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 Set 1.1: A 11 ASN : amide:sc= -0.102 X(o=-0.052,f=-0.34) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.051 USER MOD Single : A 3 THR OG1 : rot 42:sc= 0.226 USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.0887 (180deg=-0.483) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= -0.0199 (180deg=-0.14) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0612 (180deg=-0.318) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.417 X(o=-0.42,f=-0.62) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0555 (180deg=-0.242) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.641 -7.769 3.192 1.00 0.95 C HETATM 2 O ACE A 0 13.132 -6.682 3.507 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.185 -9.051 3.758 1.00 1.17 C HETATM 0 H1 ACE A 0 12.399 -9.568 4.309 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.537 -9.687 2.946 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.014 -8.829 4.430 1.00 1.17 H new ATOM 7 N PRO A 1 11.615 -7.865 2.330 1.00 0.84 N ATOM 8 CA PRO A 1 10.913 -6.697 1.794 1.00 0.69 C ATOM 9 C PRO A 1 10.152 -5.934 2.877 1.00 0.57 C ATOM 10 O PRO A 1 9.946 -6.447 3.983 1.00 0.60 O ATOM 11 CB PRO A 1 9.924 -7.287 0.778 1.00 0.75 C ATOM 12 CG PRO A 1 10.340 -8.703 0.568 1.00 0.91 C ATOM 13 CD PRO A 1 11.055 -9.124 1.816 1.00 0.97 C ATOM 0 HA PRO A 1 11.609 -5.980 1.360 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.902 -7.233 1.153 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.950 -6.731 -0.159 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.474 -9.339 0.383 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.992 -8.791 -0.301 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.375 -9.583 2.533 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.836 -9.854 1.605 1.00 0.97 H new ATOM 21 N PRO A 2 9.729 -4.697 2.579 1.00 0.51 N ATOM 22 CA PRO A 2 8.903 -3.903 3.490 1.00 0.47 C ATOM 23 C PRO A 2 7.536 -4.544 3.711 1.00 0.42 C ATOM 24 O PRO A 2 7.154 -5.476 2.993 1.00 0.43 O ATOM 25 CB PRO A 2 8.740 -2.561 2.766 1.00 0.50 C ATOM 26 CG PRO A 2 9.789 -2.539 1.715 1.00 0.55 C ATOM 27 CD PRO A 2 10.031 -3.968 1.338 1.00 0.56 C ATOM 0 HA PRO A 2 9.358 -3.812 4.476 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.746 -2.471 2.328 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.861 -1.727 3.457 1.00 0.50 H new ATOM 0 HG2 PRO A 2 9.463 -1.958 0.852 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.702 -2.074 2.086 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.386 -4.283 0.518 1.00 0.56 H new ATOM 0 HD3 PRO A 2 11.059 -4.131 1.015 1.00 0.56 H new ATOM 35 N THR A 3 6.808 -4.053 4.699 1.00 0.45 N ATOM 36 CA THR A 3 5.465 -4.528 4.957 1.00 0.45 C ATOM 37 C THR A 3 4.543 -4.130 3.811 1.00 0.38 C ATOM 38 O THR A 3 4.268 -2.948 3.611 1.00 0.44 O ATOM 39 CB THR A 3 4.935 -3.954 6.282 1.00 0.57 C ATOM 40 OG1 THR A 3 5.180 -2.541 6.335 1.00 0.63 O ATOM 41 CG2 THR A 3 5.600 -4.635 7.467 1.00 0.70 C ATOM 0 H THR A 3 7.128 -3.323 5.336 1.00 0.45 H new ATOM 0 HA THR A 3 5.490 -5.615 5.035 1.00 0.45 H new ATOM 0 HB THR A 3 3.862 -4.138 6.333 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.976 -2.141 5.464 1.00 0.63 H new ATOM 0 HG21 THR A 3 5.211 -4.214 8.394 1.00 0.70 H new ATOM 0 HG22 THR A 3 5.390 -5.704 7.437 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.677 -4.476 7.421 1.00 0.70 H new ATOM 49 N LYS A 4 4.089 -5.110 3.041 1.00 0.36 N ATOM 50 CA LYS A 4 3.281 -4.826 1.872 1.00 0.32 C ATOM 51 C LYS A 4 1.805 -4.739 2.238 1.00 0.30 C ATOM 52 O LYS A 4 1.339 -5.428 3.151 1.00 0.37 O ATOM 53 CB LYS A 4 3.505 -5.869 0.770 1.00 0.40 C ATOM 54 CG LYS A 4 3.349 -7.315 1.210 1.00 0.54 C ATOM 55 CD LYS A 4 4.695 -7.960 1.506 1.00 0.91 C ATOM 56 CE LYS A 4 4.547 -9.441 1.806 1.00 1.42 C ATOM 57 NZ LYS A 4 3.923 -10.178 0.675 1.00 1.96 N ATOM 0 H LYS A 4 4.267 -6.101 3.206 1.00 0.36 H new ATOM 0 HA LYS A 4 3.595 -3.857 1.483 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.803 -5.674 -0.041 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.507 -5.735 0.363 1.00 0.40 H new ATOM 0 HG2 LYS A 4 2.721 -7.359 2.099 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.838 -7.880 0.430 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.360 -7.825 0.653 1.00 0.91 H new ATOM 0 HD3 LYS A 4 5.161 -7.460 2.355 1.00 0.91 H new ATOM 0 HE2 LYS A 4 5.527 -9.867 2.020 1.00 1.42 H new ATOM 0 HE3 LYS A 4 3.940 -9.571 2.702 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.111 -11.196 0.778 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 2.896 -10.014 0.678 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.325 -9.840 -0.223 1.00 1.96 H new ATOM 71 N PRO A 5 1.046 -3.894 1.528 1.00 0.29 N ATOM 72 CA PRO A 5 -0.359 -3.662 1.817 1.00 0.33 C ATOM 73 C PRO A 5 -1.256 -4.709 1.169 1.00 0.33 C ATOM 74 O PRO A 5 -0.811 -5.484 0.316 1.00 0.42 O ATOM 75 CB PRO A 5 -0.628 -2.278 1.206 1.00 0.38 C ATOM 76 CG PRO A 5 0.615 -1.880 0.468 1.00 0.44 C ATOM 77 CD PRO A 5 1.479 -3.100 0.372 1.00 0.36 C ATOM 0 HA PRO A 5 -0.571 -3.718 2.885 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.483 -2.313 0.531 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -0.865 -1.552 1.984 1.00 0.38 H new ATOM 0 HG2 PRO A 5 0.370 -1.503 -0.525 1.00 0.44 H new ATOM 0 HG3 PRO A 5 1.136 -1.080 0.994 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.324 -3.633 -0.566 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.539 -2.851 0.426 1.00 0.36 H new ATOM 85 N THR A 6 -2.512 -4.739 1.576 1.00 0.41 N ATOM 86 CA THR A 6 -3.472 -5.641 0.977 1.00 0.48 C ATOM 87 C THR A 6 -4.126 -4.971 -0.222 1.00 0.36 C ATOM 88 O THR A 6 -4.428 -3.777 -0.195 1.00 0.34 O ATOM 89 CB THR A 6 -4.546 -6.093 1.992 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.420 -7.067 1.405 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.364 -4.913 2.504 1.00 0.74 C ATOM 0 H THR A 6 -2.888 -4.149 2.318 1.00 0.41 H new ATOM 0 HA THR A 6 -2.938 -6.533 0.650 1.00 0.48 H new ATOM 0 HB THR A 6 -4.024 -6.542 2.837 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.092 -7.342 2.063 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.109 -5.268 3.216 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.704 -4.199 2.996 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.865 -4.427 1.667 1.00 0.74 H new ATOM 99 N LYS A 7 -4.307 -5.732 -1.281 1.00 0.36 N ATOM 100 CA LYS A 7 -4.900 -5.207 -2.498 1.00 0.30 C ATOM 101 C LYS A 7 -6.415 -5.130 -2.343 1.00 0.28 C ATOM 102 O LYS A 7 -7.051 -6.117 -1.969 1.00 0.37 O ATOM 103 CB LYS A 7 -4.527 -6.096 -3.688 1.00 0.38 C ATOM 104 CG LYS A 7 -3.028 -6.339 -3.817 1.00 0.52 C ATOM 105 CD LYS A 7 -2.265 -5.036 -3.986 1.00 0.64 C ATOM 106 CE LYS A 7 -0.760 -5.261 -4.044 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.365 -6.164 -5.158 1.00 1.68 N ATOM 0 H LYS A 7 -4.052 -6.719 -1.326 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.516 -4.204 -2.681 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.036 -7.055 -3.589 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.893 -5.635 -4.605 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.666 -6.862 -2.932 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.836 -6.988 -4.671 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.593 -4.539 -4.899 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.500 -4.368 -3.158 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.256 -4.302 -4.161 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.422 -5.685 -3.099 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.671 -6.166 -5.252 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.697 -7.129 -4.957 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.793 -5.829 -6.045 1.00 1.68 H new ATOM 121 N PRO A 8 -7.016 -3.965 -2.622 1.00 0.30 N ATOM 122 CA PRO A 8 -8.452 -3.779 -2.480 1.00 0.36 C ATOM 123 C PRO A 8 -9.233 -4.363 -3.649 1.00 0.28 C ATOM 124 O PRO A 8 -9.394 -3.723 -4.689 1.00 0.35 O ATOM 125 CB PRO A 8 -8.635 -2.260 -2.424 1.00 0.55 C ATOM 126 CG PRO A 8 -7.285 -1.649 -2.624 1.00 0.73 C ATOM 127 CD PRO A 8 -6.356 -2.739 -3.083 1.00 0.37 C ATOM 0 HA PRO A 8 -8.830 -4.292 -1.596 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.328 -1.926 -3.197 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -9.057 -1.958 -1.466 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.332 -0.850 -3.363 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.925 -1.204 -1.696 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -6.233 -2.732 -4.166 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.362 -2.630 -2.648 1.00 0.37 H new ATOM 135 N GLY A 9 -9.683 -5.593 -3.484 1.00 0.31 N ATOM 136 CA GLY A 9 -10.519 -6.218 -4.483 1.00 0.37 C ATOM 137 C GLY A 9 -11.972 -6.188 -4.084 1.00 0.47 C ATOM 138 O GLY A 9 -12.769 -5.436 -4.644 1.00 0.51 O ATOM 0 H GLY A 9 -9.483 -6.174 -2.670 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.392 -5.707 -5.437 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.202 -7.251 -4.630 1.00 0.37 H new ATOM 142 N ASP A 10 -12.302 -6.988 -3.090 1.00 0.62 N ATOM 143 CA ASP A 10 -13.658 -7.048 -2.555 1.00 0.82 C ATOM 144 C ASP A 10 -13.860 -5.966 -1.507 1.00 0.85 C ATOM 145 O ASP A 10 -14.957 -5.439 -1.331 1.00 1.09 O ATOM 146 CB ASP A 10 -13.926 -8.429 -1.953 1.00 1.05 C ATOM 147 CG ASP A 10 -15.284 -8.533 -1.288 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.366 -8.339 -0.056 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.280 -8.790 -1.996 1.00 2.32 O ATOM 0 H ASP A 10 -11.644 -7.615 -2.628 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.364 -6.878 -3.368 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.854 -9.182 -2.738 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.151 -8.657 -1.221 1.00 1.05 H new ATOM 154 N ASN A 11 -12.777 -5.615 -0.841 1.00 0.71 N ATOM 155 CA ASN A 11 -12.801 -4.588 0.191 1.00 0.81 C ATOM 156 C ASN A 11 -12.386 -3.252 -0.418 1.00 0.62 C ATOM 157 O ASN A 11 -11.938 -2.348 0.277 1.00 0.71 O ATOM 158 CB ASN A 11 -11.869 -4.959 1.353 1.00 1.00 C ATOM 159 CG ASN A 11 -12.248 -4.276 2.661 1.00 1.72 C ATOM 160 OD1 ASN A 11 -12.841 -3.197 2.674 1.00 2.31 O ATOM 161 ND2 ASN A 11 -11.905 -4.905 3.774 1.00 2.49 N ATOM 0 H ASN A 11 -11.858 -6.029 -0.996 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.813 -4.507 0.588 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.887 -6.040 1.495 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.846 -4.689 1.091 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -12.131 -4.497 4.681 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -11.414 -5.798 3.725 1.00 2.49 H new ATOM 168 N ALA A 12 -12.538 -3.141 -1.734 1.00 0.42 N ATOM 169 CA ALA A 12 -12.136 -1.945 -2.476 1.00 0.31 C ATOM 170 C ALA A 12 -13.061 -0.754 -2.216 1.00 0.32 C ATOM 171 O ALA A 12 -13.269 0.090 -3.092 1.00 0.40 O ATOM 172 CB ALA A 12 -12.100 -2.251 -3.955 1.00 0.32 C ATOM 0 H ALA A 12 -12.942 -3.874 -2.317 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.143 -1.665 -2.125 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.800 -1.358 -4.504 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.384 -3.051 -4.144 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -13.090 -2.565 -4.286 1.00 0.32 H new ATOM 178 N THR A 13 -13.602 -0.698 -1.015 1.00 0.36 N ATOM 179 CA THR A 13 -14.414 0.423 -0.578 1.00 0.43 C ATOM 180 C THR A 13 -13.599 1.705 -0.627 1.00 0.33 C ATOM 181 O THR A 13 -12.381 1.663 -0.471 1.00 0.24 O ATOM 182 CB THR A 13 -14.915 0.214 0.865 1.00 0.56 C ATOM 183 OG1 THR A 13 -13.804 -0.056 1.733 1.00 0.59 O ATOM 184 CG2 THR A 13 -15.906 -0.930 0.939 1.00 0.74 C ATOM 0 H THR A 13 -13.491 -1.429 -0.313 1.00 0.36 H new ATOM 0 HA THR A 13 -15.271 0.495 -1.248 1.00 0.43 H new ATOM 0 HB THR A 13 -15.418 1.127 1.184 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.128 -0.186 2.649 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.242 -1.054 1.968 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.763 -0.711 0.301 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.427 -1.849 0.600 1.00 0.74 H new ATOM 192 N PRO A 14 -14.249 2.858 -0.843 1.00 0.40 N ATOM 193 CA PRO A 14 -13.562 4.153 -0.873 1.00 0.38 C ATOM 194 C PRO A 14 -12.677 4.355 0.354 1.00 0.30 C ATOM 195 O PRO A 14 -11.607 4.956 0.268 1.00 0.32 O ATOM 196 CB PRO A 14 -14.710 5.161 -0.880 1.00 0.52 C ATOM 197 CG PRO A 14 -15.858 4.431 -1.482 1.00 0.68 C ATOM 198 CD PRO A 14 -15.698 2.993 -1.082 1.00 0.56 C ATOM 0 HA PRO A 14 -12.894 4.248 -1.729 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.943 5.501 0.129 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.455 6.046 -1.463 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.806 4.832 -1.122 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.859 4.535 -2.567 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.275 2.759 -0.187 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -16.039 2.318 -1.867 1.00 0.56 H new ATOM 206 N GLU A 15 -13.133 3.827 1.483 1.00 0.34 N ATOM 207 CA GLU A 15 -12.403 3.920 2.737 1.00 0.38 C ATOM 208 C GLU A 15 -11.099 3.128 2.686 1.00 0.32 C ATOM 209 O GLU A 15 -10.015 3.673 2.910 1.00 0.39 O ATOM 210 CB GLU A 15 -13.275 3.408 3.869 1.00 0.53 C ATOM 211 CG GLU A 15 -14.521 4.241 4.094 1.00 0.69 C ATOM 212 CD GLU A 15 -14.201 5.683 4.422 1.00 1.65 C ATOM 213 OE1 GLU A 15 -13.916 5.985 5.598 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.234 6.525 3.502 1.00 2.44 O ATOM 0 H GLU A 15 -14.017 3.324 1.553 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.150 4.966 2.908 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.568 2.380 3.655 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -12.689 3.388 4.788 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.145 4.204 3.201 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.103 3.807 4.907 1.00 0.69 H new ATOM 221 N LYS A 16 -11.210 1.840 2.379 1.00 0.27 N ATOM 222 CA LYS A 16 -10.054 0.950 2.358 1.00 0.26 C ATOM 223 C LYS A 16 -9.149 1.285 1.182 1.00 0.19 C ATOM 224 O LYS A 16 -7.925 1.199 1.274 1.00 0.25 O ATOM 225 CB LYS A 16 -10.513 -0.505 2.269 1.00 0.30 C ATOM 226 CG LYS A 16 -9.385 -1.523 2.383 1.00 0.44 C ATOM 227 CD LYS A 16 -8.761 -1.531 3.772 1.00 1.16 C ATOM 228 CE LYS A 16 -9.744 -2.010 4.829 1.00 1.17 C ATOM 229 NZ LYS A 16 -9.123 -2.068 6.178 1.00 1.80 N ATOM 0 H LYS A 16 -12.092 1.387 2.140 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.491 1.088 3.281 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.240 -0.694 3.059 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -11.028 -0.655 1.320 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.769 -2.517 2.153 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.618 -1.298 1.642 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -7.883 -2.177 3.773 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -8.418 -0.527 4.022 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -10.605 -1.341 4.854 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -10.116 -2.998 4.558 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -9.826 -2.399 6.870 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -8.317 -2.725 6.161 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -8.791 -1.120 6.448 1.00 1.80 H new ATOM 243 N LEU A 17 -9.770 1.677 0.083 1.00 0.14 N ATOM 244 CA LEU A 17 -9.054 2.091 -1.107 1.00 0.13 C ATOM 245 C LEU A 17 -8.176 3.297 -0.795 1.00 0.15 C ATOM 246 O LEU A 17 -6.999 3.323 -1.143 1.00 0.19 O ATOM 247 CB LEU A 17 -10.061 2.431 -2.207 1.00 0.18 C ATOM 248 CG LEU A 17 -9.480 2.858 -3.555 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.693 1.725 -4.196 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.598 3.311 -4.474 1.00 0.36 C ATOM 0 H LEU A 17 -10.785 1.717 -0.008 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.412 1.280 -1.449 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.696 1.560 -2.370 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.705 3.232 -1.844 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.794 3.688 -3.388 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -8.291 2.057 -5.153 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.873 1.435 -3.539 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.350 0.870 -4.355 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -10.180 3.615 -5.434 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -11.299 2.490 -4.627 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -11.121 4.155 -4.023 1.00 0.36 H new ATOM 262 N ALA A 18 -8.753 4.279 -0.110 1.00 0.16 N ATOM 263 CA ALA A 18 -8.015 5.469 0.287 1.00 0.21 C ATOM 264 C ALA A 18 -6.890 5.108 1.246 1.00 0.20 C ATOM 265 O ALA A 18 -5.806 5.692 1.192 1.00 0.23 O ATOM 266 CB ALA A 18 -8.947 6.485 0.926 1.00 0.27 C ATOM 0 H ALA A 18 -9.731 4.272 0.181 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.577 5.913 -0.607 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.378 7.368 1.217 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.720 6.770 0.212 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.413 6.047 1.809 1.00 0.27 H new ATOM 272 N LYS A 19 -7.155 4.142 2.122 1.00 0.19 N ATOM 273 CA LYS A 19 -6.138 3.641 3.033 1.00 0.22 C ATOM 274 C LYS A 19 -4.973 3.073 2.237 1.00 0.22 C ATOM 275 O LYS A 19 -3.825 3.420 2.474 1.00 0.27 O ATOM 276 CB LYS A 19 -6.703 2.552 3.947 1.00 0.29 C ATOM 277 CG LYS A 19 -5.682 2.023 4.942 1.00 0.43 C ATOM 278 CD LYS A 19 -6.022 0.619 5.408 1.00 1.34 C ATOM 279 CE LYS A 19 -5.004 0.101 6.413 1.00 1.73 C ATOM 280 NZ LYS A 19 -3.608 0.235 5.915 1.00 2.54 N ATOM 0 H LYS A 19 -8.066 3.693 2.218 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.799 4.471 3.652 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.560 2.950 4.491 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.069 1.726 3.336 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -4.693 2.024 4.483 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.634 2.690 5.803 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.014 0.615 5.859 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -6.060 -0.051 4.549 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -5.109 0.649 7.349 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -5.212 -0.946 6.632 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -2.974 -0.347 6.498 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -3.560 -0.085 4.926 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -3.313 1.231 5.972 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.294 2.216 1.274 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.289 1.576 0.433 1.00 0.22 C HETATM 296 CB 0A1 A 20 -4.969 0.609 -0.542 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.026 -0.039 -1.530 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.039 0.319 -2.873 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.181 -0.272 -3.778 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.287 -1.240 -3.346 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.409 -1.846 -4.235 1.00 0.48 O HETATM 302 CM 0A1 A 20 -1.914 -1.797 -5.577 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.258 -1.607 -2.016 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.122 -1.008 -1.121 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.479 2.615 -0.334 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.255 2.531 -0.406 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -2.871 -2.317 -5.625 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.050 -0.758 -5.877 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.205 -2.279 -6.250 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.472 -0.172 0.029 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.740 1.148 -1.092 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.281 1.987 1.154 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.556 -2.367 -1.673 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.206 0.021 -4.828 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.093 -1.303 -0.072 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.739 1.080 -3.217 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.605 1.019 1.073 1.00 0.22 H new ATOM 318 N GLN A 21 -4.170 3.603 -0.883 1.00 0.21 N ATOM 319 CA GLN A 21 -3.524 4.659 -1.654 1.00 0.26 C ATOM 320 C GLN A 21 -2.530 5.430 -0.797 1.00 0.29 C ATOM 321 O GLN A 21 -1.409 5.711 -1.226 1.00 0.34 O ATOM 322 CB GLN A 21 -4.579 5.611 -2.217 1.00 0.27 C ATOM 323 CG GLN A 21 -5.546 4.932 -3.169 1.00 0.30 C ATOM 324 CD GLN A 21 -6.541 5.886 -3.794 1.00 1.32 C ATOM 325 OE1 GLN A 21 -6.915 6.898 -3.198 1.00 1.99 O ATOM 326 NE2 GLN A 21 -6.983 5.566 -4.998 1.00 1.78 N ATOM 0 H GLN A 21 -5.183 3.697 -0.809 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.978 4.198 -2.477 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -5.139 6.051 -1.392 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -4.081 6.429 -2.737 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.980 4.439 -3.960 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -6.088 4.154 -2.632 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -6.647 4.719 -5.456 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -7.660 6.166 -5.469 1.00 1.78 H new ATOM 335 N ALA A 22 -2.939 5.752 0.421 1.00 0.27 N ATOM 336 CA ALA A 22 -2.092 6.500 1.340 1.00 0.33 C ATOM 337 C ALA A 22 -1.029 5.600 1.965 1.00 0.31 C ATOM 338 O ALA A 22 0.038 6.061 2.370 1.00 0.34 O ATOM 339 CB ALA A 22 -2.936 7.145 2.426 1.00 0.38 C ATOM 0 H ALA A 22 -3.855 5.507 0.797 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.585 7.280 0.773 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.291 7.701 3.106 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.656 7.825 1.971 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.468 6.372 2.981 1.00 0.38 H new ATOM 345 N ASP A 23 -1.331 4.314 2.045 1.00 0.28 N ATOM 346 CA ASP A 23 -0.423 3.340 2.637 1.00 0.28 C ATOM 347 C ASP A 23 0.690 2.990 1.658 1.00 0.24 C ATOM 348 O ASP A 23 1.777 2.576 2.055 1.00 0.24 O ATOM 349 CB ASP A 23 -1.194 2.086 3.051 1.00 0.30 C ATOM 350 CG ASP A 23 -0.356 1.107 3.847 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.059 1.449 4.975 1.00 0.57 O ATOM 352 OD2 ASP A 23 -0.149 -0.025 3.369 1.00 0.55 O ATOM 0 H ASP A 23 -2.206 3.916 1.704 1.00 0.28 H new ATOM 0 HA ASP A 23 0.030 3.776 3.527 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -2.060 2.379 3.644 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.572 1.588 2.158 1.00 0.30 H new ATOM 357 N LEU A 24 0.418 3.172 0.371 1.00 0.24 N ATOM 358 CA LEU A 24 1.444 3.008 -0.648 1.00 0.22 C ATOM 359 C LEU A 24 2.550 4.032 -0.449 1.00 0.23 C ATOM 360 O LEU A 24 3.712 3.768 -0.750 1.00 0.22 O ATOM 361 CB LEU A 24 0.858 3.150 -2.050 1.00 0.26 C ATOM 362 CG LEU A 24 -0.062 2.016 -2.490 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.574 2.271 -3.894 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.662 0.679 -2.421 1.00 0.27 C ATOM 0 H LEU A 24 -0.500 3.432 0.011 1.00 0.24 H new ATOM 0 HA LEU A 24 1.857 2.004 -0.548 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.303 4.087 -2.101 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.679 3.227 -2.763 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.913 1.978 -1.810 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.230 1.454 -4.196 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.130 3.209 -3.914 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.269 2.334 -4.583 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.012 -0.117 -2.739 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.532 0.702 -3.078 1.00 0.27 H new ATOM 0 HD23 LEU A 24 0.985 0.493 -1.397 1.00 0.27 H new ATOM 376 N ALA A 25 2.177 5.197 0.074 1.00 0.26 N ATOM 377 CA ALA A 25 3.137 6.246 0.385 1.00 0.30 C ATOM 378 C ALA A 25 4.079 5.800 1.497 1.00 0.28 C ATOM 379 O ALA A 25 5.160 6.354 1.674 1.00 0.33 O ATOM 380 CB ALA A 25 2.415 7.526 0.775 1.00 0.37 C ATOM 0 H ALA A 25 1.210 5.437 0.292 1.00 0.26 H new ATOM 0 HA ALA A 25 3.733 6.444 -0.506 1.00 0.30 H new ATOM 0 HB1 ALA A 25 3.146 8.301 1.005 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.785 7.855 -0.052 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.795 7.341 1.652 1.00 0.37 H new ATOM 386 N LYS A 26 3.648 4.796 2.243 1.00 0.26 N ATOM 387 CA LYS A 26 4.465 4.190 3.282 1.00 0.28 C ATOM 388 C LYS A 26 5.268 3.039 2.693 1.00 0.22 C ATOM 389 O LYS A 26 6.494 2.989 2.812 1.00 0.22 O ATOM 390 CB LYS A 26 3.573 3.668 4.412 1.00 0.38 C ATOM 391 CG LYS A 26 2.755 4.746 5.108 1.00 0.49 C ATOM 392 CD LYS A 26 3.606 5.596 6.039 1.00 1.26 C ATOM 393 CE LYS A 26 4.091 4.796 7.240 1.00 1.78 C ATOM 394 NZ LYS A 26 4.873 5.634 8.183 1.00 2.48 N ATOM 0 H LYS A 26 2.723 4.378 2.146 1.00 0.26 H new ATOM 0 HA LYS A 26 5.146 4.941 3.683 1.00 0.28 H new ATOM 0 HB2 LYS A 26 2.894 2.917 4.007 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.198 3.167 5.152 1.00 0.38 H new ATOM 0 HG2 LYS A 26 2.287 5.386 4.360 1.00 0.49 H new ATOM 0 HG3 LYS A 26 1.951 4.280 5.677 1.00 0.49 H new ATOM 0 HD2 LYS A 26 4.463 5.989 5.492 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.026 6.453 6.382 1.00 1.26 H new ATOM 0 HE2 LYS A 26 3.235 4.367 7.760 1.00 1.78 H new ATOM 0 HE3 LYS A 26 4.706 3.964 6.898 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 5.185 5.053 8.987 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 5.704 6.024 7.694 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 4.278 6.414 8.530 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.557 2.130 2.031 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.155 0.929 1.466 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.075 0.042 0.839 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.634 -1.155 0.101 1.00 0.22 C HETATM 412 CD1 0A1 A 27 5.306 -2.161 0.783 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.829 -3.253 0.114 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.683 -3.347 -1.253 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.203 -4.446 -1.916 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.471 -4.700 -3.123 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.014 -2.355 -1.951 1.00 1.02 C HETATM 418 CD2 0A1 A 27 4.499 -1.270 -1.276 1.00 1.06 C HETATM 419 C 0A1 A 27 6.217 1.261 0.424 1.00 0.15 C HETATM 420 O 0A1 A 27 7.367 0.858 0.558 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.426 -4.896 -2.881 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.535 -3.830 -3.777 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.895 -5.567 -3.630 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.401 -0.306 1.622 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.480 0.640 0.149 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.549 2.275 1.970 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 4.895 -2.433 -3.032 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 6.353 -4.034 0.665 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 3.978 -0.490 -1.831 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 5.423 -2.089 1.864 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.640 0.392 2.281 1.00 0.19 H new ATOM 432 N GLN A 28 5.829 1.997 -0.610 1.00 0.15 N ATOM 433 CA GLN A 28 6.729 2.299 -1.716 1.00 0.22 C ATOM 434 C GLN A 28 7.901 3.164 -1.265 1.00 0.27 C ATOM 435 O GLN A 28 8.985 3.100 -1.844 1.00 0.36 O ATOM 436 CB GLN A 28 5.966 2.975 -2.852 1.00 0.27 C ATOM 437 CG GLN A 28 5.027 2.027 -3.580 1.00 0.37 C ATOM 438 CD GLN A 28 4.205 2.719 -4.646 1.00 0.45 C ATOM 439 OE1 GLN A 28 4.623 3.730 -5.210 1.00 0.72 O ATOM 440 NE2 GLN A 28 3.044 2.164 -4.951 1.00 0.38 N ATOM 0 H GLN A 28 4.895 2.396 -0.706 1.00 0.15 H new ATOM 0 HA GLN A 28 7.138 1.357 -2.080 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.392 3.810 -2.451 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.678 3.391 -3.564 1.00 0.27 H new ATOM 0 HG2 GLN A 28 5.609 1.227 -4.038 1.00 0.37 H new ATOM 0 HG3 GLN A 28 4.358 1.560 -2.858 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.735 1.326 -4.459 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.458 2.574 -5.678 1.00 0.38 H new ATOM 449 N LYS A 29 7.681 3.958 -0.229 1.00 0.26 N ATOM 450 CA LYS A 29 8.726 4.782 0.338 1.00 0.36 C ATOM 451 C LYS A 29 9.819 3.910 0.949 1.00 0.43 C ATOM 452 O LYS A 29 10.998 4.046 0.616 1.00 0.55 O ATOM 453 CB LYS A 29 8.130 5.706 1.395 1.00 0.38 C ATOM 454 CG LYS A 29 9.141 6.647 2.010 1.00 0.53 C ATOM 455 CD LYS A 29 8.492 7.601 3.000 1.00 0.84 C ATOM 456 CE LYS A 29 7.503 8.539 2.319 1.00 1.50 C ATOM 457 NZ LYS A 29 8.156 9.389 1.288 1.00 2.36 N ATOM 0 H LYS A 29 6.778 4.046 0.237 1.00 0.26 H new ATOM 0 HA LYS A 29 9.173 5.385 -0.452 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.328 6.291 0.945 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.681 5.102 2.183 1.00 0.38 H new ATOM 0 HG2 LYS A 29 9.915 6.070 2.515 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.632 7.219 1.223 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.977 7.029 3.772 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.264 8.187 3.499 1.00 0.84 H new ATOM 0 HE2 LYS A 29 6.709 7.953 1.855 1.00 1.50 H new ATOM 0 HE3 LYS A 29 7.033 9.176 3.069 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 7.503 10.144 0.996 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 9.020 9.812 1.683 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 8.402 8.806 0.463 1.00 2.36 H new ATOM 471 N ASP A 30 9.416 3.011 1.839 1.00 0.41 N ATOM 472 CA ASP A 30 10.351 2.081 2.468 1.00 0.52 C ATOM 473 C ASP A 30 10.900 1.105 1.429 1.00 0.49 C ATOM 474 O ASP A 30 12.042 0.647 1.519 1.00 0.61 O ATOM 475 CB ASP A 30 9.657 1.323 3.606 1.00 0.57 C ATOM 476 CG ASP A 30 10.634 0.598 4.510 1.00 0.71 C ATOM 477 OD1 ASP A 30 10.680 -0.649 4.475 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.360 1.275 5.269 1.00 0.94 O ATOM 0 H ASP A 30 8.448 2.905 2.143 1.00 0.41 H new ATOM 0 HA ASP A 30 11.184 2.645 2.887 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.072 2.025 4.200 1.00 0.57 H new ATOM 0 HB3 ASP A 30 8.957 0.602 3.183 1.00 0.57 H new ATOM 483 N LEU A 31 10.074 0.811 0.431 1.00 0.37 N ATOM 484 CA LEU A 31 10.445 -0.067 -0.672 1.00 0.41 C ATOM 485 C LEU A 31 11.598 0.522 -1.478 1.00 0.58 C ATOM 486 O LEU A 31 12.427 -0.210 -2.014 1.00 0.65 O ATOM 487 CB LEU A 31 9.234 -0.278 -1.585 1.00 0.39 C ATOM 488 CG LEU A 31 9.397 -1.323 -2.689 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.345 -2.727 -2.111 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.323 -1.140 -3.747 1.00 1.33 C ATOM 0 H LEU A 31 9.124 1.177 0.364 1.00 0.37 H new ATOM 0 HA LEU A 31 10.770 -1.022 -0.259 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.383 -0.563 -0.966 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.985 0.676 -2.050 1.00 0.39 H new ATOM 0 HG LEU A 31 10.372 -1.185 -3.156 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.463 -3.455 -2.913 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.149 -2.852 -1.386 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.385 -2.882 -1.618 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.450 -1.890 -4.528 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.340 -1.254 -3.291 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.408 -0.145 -4.183 1.00 1.33 H new ATOM 502 N ALA A 32 11.639 1.844 -1.564 1.00 0.66 N ATOM 503 CA ALA A 32 12.704 2.534 -2.284 1.00 0.86 C ATOM 504 C ALA A 32 14.063 2.282 -1.634 1.00 0.94 C ATOM 505 O ALA A 32 15.088 2.234 -2.315 1.00 1.08 O ATOM 506 CB ALA A 32 12.419 4.025 -2.352 1.00 0.96 C ATOM 0 H ALA A 32 10.946 2.463 -1.144 1.00 0.66 H new ATOM 0 HA ALA A 32 12.736 2.136 -3.298 1.00 0.86 H new ATOM 0 HB1 ALA A 32 13.223 4.525 -2.892 1.00 0.96 H new ATOM 0 HB2 ALA A 32 11.475 4.192 -2.871 1.00 0.96 H new ATOM 0 HB3 ALA A 32 12.354 4.430 -1.342 1.00 0.96 H new ATOM 512 N ASP A 33 14.065 2.121 -0.316 1.00 0.91 N ATOM 513 CA ASP A 33 15.294 1.821 0.413 1.00 1.06 C ATOM 514 C ASP A 33 15.610 0.334 0.304 1.00 1.02 C ATOM 515 O ASP A 33 16.770 -0.078 0.323 1.00 1.18 O ATOM 516 CB ASP A 33 15.164 2.233 1.880 1.00 1.12 C ATOM 517 CG ASP A 33 16.461 2.064 2.648 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.339 2.946 2.550 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.609 1.041 3.351 1.00 1.38 O ATOM 0 H ASP A 33 13.233 2.193 0.269 1.00 0.91 H new ATOM 0 HA ASP A 33 16.112 2.390 -0.029 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.846 3.274 1.935 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.385 1.636 2.354 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.555 -0.462 0.181 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.674 -1.897 -0.047 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.285 -2.532 -0.021 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.253 -3.958 -0.515 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.545 -4.292 -1.659 1.00 1.27 C HETATM 529 CE1 0A1 A 34 12.518 -5.585 -2.130 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.203 -6.574 -1.458 1.00 0.94 C HETATM 531 OH 0A1 A 34 13.163 -7.875 -1.954 1.00 1.11 O HETATM 532 CM 0A1 A 34 13.742 -8.808 -1.028 1.00 1.53 C HETATM 533 CE2 0A1 A 34 13.917 -6.260 -0.310 1.00 1.52 C HETATM 534 CD2 0A1 A 34 13.937 -4.962 0.151 1.00 1.45 C HETATM 535 C 0A1 A 34 15.365 -2.179 -1.381 1.00 0.88 C HETATM 536 O 0A1 A 34 16.180 -3.095 -1.492 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 14.783 -8.540 -0.845 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 13.189 -8.779 -0.089 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.694 -9.813 -1.447 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.902 -2.503 0.999 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.611 -1.931 -0.631 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.636 -0.043 0.325 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 14.461 -7.038 0.225 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 11.956 -5.826 -3.032 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 14.499 -4.721 1.053 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 11.999 -3.516 -2.196 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.284 -2.332 0.745 1.00 0.82 H new HETATM 548 N NH2 A 35 15.036 -1.389 -2.392 1.00 1.14 N TER 551 NH2 A 35