATOM 436 CB GLN A 28 5.282 3.030 -2.989 1.00 0.27 C ATOM 437 CG GLN A 28 4.153 2.094 -3.380 1.00 0.37 C ATOM 438 CD GLN A 28 3.192 2.725 -4.365 1.00 0.45 C ATOM 439 OE1 GLN A 28 2.992 3.940 -4.368 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.591 1.908 -5.209 1.00 0.38 N ATOM 0 H GLN A 28 4.674 2.434 -0.662 1.00 0.15 H new ATOM 0 HA GLN A 28 6.646 1.469 -2.427 1.00 0.22 H new ATOM 0 HB2 GLN A 28 4.859 3.929 -2.541 1.00 0.27 H new ATOM 0 HB3 GLN A 28 5.813 3.342 -3.888 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.572 1.187 -3.816 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.607 1.795 -2.485 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.784 0.907 -5.174 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.934 2.277 -5.896 1.00 0.38 H new ATOM 449 N LYS A 29 7.460 4.094 -0.734 1.00 0.26 N ATOM 450 CA LYS A 29 8.556 4.986 -0.417 1.00 0.36 C ATOM 451 C LYS A 29 9.830 4.183 -0.171 1.00 0.43 C ATOM 452 O LYS A 29 10.848 4.382 -0.836 1.00 0.55 O ATOM 453 CB LYS A 29 8.198 5.803 0.819 1.00 0.38 C ATOM 454 CG LYS A 29 9.202 6.884 1.138 1.00 0.53 C ATOM 455 CD LYS A 29 8.843 7.609 2.423 1.00 0.84 C ATOM 456 CE LYS A 29 9.829 8.722 2.735 1.00 1.50 C ATOM 457 NZ LYS A 29 9.812 9.789 1.700 1.00 2.36 N ATOM 0 H LYS A 29 6.700 4.103 -0.053 1.00 0.26 H new ATOM 0 HA LYS A 29 8.730 5.661 -1.255 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.219 6.259 0.672 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.112 5.134 1.675 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.195 6.445 1.231 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.245 7.598 0.315 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.839 8.025 2.338 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.824 6.898 3.249 1.00 0.84 H new ATOM 0 HE2 LYS A 29 9.591 9.156 3.706 1.00 1.50 H new ATOM 0 HE3 LYS A 29 10.834 8.306 2.810 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 10.325 10.622 2.052 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.271 9.440 0.834 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 8.828 10.052 1.488 1.00 2.36 H new ATOM 471 N ASP A 30 9.753 3.270 0.788 1.00 0.41 N ATOM 472 CA ASP A 30 10.873 2.398 1.125 1.00 0.52 C ATOM 473 C ASP A 30 11.155 1.425 -0.018 1.00 0.49 C ATOM 474 O ASP A 30 12.306 1.108 -0.315 1.00 0.61 O ATOM 475 CB ASP A 30 10.557 1.630 2.411 1.00 0.57 C ATOM 476 CG ASP A 30 11.730 0.818 2.929 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.970 -0.297 2.425 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.401 1.287 3.874 1.00 0.94 O ATOM 0 H ASP A 30 8.918 3.112 1.352 1.00 0.41 H new ATOM 0 HA ASP A 30 11.763 3.008 1.282 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.245 2.336 3.180 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.714 0.963 2.230 1.00 0.57 H new ATOM 483 N LEU A 31 10.082 0.973 -0.660 1.00 0.37 N ATOM 484 CA LEU A 31 10.164 0.005 -1.748 1.00 0.41 C ATOM 485 C LEU A 31 10.915 0.594 -2.945 1.00 0.58 C ATOM 486 O LEU A 31 11.684 -0.102 -3.600 1.00 0.65 O ATOM 487 CB LEU A 31 8.734 -0.430 -2.139 1.00 0.39 C ATOM 488 CG LEU A 31 8.566 -1.643 -3.074 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.801 -1.254 -4.518 1.00 1.16 C ATOM 490 CD2 LEU A 31 9.477 -2.796 -2.673 1.00 1.33 C ATOM 0 H LEU A 31 9.131 1.268 -0.440 1.00 0.37 H new ATOM 0 HA LEU A 31 10.724 -0.870 -1.418 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.189 -0.642 -1.219 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.245 0.423 -2.610 1.00 0.39 H new ATOM 0 HG LEU A 31 7.536 -1.986 -2.974 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.676 -2.129 -5.156 1.00 1.16 H new ATOM 0 HD12 LEU A 31 8.083 -0.487 -4.810 1.00 1.16 H new ATOM 0 HD13 LEU A 31 9.813 -0.865 -4.630 1.00 1.16 H new ATOM 0 HD21 LEU A 31 9.328 -3.632 -3.357 1.00 1.33 H new ATOM 0 HD22 LEU A 31 10.516 -2.471 -2.718 1.00 1.33 H new ATOM 0 HD23 LEU A 31 9.239 -3.112 -1.657 1.00 1.33 H new ATOM 502 N ALA A 32 10.692 1.876 -3.223 1.00 0.66 N ATOM 503 CA ALA A 32 11.379 2.555 -4.321 1.00 0.86 C ATOM 504 C ALA A 32 12.878 2.639 -4.057 1.00 0.94 C ATOM 505 O ALA A 32 13.689 2.641 -4.984 1.00 1.08 O ATOM 506 CB ALA A 32 10.803 3.947 -4.536 1.00 0.96 C ATOM 0 H ALA A 32 10.042 2.466 -2.704 1.00 0.66 H new ATOM 0 HA ALA A 32 11.223 1.970 -5.227 1.00 0.86 H new ATOM 0 HB1 ALA A 32 11.328 4.435 -5.357 1.00 0.96 H new ATOM 0 HB2 ALA A 32 9.743 3.869 -4.778 1.00 0.96 H new ATOM 0 HB3 ALA A 32 10.925 4.536 -3.627 1.00 0.96 H new ATOM 512 N ASP A 33 13.238 2.713 -2.783 1.00 0.91 N ATOM 513 CA ASP A 33 14.639 2.758 -2.383 1.00 1.06 C ATOM 514 C ASP A 33 15.248 1.359 -2.418 1.00 1.02 C ATOM 515 O ASP A 33 16.405 1.178 -2.801 1.00 1.18 O ATOM 516 CB ASP A 33 14.764 3.359 -0.981 1.00 1.12 C ATOM 517 CG ASP A 33 16.183 3.334 -0.455 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.975 4.229 -0.817 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.506 2.428 0.339 1.00 1.38 O ATOM 0 H ASP A 33 12.578 2.743 -2.006 1.00 0.91 H new ATOM 0 HA ASP A 33 15.185 3.388 -3.086 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.406 4.389 -0.999 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.118 2.809 -0.296 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.454 0.373 -2.023 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.888 -1.019 -2.009 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.894 -1.861 -1.210 1.00 0.66 C HETATM 527 CG 0A1 A 34 14.223 -3.338 -1.150 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.290 -4.288 -1.541 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.577 -5.636 -1.485 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.819 -6.058 -1.034 1.00 0.94 C HETATM 531 OH 0A1 A 34 15.137 -7.411 -0.959 1.00 1.11 O HETATM 532 CM 0A1 A 34 14.381 -8.188 -1.904 1.00 1.53 C HETATM 533 CE2 0A1 A 34 15.758 -5.129 -0.639 1.00 1.52 C HETATM 534 CD2 0A1 A 34 15.459 -3.781 -0.697 1.00 1.45 C HETATM 535 C 0A1 A 34 15.027 -1.562 -3.430 1.00 0.88 C HETATM 536 O 0A1 A 34 14.118 -1.432 -4.250 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 13.316 -8.074 -1.700 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.596 -7.841 -2.915 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 14.657 -9.239 -1.815 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.844 -1.472 -0.193 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.903 -1.741 -1.647 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.598 0.645 -1.540 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 16.734 -5.457 -0.282 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.830 -6.367 -1.794 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 16.206 -3.053 -0.382 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.313 -3.963 -1.899 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.867 -1.074 -1.533 1.00 0.82 H new HETATM 548 N NH2 A 35 16.171 -2.171 -3.717 1.00 1.14 N TER 551 NH2 A 35