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= 0.0917 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+ 170:sc= -0.0317 (180deg=-0.202) USER MOD Single : A 11 ASN : amide:sc= -1.43! C(o=-1.4!,f=-12!) 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+ -171:sc= 0 (180deg=-0.0364) USER MOD Single : A 21 GLN : amide:sc= -0.184 K(o=-0.18,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.356 (180deg=0.349) USER MOD Single : A 28 GLN : amide:sc= -0.971 K(o=-0.97,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0628 (180deg=-0.356) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.529 -7.170 3.199 1.00 0.95 C HETATM 2 O ACE A 0 12.892 -6.004 3.371 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.271 -8.310 3.839 1.00 1.17 C HETATM 0 H1 ACE A 0 12.597 -8.861 4.495 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.650 -8.978 3.065 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.105 -7.920 4.422 1.00 1.17 H new ATOM 7 N PRO A 1 11.471 -7.479 2.434 1.00 0.84 N ATOM 8 CA PRO A 1 10.595 -6.463 1.850 1.00 0.69 C ATOM 9 C PRO A 1 9.834 -5.688 2.926 1.00 0.57 C ATOM 10 O PRO A 1 9.644 -6.190 4.036 1.00 0.60 O ATOM 11 CB PRO A 1 9.620 -7.267 0.980 1.00 0.75 C ATOM 12 CG PRO A 1 10.203 -8.633 0.861 1.00 0.91 C ATOM 13 CD PRO A 1 11.037 -8.843 2.089 1.00 0.97 C ATOM 0 HA PRO A 1 11.156 -5.716 1.288 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.630 -7.304 1.436 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.502 -6.807 -0.001 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.418 -9.386 0.791 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.810 -8.720 -0.040 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.461 -9.299 2.894 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.885 -9.499 1.893 1.00 0.97 H new ATOM 21 N PRO A 2 9.387 -4.462 2.616 1.00 0.51 N ATOM 22 CA PRO A 2 8.648 -3.629 3.568 1.00 0.47 C ATOM 23 C PRO A 2 7.248 -4.171 3.838 1.00 0.42 C ATOM 24 O PRO A 2 6.825 -5.162 3.235 1.00 0.43 O ATOM 25 CB PRO A 2 8.567 -2.259 2.882 1.00 0.50 C ATOM 26 CG PRO A 2 9.446 -2.338 1.679 1.00 0.55 C ATOM 27 CD PRO A 2 9.556 -3.790 1.322 1.00 0.56 C ATOM 0 HA PRO A 2 9.141 -3.596 4.540 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.540 -2.027 2.598 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.899 -1.468 3.554 1.00 0.50 H new ATOM 0 HG2 PRO A 2 9.023 -1.767 0.852 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.429 -1.915 1.889 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.788 -4.089 0.608 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.520 -4.022 0.869 1.00 0.56 H new ATOM 35 N THR A 3 6.536 -3.522 4.747 1.00 0.45 N ATOM 36 CA THR A 3 5.180 -3.917 5.085 1.00 0.45 C ATOM 37 C THR A 3 4.217 -3.613 3.941 1.00 0.38 C ATOM 38 O THR A 3 3.816 -2.466 3.740 1.00 0.44 O ATOM 39 CB THR A 3 4.711 -3.211 6.367 1.00 0.57 C ATOM 40 OG1 THR A 3 5.262 -1.888 6.420 1.00 0.63 O ATOM 41 CG2 THR A 3 5.127 -3.992 7.602 1.00 0.70 C ATOM 0 H THR A 3 6.879 -2.714 5.266 1.00 0.45 H new ATOM 0 HA THR A 3 5.183 -4.993 5.257 1.00 0.45 H new ATOM 0 HB THR A 3 3.623 -3.153 6.349 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.960 -1.440 7.238 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.783 -3.471 8.495 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.684 -4.987 7.569 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.213 -4.079 7.629 1.00 0.70 H new ATOM 49 N LYS A 4 3.864 -4.643 3.187 1.00 0.36 N ATOM 50 CA LYS A 4 3.005 -4.480 2.024 1.00 0.32 C ATOM 51 C LYS A 4 1.535 -4.631 2.392 1.00 0.30 C ATOM 52 O LYS A 4 1.133 -5.623 3.010 1.00 0.37 O ATOM 53 CB LYS A 4 3.391 -5.472 0.936 1.00 0.40 C ATOM 54 CG LYS A 4 3.420 -6.914 1.385 1.00 0.54 C ATOM 55 CD LYS A 4 3.898 -7.788 0.254 1.00 0.91 C ATOM 56 CE LYS A 4 3.747 -9.262 0.580 1.00 1.42 C ATOM 57 NZ LYS A 4 4.330 -10.122 -0.483 1.00 1.96 N ATOM 0 H LYS A 4 4.160 -5.603 3.360 1.00 0.36 H new ATOM 0 HA LYS A 4 3.147 -3.469 1.642 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.688 -5.376 0.109 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.375 -5.205 0.551 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.079 -7.024 2.246 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.425 -7.226 1.703 1.00 0.54 H new ATOM 0 HD2 LYS A 4 3.333 -7.556 -0.649 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.944 -7.568 0.041 1.00 0.91 H new ATOM 0 HE2 LYS A 4 4.236 -9.477 1.530 1.00 1.42 H new ATOM 0 HE3 LYS A 4 2.691 -9.501 0.703 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.208 -11.122 -0.226 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.847 -9.935 -1.385 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 5.343 -9.911 -0.583 1.00 1.96 H new ATOM 71 N PRO A 5 0.717 -3.635 2.034 1.00 0.29 N ATOM 72 CA PRO A 5 -0.715 -3.647 2.322 1.00 0.33 C ATOM 73 C PRO A 5 -1.483 -4.582 1.391 1.00 0.33 C ATOM 74 O PRO A 5 -1.005 -4.927 0.305 1.00 0.42 O ATOM 75 CB PRO A 5 -1.130 -2.194 2.099 1.00 0.38 C ATOM 76 CG PRO A 5 -0.149 -1.649 1.118 1.00 0.44 C ATOM 77 CD PRO A 5 1.132 -2.411 1.319 1.00 0.36 C ATOM 0 HA PRO A 5 -0.932 -4.013 3.326 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.148 -2.131 1.714 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.107 -1.631 3.032 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.514 -1.769 0.098 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.006 -0.582 1.278 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.608 -2.648 0.367 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.851 -1.834 1.901 1.00 0.36 H new ATOM 85 N THR A 6 -2.669 -4.989 1.820 1.00 0.41 N ATOM 86 CA THR A 6 -3.475 -5.928 1.057 1.00 0.48 C ATOM 87 C THR A 6 -4.064 -5.270 -0.189 1.00 0.36 C ATOM 88 O THR A 6 -4.478 -4.110 -0.160 1.00 0.34 O ATOM 89 CB THR A 6 -4.608 -6.533 1.914 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.336 -7.509 1.159 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.563 -5.457 2.414 1.00 0.74 C ATOM 0 H THR A 6 -3.094 -4.682 2.695 1.00 0.41 H new ATOM 0 HA THR A 6 -2.810 -6.734 0.746 1.00 0.48 H new ATOM 0 HB THR A 6 -4.148 -7.011 2.779 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.050 -7.886 1.714 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.348 -5.917 3.014 1.00 0.74 H new ATOM 0 HG22 THR A 6 -5.015 -4.739 3.024 1.00 0.74 H new ATOM 0 HG23 THR A 6 -6.010 -4.944 1.563 1.00 0.74 H new ATOM 99 N LYS A 7 -4.083 -6.022 -1.278 1.00 0.36 N ATOM 100 CA LYS A 7 -4.611 -5.537 -2.544 1.00 0.30 C ATOM 101 C LYS A 7 -6.126 -5.373 -2.468 1.00 0.28 C ATOM 102 O LYS A 7 -6.836 -6.289 -2.045 1.00 0.37 O ATOM 103 CB LYS A 7 -4.247 -6.509 -3.668 1.00 0.38 C ATOM 104 CG LYS A 7 -2.757 -6.797 -3.767 1.00 0.52 C ATOM 105 CD LYS A 7 -1.968 -5.548 -4.116 1.00 0.64 C ATOM 106 CE LYS A 7 -0.473 -5.823 -4.189 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.134 -6.870 -5.190 1.00 1.68 N ATOM 0 H LYS A 7 -3.735 -6.980 -1.310 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.168 -4.563 -2.753 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.780 -7.447 -3.512 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.593 -6.099 -4.617 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.400 -7.200 -2.819 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.583 -7.561 -4.524 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.312 -5.157 -5.073 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.159 -4.777 -3.369 1.00 0.64 H new ATOM 0 HE2 LYS A 7 0.051 -4.901 -4.441 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.116 -6.134 -3.207 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.897 -6.901 -5.324 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.467 -7.795 -4.851 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.594 -6.646 -6.096 1.00 1.68 H new ATOM 121 N PRO A 8 -6.643 -4.203 -2.870 1.00 0.30 N ATOM 122 CA PRO A 8 -8.078 -3.923 -2.837 1.00 0.36 C ATOM 123 C PRO A 8 -8.851 -4.650 -3.938 1.00 0.28 C ATOM 124 O PRO A 8 -8.884 -4.208 -5.091 1.00 0.35 O ATOM 125 CB PRO A 8 -8.145 -2.409 -3.035 1.00 0.55 C ATOM 126 CG PRO A 8 -6.912 -2.060 -3.788 1.00 0.73 C ATOM 127 CD PRO A 8 -5.862 -3.051 -3.363 1.00 0.37 C ATOM 0 HA PRO A 8 -8.537 -4.267 -1.910 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.039 -2.123 -3.589 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.183 -1.888 -2.078 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.085 -2.114 -4.863 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.597 -1.040 -3.566 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.217 -3.332 -4.196 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.218 -2.642 -2.585 1.00 0.37 H new ATOM 135 N GLY A 9 -9.440 -5.786 -3.587 1.00 0.31 N ATOM 136 CA GLY A 9 -10.265 -6.520 -4.528 1.00 0.37 C ATOM 137 C GLY A 9 -11.737 -6.290 -4.279 1.00 0.47 C ATOM 138 O GLY A 9 -12.411 -5.600 -5.045 1.00 0.51 O ATOM 0 H GLY A 9 -9.361 -6.214 -2.664 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.016 -6.216 -5.545 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.045 -7.585 -4.451 1.00 0.37 H new ATOM 142 N ASP A 10 -12.225 -6.857 -3.192 1.00 0.62 N ATOM 143 CA ASP A 10 -13.602 -6.638 -2.755 1.00 0.82 C ATOM 144 C ASP A 10 -13.632 -5.499 -1.750 1.00 0.85 C ATOM 145 O ASP A 10 -14.651 -4.842 -1.541 1.00 1.09 O ATOM 146 CB ASP A 10 -14.174 -7.911 -2.124 1.00 1.05 C ATOM 147 CG ASP A 10 -15.581 -7.717 -1.591 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.735 -7.469 -0.377 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.540 -7.810 -2.385 1.00 2.32 O ATOM 0 H ASP A 10 -11.688 -7.478 -2.587 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.215 -6.380 -3.619 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.177 -8.710 -2.866 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.523 -8.233 -1.311 1.00 1.05 H new ATOM 154 N ASN A 11 -12.473 -5.250 -1.173 1.00 0.71 N ATOM 155 CA ASN A 11 -12.300 -4.222 -0.162 1.00 0.81 C ATOM 156 C ASN A 11 -11.822 -2.936 -0.813 1.00 0.62 C ATOM 157 O ASN A 11 -11.252 -2.070 -0.163 1.00 0.71 O ATOM 158 CB ASN A 11 -11.301 -4.687 0.905 1.00 1.00 C ATOM 159 CG ASN A 11 -9.932 -5.031 0.339 1.00 1.72 C ATOM 160 OD1 ASN A 11 -9.802 -5.458 -0.810 1.00 2.31 O ATOM 161 ND2 ASN A 11 -8.901 -4.865 1.149 1.00 2.49 N ATOM 0 H ASN A 11 -11.617 -5.759 -1.393 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.258 -4.036 0.324 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.190 -3.904 1.655 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.706 -5.561 1.415 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.960 -5.093 0.829 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -9.047 -4.509 2.094 1.00 2.49 H new ATOM 168 N ALA A 12 -12.066 -2.819 -2.109 1.00 0.42 N ATOM 169 CA ALA A 12 -11.628 -1.662 -2.877 1.00 0.31 C ATOM 170 C ALA A 12 -12.543 -0.457 -2.660 1.00 0.32 C ATOM 171 O ALA A 12 -12.550 0.482 -3.456 1.00 0.40 O ATOM 172 CB ALA A 12 -11.565 -2.013 -4.350 1.00 0.32 C ATOM 0 H ALA A 12 -12.570 -3.518 -2.656 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.633 -1.386 -2.526 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.237 -1.142 -4.918 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -10.860 -2.831 -4.499 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.553 -2.319 -4.694 1.00 0.32 H new ATOM 178 N THR A 13 -13.304 -0.491 -1.577 1.00 0.36 N ATOM 179 CA THR A 13 -14.185 0.606 -1.208 1.00 0.43 C ATOM 180 C THR A 13 -13.383 1.879 -0.971 1.00 0.33 C ATOM 181 O THR A 13 -12.231 1.809 -0.555 1.00 0.24 O ATOM 182 CB THR A 13 -14.969 0.263 0.070 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.073 -0.247 1.065 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.052 -0.759 -0.217 1.00 0.74 C ATOM 0 H THR A 13 -13.328 -1.279 -0.930 1.00 0.36 H new ATOM 0 HA THR A 13 -14.883 0.765 -2.030 1.00 0.43 H new ATOM 0 HB THR A 13 -15.444 1.173 0.437 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.576 -0.463 1.878 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.592 -0.985 0.702 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.745 -0.357 -0.956 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.598 -1.671 -0.604 1.00 0.74 H new ATOM 192 N PRO A 14 -13.975 3.057 -1.228 1.00 0.40 N ATOM 193 CA PRO A 14 -13.290 4.344 -1.044 1.00 0.38 C ATOM 194 C PRO A 14 -12.675 4.492 0.347 1.00 0.30 C ATOM 195 O PRO A 14 -11.669 5.184 0.521 1.00 0.32 O ATOM 196 CB PRO A 14 -14.401 5.372 -1.255 1.00 0.52 C ATOM 197 CG PRO A 14 -15.411 4.686 -2.102 1.00 0.68 C ATOM 198 CD PRO A 14 -15.352 3.231 -1.730 1.00 0.56 C ATOM 0 HA PRO A 14 -12.451 4.457 -1.731 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.832 5.686 -0.305 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.020 6.268 -1.744 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.407 5.093 -1.926 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.191 4.826 -3.160 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.091 2.982 -0.969 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.550 2.589 -2.589 1.00 0.56 H new ATOM 206 N GLU A 15 -13.279 3.838 1.335 1.00 0.34 N ATOM 207 CA GLU A 15 -12.756 3.846 2.692 1.00 0.38 C ATOM 208 C GLU A 15 -11.404 3.140 2.751 1.00 0.32 C ATOM 209 O GLU A 15 -10.409 3.707 3.207 1.00 0.39 O ATOM 210 CB GLU A 15 -13.733 3.159 3.643 1.00 0.53 C ATOM 211 CG GLU A 15 -15.100 3.817 3.708 1.00 0.69 C ATOM 212 CD GLU A 15 -16.033 3.130 4.684 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.191 3.633 5.816 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.608 2.079 4.331 1.00 2.44 O ATOM 0 H GLU A 15 -14.134 3.295 1.217 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.627 4.884 2.999 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.855 2.121 3.334 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.300 3.145 4.643 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -14.983 4.861 3.997 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.550 3.810 2.715 1.00 0.69 H new ATOM 221 N LYS A 16 -11.372 1.909 2.257 1.00 0.27 N ATOM 222 CA LYS A 16 -10.184 1.074 2.352 1.00 0.26 C ATOM 223 C LYS A 16 -9.181 1.430 1.260 1.00 0.19 C ATOM 224 O LYS A 16 -7.975 1.328 1.457 1.00 0.25 O ATOM 225 CB LYS A 16 -10.573 -0.398 2.234 1.00 0.30 C ATOM 226 CG LYS A 16 -9.482 -1.366 2.666 1.00 0.44 C ATOM 227 CD LYS A 16 -9.343 -1.403 4.178 1.00 1.16 C ATOM 228 CE LYS A 16 -8.303 -2.419 4.620 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.353 -2.663 6.087 1.00 1.80 N ATOM 0 H LYS A 16 -12.160 1.466 1.784 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.717 1.251 3.321 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.462 -0.577 2.838 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.842 -0.610 1.199 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.712 -2.365 2.295 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.533 -1.071 2.219 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -9.064 -0.414 4.543 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.306 -1.648 4.626 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.465 -3.358 4.090 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -7.310 -2.065 4.345 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.628 -3.362 6.348 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -8.173 -1.773 6.593 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.293 -3.025 6.347 1.00 1.80 H new ATOM 243 N LEU A 17 -9.692 1.849 0.111 1.00 0.14 N ATOM 244 CA LEU A 17 -8.856 2.209 -1.022 1.00 0.13 C ATOM 245 C LEU A 17 -7.953 3.389 -0.684 1.00 0.15 C ATOM 246 O LEU A 17 -6.752 3.352 -0.944 1.00 0.19 O ATOM 247 CB LEU A 17 -9.735 2.548 -2.225 1.00 0.18 C ATOM 248 CG LEU A 17 -8.993 2.906 -3.514 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.209 1.713 -4.043 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.976 3.402 -4.556 1.00 0.36 C ATOM 0 H LEU A 17 -10.693 1.948 -0.060 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.221 1.357 -1.266 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.385 1.697 -2.427 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.380 3.384 -1.955 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.281 3.701 -3.293 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.691 1.995 -4.960 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.480 1.397 -3.297 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.894 0.891 -4.252 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.440 3.655 -5.471 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.707 2.621 -4.768 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.489 4.287 -4.180 1.00 0.36 H new ATOM 262 N ALA A 18 -8.530 4.429 -0.094 1.00 0.16 N ATOM 263 CA ALA A 18 -7.755 5.594 0.317 1.00 0.21 C ATOM 264 C ALA A 18 -6.770 5.210 1.414 1.00 0.20 C ATOM 265 O ALA A 18 -5.676 5.769 1.508 1.00 0.23 O ATOM 266 CB ALA A 18 -8.678 6.708 0.792 1.00 0.27 C ATOM 0 H ALA A 18 -9.528 4.490 0.110 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.193 5.960 -0.542 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.083 7.569 1.095 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.347 6.996 -0.019 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.266 6.357 1.640 1.00 0.27 H new ATOM 272 N LYS A 19 -7.163 4.237 2.226 1.00 0.19 N ATOM 273 CA LYS A 19 -6.303 3.718 3.279 1.00 0.22 C ATOM 274 C LYS A 19 -5.138 2.947 2.660 1.00 0.22 C ATOM 275 O LYS A 19 -4.000 3.031 3.122 1.00 0.27 O ATOM 276 CB LYS A 19 -7.112 2.806 4.204 1.00 0.29 C ATOM 277 CG LYS A 19 -6.398 2.446 5.492 1.00 0.43 C ATOM 278 CD LYS A 19 -7.242 1.527 6.357 1.00 1.34 C ATOM 279 CE LYS A 19 -6.650 1.373 7.748 1.00 1.73 C ATOM 280 NZ LYS A 19 -5.267 0.825 7.720 1.00 2.54 N ATOM 0 H LYS A 19 -8.078 3.790 2.174 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.905 4.547 3.863 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -8.054 3.296 4.448 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.359 1.889 3.669 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.450 1.960 5.260 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -6.164 3.355 6.046 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -8.254 1.925 6.433 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.319 0.549 5.883 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -6.643 2.342 8.246 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -7.286 0.715 8.340 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -4.965 0.596 8.688 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -5.247 -0.037 7.138 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -4.622 1.532 7.314 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.449 2.204 1.605 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.455 1.465 0.839 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.159 0.609 -0.225 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.226 -0.183 -1.114 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.140 0.078 -2.476 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.294 -0.645 -3.289 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.512 -1.653 -2.746 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.647 -2.400 -3.538 1.00 0.48 O HETATM 302 CM 0A1 A 20 -1.848 -2.125 -4.932 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.584 -1.925 -1.398 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.436 -1.194 -0.593 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.468 2.428 0.186 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.260 2.213 0.222 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -2.873 -2.374 -5.208 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -1.667 -1.067 -5.124 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.157 -2.724 -5.524 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.838 -0.082 0.274 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.770 1.260 -0.850 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.440 2.100 1.389 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.970 -2.716 -0.967 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.240 -0.425 -4.355 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.487 -1.417 0.473 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.753 0.869 -2.909 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.898 0.810 1.509 1.00 0.22 H new ATOM 318 N GLN A 21 -3.996 3.500 -0.391 1.00 0.21 N ATOM 319 CA GLN A 21 -3.168 4.525 -1.015 1.00 0.26 C ATOM 320 C GLN A 21 -2.261 5.189 0.011 1.00 0.29 C ATOM 321 O GLN A 21 -1.068 5.384 -0.225 1.00 0.34 O ATOM 322 CB GLN A 21 -4.050 5.575 -1.688 1.00 0.27 C ATOM 323 CG GLN A 21 -4.876 5.024 -2.835 1.00 0.30 C ATOM 324 CD GLN A 21 -4.026 4.365 -3.904 1.00 1.32 C ATOM 325 OE1 GLN A 21 -2.878 4.747 -4.127 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.586 3.371 -4.575 1.00 1.78 N ATOM 0 H GLN A 21 -4.998 3.683 -0.440 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.542 4.046 -1.768 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.719 6.008 -0.944 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.420 6.384 -2.059 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.591 4.299 -2.447 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.453 5.833 -3.283 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.541 3.084 -4.359 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.063 2.892 -5.308 1.00 1.78 H new ATOM 335 N ALA A 22 -2.833 5.516 1.162 1.00 0.27 N ATOM 336 CA ALA A 22 -2.078 6.133 2.245 1.00 0.33 C ATOM 337 C ALA A 22 -1.016 5.177 2.782 1.00 0.31 C ATOM 338 O ALA A 22 -0.001 5.600 3.338 1.00 0.34 O ATOM 339 CB ALA A 22 -3.015 6.564 3.362 1.00 0.38 C ATOM 0 H ALA A 22 -3.820 5.364 1.370 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.573 7.015 1.850 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.438 7.023 4.164 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.735 7.285 2.975 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.545 5.693 3.749 1.00 0.38 H new ATOM 345 N ASP A 23 -1.261 3.885 2.615 1.00 0.28 N ATOM 346 CA ASP A 23 -0.317 2.867 3.047 1.00 0.28 C ATOM 347 C ASP A 23 0.780 2.720 2.005 1.00 0.24 C ATOM 348 O ASP A 23 1.950 2.536 2.338 1.00 0.24 O ATOM 349 CB ASP A 23 -1.027 1.530 3.252 1.00 0.30 C ATOM 350 CG ASP A 23 -0.316 0.640 4.251 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.770 0.529 5.407 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.717 0.047 3.872 1.00 0.55 O ATOM 0 H ASP A 23 -2.108 3.517 2.182 1.00 0.28 H new ATOM 0 HA ASP A 23 0.122 3.171 3.997 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -2.046 1.712 3.594 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.100 1.011 2.296 1.00 0.30 H new ATOM 357 N LEU A 24 0.393 2.831 0.738 1.00 0.24 N ATOM 358 CA LEU A 24 1.340 2.779 -0.369 1.00 0.22 C ATOM 359 C LEU A 24 2.337 3.920 -0.279 1.00 0.23 C ATOM 360 O LEU A 24 3.485 3.778 -0.686 1.00 0.22 O ATOM 361 CB LEU A 24 0.615 2.846 -1.712 1.00 0.26 C ATOM 362 CG LEU A 24 -0.233 1.627 -2.064 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.868 1.812 -3.429 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.609 0.359 -2.033 1.00 0.27 C ATOM 0 H LEU A 24 -0.578 2.958 0.452 1.00 0.24 H new ATOM 0 HA LEU A 24 1.873 1.831 -0.300 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.028 3.726 -1.714 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.356 2.990 -2.498 1.00 0.26 H new ATOM 0 HG LEU A 24 -1.024 1.526 -1.321 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.471 0.937 -3.671 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.502 2.698 -3.418 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.087 1.934 -4.180 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.015 -0.498 -2.287 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.421 0.444 -2.755 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.024 0.222 -1.035 1.00 0.27 H new ATOM 376 N ALA A 25 1.894 5.043 0.268 1.00 0.26 N ATOM 377 CA ALA A 25 2.763 6.197 0.451 1.00 0.30 C ATOM 378 C ALA A 25 3.934 5.849 1.358 1.00 0.28 C ATOM 379 O ALA A 25 5.033 6.387 1.219 1.00 0.33 O ATOM 380 CB ALA A 25 1.972 7.363 1.024 1.00 0.37 C ATOM 0 H ALA A 25 0.937 5.180 0.593 1.00 0.26 H new ATOM 0 HA ALA A 25 3.161 6.489 -0.521 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.632 8.220 1.157 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.166 7.628 0.339 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.550 7.078 1.988 1.00 0.37 H new ATOM 386 N LYS A 26 3.688 4.934 2.276 1.00 0.26 N ATOM 387 CA LYS A 26 4.709 4.476 3.199 1.00 0.28 C ATOM 388 C LYS A 26 5.446 3.276 2.611 1.00 0.22 C ATOM 389 O LYS A 26 6.678 3.211 2.640 1.00 0.22 O ATOM 390 CB LYS A 26 4.068 4.095 4.533 1.00 0.38 C ATOM 391 CG LYS A 26 3.173 5.180 5.115 1.00 0.49 C ATOM 392 CD LYS A 26 2.610 4.769 6.465 1.00 1.26 C ATOM 393 CE LYS A 26 1.613 5.788 6.998 1.00 1.78 C ATOM 394 NZ LYS A 26 0.369 5.838 6.182 1.00 2.48 N ATOM 0 H LYS A 26 2.779 4.489 2.403 1.00 0.26 H new ATOM 0 HA LYS A 26 5.425 5.281 3.365 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.481 3.187 4.397 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.855 3.862 5.250 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.741 6.104 5.222 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.355 5.387 4.426 1.00 0.49 H new ATOM 0 HD2 LYS A 26 2.123 3.798 6.375 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.426 4.652 7.178 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.359 5.541 8.029 1.00 1.78 H new ATOM 0 HE3 LYS A 26 2.076 6.774 7.011 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 -0.266 6.569 6.562 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 0.609 6.066 5.196 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 -0.107 4.914 6.217 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.676 2.332 2.076 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.223 1.106 1.508 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.099 0.140 1.123 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.588 -1.100 0.407 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.226 -1.351 -0.909 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.671 -2.476 -1.566 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.497 -3.374 -0.912 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.948 -4.509 -1.560 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.966 -4.952 -2.507 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.875 -3.143 0.391 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.421 -2.012 1.043 1.00 1.06 C HETATM 419 C 0A1 A 27 6.098 1.379 0.291 1.00 0.15 C HETATM 420 O 0A1 A 27 7.271 1.029 0.286 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.036 -5.181 -1.987 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.788 -4.166 -3.241 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.327 -5.847 -3.014 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.562 -0.158 2.024 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.386 0.661 0.485 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.666 2.446 2.167 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.528 -3.848 0.906 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.374 -2.659 -2.599 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.722 -1.832 2.075 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.579 -0.646 -1.431 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.847 0.652 2.278 1.00 0.19 H new ATOM 432 N GLN A 28 5.527 2.019 -0.728 1.00 0.15 N ATOM 433 CA GLN A 28 6.210 2.196 -2.010 1.00 0.22 C ATOM 434 C GLN A 28 7.495 2.996 -1.853 1.00 0.27 C ATOM 435 O GLN A 28 8.450 2.794 -2.599 1.00 0.36 O ATOM 436 CB GLN A 28 5.291 2.883 -3.022 1.00 0.27 C ATOM 437 CG GLN A 28 4.098 2.037 -3.433 1.00 0.37 C ATOM 438 CD GLN A 28 3.130 2.795 -4.320 1.00 0.45 C ATOM 439 OE1 GLN A 28 2.995 4.014 -4.211 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.452 2.083 -5.204 1.00 0.38 N ATOM 0 H GLN A 28 4.592 2.424 -0.691 1.00 0.15 H new ATOM 0 HA GLN A 28 6.469 1.204 -2.379 1.00 0.22 H new ATOM 0 HB2 GLN A 28 4.932 3.820 -2.596 1.00 0.27 H new ATOM 0 HB3 GLN A 28 5.869 3.137 -3.911 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.449 1.149 -3.959 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.575 1.693 -2.541 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.593 1.074 -5.263 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.788 2.542 -5.827 1.00 0.38 H new ATOM 449 N LYS A 29 7.521 3.890 -0.876 1.00 0.26 N ATOM 450 CA LYS A 29 8.700 4.681 -0.600 1.00 0.36 C ATOM 451 C LYS A 29 9.860 3.771 -0.200 1.00 0.43 C ATOM 452 O LYS A 29 10.944 3.827 -0.783 1.00 0.55 O ATOM 453 CB LYS A 29 8.396 5.679 0.514 1.00 0.38 C ATOM 454 CG LYS A 29 9.449 6.753 0.665 1.00 0.53 C ATOM 455 CD LYS A 29 9.113 7.709 1.798 1.00 0.84 C ATOM 456 CE LYS A 29 10.102 8.864 1.868 1.00 1.50 C ATOM 457 NZ LYS A 29 10.094 9.680 0.625 1.00 2.36 N ATOM 0 H LYS A 29 6.731 4.083 -0.260 1.00 0.26 H new ATOM 0 HA LYS A 29 8.986 5.229 -1.498 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.433 6.150 0.316 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.299 5.141 1.457 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.418 6.290 0.854 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.538 7.310 -0.268 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.105 8.100 1.658 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.117 7.168 2.744 1.00 0.84 H new ATOM 0 HE2 LYS A 29 9.858 9.499 2.720 1.00 1.50 H new ATOM 0 HE3 LYS A 29 11.105 8.473 2.038 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 10.547 10.598 0.809 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.617 9.180 -0.122 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 9.113 9.834 0.317 1.00 2.36 H new ATOM 471 N ASP A 30 9.615 2.926 0.795 1.00 0.41 N ATOM 472 CA ASP A 30 10.613 1.967 1.257 1.00 0.52 C ATOM 473 C ASP A 30 10.828 0.873 0.215 1.00 0.49 C ATOM 474 O ASP A 30 11.928 0.355 0.051 1.00 0.61 O ATOM 475 CB ASP A 30 10.176 1.343 2.583 1.00 0.57 C ATOM 476 CG ASP A 30 11.326 0.692 3.321 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.574 -0.512 3.118 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.990 1.392 4.116 1.00 0.94 O ATOM 0 H ASP A 30 8.730 2.885 1.300 1.00 0.41 H new ATOM 0 HA ASP A 30 11.553 2.498 1.407 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.732 2.112 3.214 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.402 0.599 2.394 1.00 0.57 H new ATOM 483 N LEU A 31 9.756 0.530 -0.487 1.00 0.37 N ATOM 484 CA LEU A 31 9.780 -0.510 -1.505 1.00 0.41 C ATOM 485 C LEU A 31 10.694 -0.107 -2.662 1.00 0.58 C ATOM 486 O LEU A 31 11.399 -0.941 -3.226 1.00 0.65 O ATOM 487 CB LEU A 31 8.337 -0.772 -1.982 1.00 0.39 C ATOM 488 CG LEU A 31 8.075 -1.989 -2.885 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.371 -1.658 -4.331 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.872 -3.206 -2.440 1.00 1.33 C ATOM 0 H LEU A 31 8.843 0.967 -0.365 1.00 0.37 H new ATOM 0 HA LEU A 31 10.184 -1.432 -1.087 1.00 0.41 H new ATOM 0 HB2 LEU A 31 7.708 -0.873 -1.097 1.00 0.39 H new ATOM 0 HB3 LEU A 31 7.997 0.116 -2.515 1.00 0.39 H new ATOM 0 HG LEU A 31 7.018 -2.239 -2.794 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.179 -2.533 -4.951 1.00 1.16 H new ATOM 0 HD12 LEU A 31 7.732 -0.837 -4.654 1.00 1.16 H new ATOM 0 HD13 LEU A 31 9.416 -1.365 -4.431 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.658 -4.044 -3.104 1.00 1.33 H new ATOM 0 HD22 LEU A 31 9.937 -2.977 -2.476 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.593 -3.471 -1.420 1.00 1.33 H new ATOM 502 N ALA A 32 10.678 1.177 -3.006 1.00 0.66 N ATOM 503 CA ALA A 32 11.571 1.708 -4.029 1.00 0.86 C ATOM 504 C ALA A 32 13.025 1.632 -3.569 1.00 0.94 C ATOM 505 O ALA A 32 13.945 1.523 -4.384 1.00 1.08 O ATOM 506 CB ALA A 32 11.193 3.141 -4.367 1.00 0.96 C ATOM 0 H ALA A 32 10.055 1.870 -2.590 1.00 0.66 H new ATOM 0 HA ALA A 32 11.466 1.099 -4.927 1.00 0.86 H new ATOM 0 HB1 ALA A 32 11.868 3.525 -5.132 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.169 3.169 -4.740 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.270 3.758 -3.472 1.00 0.96 H new ATOM 512 N ASP A 33 13.221 1.704 -2.257 1.00 0.91 N ATOM 513 CA ASP A 33 14.543 1.550 -1.662 1.00 1.06 C ATOM 514 C ASP A 33 14.950 0.084 -1.698 1.00 1.02 C ATOM 515 O ASP A 33 16.115 -0.251 -1.904 1.00 1.18 O ATOM 516 CB ASP A 33 14.538 2.064 -0.218 1.00 1.12 C ATOM 517 CG ASP A 33 15.866 1.870 0.487 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.712 2.789 0.430 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.063 0.814 1.118 1.00 1.38 O ATOM 0 H ASP A 33 12.475 1.869 -1.581 1.00 0.91 H new ATOM 0 HA ASP A 33 15.263 2.135 -2.234 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.284 3.124 -0.217 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.758 1.549 0.342 1.00 1.12 H new HETATM 524 N 0A1 A 34 13.966 -0.782 -1.507 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.161 -2.220 -1.580 1.00 0.82 C HETATM 526 CB 0A1 A 34 12.979 -2.931 -0.912 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.061 -4.441 -0.949 1.00 0.70 C HETATM 528 CD1 0A1 A 34 14.052 -5.123 -0.258 1.00 1.27 C HETATM 529 CE1 0A1 A 34 14.126 -6.501 -0.297 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.197 -7.220 -1.034 1.00 0.94 C HETATM 531 OH 0A1 A 34 13.242 -8.609 -1.093 1.00 1.11 O HETATM 532 CM 0A1 A 34 14.532 -9.110 -0.708 1.00 1.53 C HETATM 533 CE2 0A1 A 34 12.204 -6.557 -1.722 1.00 1.52 C HETATM 534 CD2 0A1 A 34 12.141 -5.179 -1.677 1.00 1.45 C HETATM 535 C 0A1 A 34 14.315 -2.665 -3.036 1.00 0.88 C HETATM 536 O 0A1 A 34 13.349 -3.065 -3.684 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 15.292 -8.711 -1.380 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.752 -8.801 0.314 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 14.532 -10.198 -0.766 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.915 -2.607 0.127 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.057 -2.617 -1.401 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.133 -0.402 -1.057 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 11.471 -7.119 -2.300 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 14.912 -7.022 0.250 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 11.353 -4.661 -2.224 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 14.783 -4.562 0.324 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.076 -2.487 -1.051 1.00 0.82 H new HETATM 548 N NH2 A 35 15.529 -2.572 -3.555 1.00 1.14 N TER 551 NH2 A 35