USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 48:sc= 0.123 USER MOD Single : A 4 LYS NZ :NH3+ -172:sc=-0.00755 (180deg=-0.105) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00557) USER MOD Single : A 11 ASN : amide:sc= -1.44! C(o=-1.4!,f=-3.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 16 LYS NZ :NH3+ 152:sc= -0.958 (180deg=-2.21!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= -0.0119 (180deg=-0.145) USER MOD Single : A 28 GLN : amide:sc= -0.441 K(o=-0.44,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= -0.0538 (180deg=-0.279) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.274 -6.758 2.419 1.00 0.95 C HETATM 2 O ACE A 0 12.584 -5.568 2.507 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.192 -7.833 2.929 1.00 1.17 C HETATM 0 H1 ACE A 0 12.684 -8.408 3.703 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.469 -8.495 2.108 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.090 -7.377 3.346 1.00 1.17 H new ATOM 7 N PRO A 1 11.120 -7.150 1.858 1.00 0.84 N ATOM 8 CA PRO A 1 10.083 -6.204 1.453 1.00 0.69 C ATOM 9 C PRO A 1 9.481 -5.482 2.655 1.00 0.57 C ATOM 10 O PRO A 1 9.510 -6.000 3.775 1.00 0.60 O ATOM 11 CB PRO A 1 9.021 -7.081 0.782 1.00 0.75 C ATOM 12 CG PRO A 1 9.668 -8.399 0.541 1.00 0.91 C ATOM 13 CD PRO A 1 10.725 -8.543 1.594 1.00 0.97 C ATOM 0 HA PRO A 1 10.477 -5.426 0.800 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.144 -7.188 1.420 1.00 0.75 H new ATOM 0 HB3 PRO A 1 8.682 -6.636 -0.154 1.00 0.75 H new ATOM 0 HG2 PRO A 1 8.940 -9.208 0.606 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.104 -8.442 -0.457 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.339 -9.030 2.490 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.566 -9.141 1.243 1.00 0.97 H new ATOM 21 N PRO A 2 8.925 -4.283 2.444 1.00 0.51 N ATOM 22 CA PRO A 2 8.248 -3.535 3.499 1.00 0.47 C ATOM 23 C PRO A 2 6.914 -4.175 3.849 1.00 0.42 C ATOM 24 O PRO A 2 6.542 -5.197 3.269 1.00 0.43 O ATOM 25 CB PRO A 2 8.032 -2.140 2.891 1.00 0.50 C ATOM 26 CG PRO A 2 8.758 -2.134 1.586 1.00 0.55 C ATOM 27 CD PRO A 2 8.894 -3.566 1.164 1.00 0.56 C ATOM 0 HA PRO A 2 8.825 -3.508 4.423 1.00 0.47 H new ATOM 0 HB2 PRO A 2 6.970 -1.939 2.746 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.416 -1.364 3.553 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.208 -1.561 0.840 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.737 -1.666 1.690 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.058 -3.885 0.542 1.00 0.56 H new ATOM 0 HD3 PRO A 2 9.803 -3.732 0.586 1.00 0.56 H new ATOM 35 N THR A 3 6.209 -3.592 4.802 1.00 0.45 N ATOM 36 CA THR A 3 4.889 -4.069 5.167 1.00 0.45 C ATOM 37 C THR A 3 3.929 -3.934 3.990 1.00 0.38 C ATOM 38 O THR A 3 3.356 -2.867 3.758 1.00 0.44 O ATOM 39 CB THR A 3 4.342 -3.303 6.383 1.00 0.57 C ATOM 40 OG1 THR A 3 4.576 -1.895 6.221 1.00 0.63 O ATOM 41 CG2 THR A 3 4.995 -3.792 7.667 1.00 0.70 C ATOM 0 H THR A 3 6.530 -2.786 5.338 1.00 0.45 H new ATOM 0 HA THR A 3 4.975 -5.122 5.435 1.00 0.45 H new ATOM 0 HB THR A 3 3.269 -3.485 6.450 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.288 -1.616 5.327 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.593 -3.236 8.514 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.788 -4.854 7.799 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.072 -3.637 7.609 1.00 0.70 H new ATOM 49 N LYS A 4 3.786 -5.011 3.233 1.00 0.36 N ATOM 50 CA LYS A 4 2.977 -4.992 2.028 1.00 0.32 C ATOM 51 C LYS A 4 1.491 -5.008 2.368 1.00 0.30 C ATOM 52 O LYS A 4 1.024 -5.866 3.118 1.00 0.37 O ATOM 53 CB LYS A 4 3.360 -6.157 1.110 1.00 0.40 C ATOM 54 CG LYS A 4 3.362 -7.518 1.784 1.00 0.54 C ATOM 55 CD LYS A 4 4.359 -8.452 1.117 1.00 0.91 C ATOM 56 CE LYS A 4 4.048 -8.657 -0.357 1.00 1.42 C ATOM 57 NZ LYS A 4 2.711 -9.271 -0.564 1.00 1.96 N ATOM 0 H LYS A 4 4.222 -5.911 3.434 1.00 0.36 H new ATOM 0 HA LYS A 4 3.175 -4.064 1.491 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.667 -6.183 0.269 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.352 -5.968 0.699 1.00 0.40 H new ATOM 0 HG2 LYS A 4 3.612 -7.406 2.839 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.363 -7.953 1.738 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.364 -8.044 1.222 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.351 -9.415 1.627 1.00 0.91 H new ATOM 0 HE2 LYS A 4 4.090 -7.698 -0.873 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.812 -9.293 -0.804 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 2.594 -9.518 -1.567 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 2.630 -10.131 0.016 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 1.972 -8.595 -0.285 1.00 1.96 H new ATOM 71 N PRO A 5 0.731 -4.035 1.844 1.00 0.29 N ATOM 72 CA PRO A 5 -0.691 -3.914 2.124 1.00 0.33 C ATOM 73 C PRO A 5 -1.527 -4.856 1.266 1.00 0.33 C ATOM 74 O PRO A 5 -1.037 -5.426 0.288 1.00 0.42 O ATOM 75 CB PRO A 5 -1.011 -2.452 1.785 1.00 0.38 C ATOM 76 CG PRO A 5 0.229 -1.856 1.194 1.00 0.44 C ATOM 77 CD PRO A 5 1.185 -2.982 0.926 1.00 0.36 C ATOM 0 HA PRO A 5 -0.924 -4.179 3.155 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.841 -2.393 1.080 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.312 -1.906 2.679 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.003 -1.322 0.272 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.671 -1.132 1.879 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.142 -3.308 -0.113 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.216 -2.691 1.126 1.00 0.36 H new ATOM 85 N THR A 6 -2.784 -5.018 1.639 1.00 0.41 N ATOM 86 CA THR A 6 -3.688 -5.882 0.904 1.00 0.48 C ATOM 87 C THR A 6 -4.198 -5.181 -0.349 1.00 0.36 C ATOM 88 O THR A 6 -4.493 -3.986 -0.332 1.00 0.34 O ATOM 89 CB THR A 6 -4.880 -6.333 1.781 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.779 -7.158 1.026 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.635 -5.138 2.345 1.00 0.74 C ATOM 0 H THR A 6 -3.202 -4.561 2.449 1.00 0.41 H new ATOM 0 HA THR A 6 -3.128 -6.770 0.612 1.00 0.48 H new ATOM 0 HB THR A 6 -4.475 -6.910 2.612 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.526 -7.435 1.597 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.466 -5.489 2.956 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.962 -4.538 2.957 1.00 0.74 H new ATOM 0 HG23 THR A 6 -6.018 -4.530 1.526 1.00 0.74 H new ATOM 99 N LYS A 7 -4.264 -5.926 -1.439 1.00 0.36 N ATOM 100 CA LYS A 7 -4.776 -5.398 -2.691 1.00 0.30 C ATOM 101 C LYS A 7 -6.294 -5.278 -2.625 1.00 0.28 C ATOM 102 O LYS A 7 -6.987 -6.236 -2.271 1.00 0.37 O ATOM 103 CB LYS A 7 -4.367 -6.303 -3.856 1.00 0.38 C ATOM 104 CG LYS A 7 -2.861 -6.462 -4.009 1.00 0.52 C ATOM 105 CD LYS A 7 -2.180 -5.124 -4.216 1.00 0.64 C ATOM 106 CE LYS A 7 -0.697 -5.285 -4.508 1.00 0.88 C ATOM 107 NZ LYS A 7 0.057 -5.778 -3.326 1.00 1.68 N ATOM 0 H LYS A 7 -3.968 -6.901 -1.482 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.351 -4.408 -2.854 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.815 -7.287 -3.715 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.776 -5.897 -4.781 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.453 -6.946 -3.122 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.647 -7.115 -4.855 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.658 -4.597 -5.042 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.311 -4.508 -3.326 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.565 -5.980 -5.337 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.285 -4.327 -4.826 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 1.068 -5.840 -3.561 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.074 -5.120 -2.531 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.295 -6.719 -3.058 1.00 1.68 H new ATOM 121 N PRO A 8 -6.831 -4.098 -2.963 1.00 0.30 N ATOM 122 CA PRO A 8 -8.264 -3.832 -2.879 1.00 0.36 C ATOM 123 C PRO A 8 -9.065 -4.490 -4.001 1.00 0.28 C ATOM 124 O PRO A 8 -9.323 -3.882 -5.042 1.00 0.35 O ATOM 125 CB PRO A 8 -8.348 -2.314 -2.984 1.00 0.55 C ATOM 126 CG PRO A 8 -7.139 -1.907 -3.749 1.00 0.73 C ATOM 127 CD PRO A 8 -6.074 -2.924 -3.438 1.00 0.37 C ATOM 0 HA PRO A 8 -8.692 -4.240 -1.963 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.260 -2.005 -3.495 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.363 -1.852 -1.997 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.348 -1.879 -4.818 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.816 -0.907 -3.461 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.480 -3.162 -4.320 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.384 -2.559 -2.677 1.00 0.37 H new ATOM 135 N GLY A 9 -9.416 -5.748 -3.799 1.00 0.31 N ATOM 136 CA GLY A 9 -10.278 -6.439 -4.736 1.00 0.37 C ATOM 137 C GLY A 9 -11.698 -6.522 -4.235 1.00 0.47 C ATOM 138 O GLY A 9 -12.589 -5.827 -4.724 1.00 0.51 O ATOM 0 H GLY A 9 -9.119 -6.307 -2.999 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.261 -5.922 -5.695 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.894 -7.444 -4.909 1.00 0.37 H new ATOM 142 N ASP A 10 -11.897 -7.355 -3.229 1.00 0.62 N ATOM 143 CA ASP A 10 -13.196 -7.509 -2.593 1.00 0.82 C ATOM 144 C ASP A 10 -13.288 -6.594 -1.379 1.00 0.85 C ATOM 145 O ASP A 10 -14.251 -6.638 -0.617 1.00 1.09 O ATOM 146 CB ASP A 10 -13.406 -8.965 -2.171 1.00 1.05 C ATOM 147 CG ASP A 10 -12.644 -9.337 -0.911 1.00 1.81 C ATOM 148 OD1 ASP A 10 -11.394 -9.381 -0.950 1.00 2.41 O ATOM 149 OD2 ASP A 10 -13.292 -9.601 0.124 1.00 2.32 O ATOM 0 H ASP A 10 -11.165 -7.943 -2.830 1.00 0.62 H new ATOM 0 HA ASP A 10 -13.975 -7.235 -3.305 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.470 -9.140 -2.010 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.094 -9.621 -2.984 1.00 1.05 H new ATOM 154 N ASN A 11 -12.267 -5.765 -1.218 1.00 0.71 N ATOM 155 CA ASN A 11 -12.184 -4.827 -0.105 1.00 0.81 C ATOM 156 C ASN A 11 -11.951 -3.419 -0.636 1.00 0.62 C ATOM 157 O ASN A 11 -11.517 -2.526 0.088 1.00 0.71 O ATOM 158 CB ASN A 11 -11.052 -5.226 0.848 1.00 1.00 C ATOM 159 CG ASN A 11 -9.678 -5.191 0.195 1.00 1.72 C ATOM 160 OD1 ASN A 11 -9.024 -4.153 0.152 1.00 2.31 O ATOM 161 ND2 ASN A 11 -9.223 -6.332 -0.298 1.00 2.49 N ATOM 0 H ASN A 11 -11.472 -5.723 -1.855 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.124 -4.851 0.447 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.056 -4.555 1.707 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.242 -6.230 1.227 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -8.300 -6.368 -0.732 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -9.795 -7.175 -0.244 1.00 2.49 H new ATOM 168 N ALA A 12 -12.287 -3.233 -1.906 1.00 0.42 N ATOM 169 CA ALA A 12 -11.952 -2.018 -2.644 1.00 0.31 C ATOM 170 C ALA A 12 -12.891 -0.856 -2.337 1.00 0.32 C ATOM 171 O ALA A 12 -13.108 0.013 -3.182 1.00 0.40 O ATOM 172 CB ALA A 12 -11.980 -2.311 -4.128 1.00 0.32 C ATOM 0 H ALA A 12 -12.801 -3.921 -2.456 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.955 -1.713 -2.327 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.730 -1.406 -4.682 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.253 -3.090 -4.359 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.976 -2.648 -4.414 1.00 0.32 H new ATOM 178 N THR A 13 -13.429 -0.830 -1.136 1.00 0.36 N ATOM 179 CA THR A 13 -14.259 0.281 -0.705 1.00 0.43 C ATOM 180 C THR A 13 -13.429 1.554 -0.644 1.00 0.33 C ATOM 181 O THR A 13 -12.256 1.504 -0.281 1.00 0.24 O ATOM 182 CB THR A 13 -14.880 0.013 0.677 1.00 0.56 C ATOM 183 OG1 THR A 13 -13.899 -0.568 1.549 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.083 -0.905 0.563 1.00 0.74 C ATOM 0 H THR A 13 -13.308 -1.565 -0.439 1.00 0.36 H new ATOM 0 HA THR A 13 -15.065 0.396 -1.430 1.00 0.43 H new ATOM 0 HB THR A 13 -15.215 0.963 1.093 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.300 -0.735 2.428 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.503 -1.079 1.554 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.836 -0.441 -0.074 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.775 -1.856 0.128 1.00 0.74 H new ATOM 192 N PRO A 14 -14.016 2.710 -1.001 1.00 0.40 N ATOM 193 CA PRO A 14 -13.313 3.999 -0.982 1.00 0.38 C ATOM 194 C PRO A 14 -12.603 4.252 0.345 1.00 0.30 C ATOM 195 O PRO A 14 -11.531 4.858 0.384 1.00 0.32 O ATOM 196 CB PRO A 14 -14.436 5.014 -1.193 1.00 0.52 C ATOM 197 CG PRO A 14 -15.488 4.272 -1.939 1.00 0.68 C ATOM 198 CD PRO A 14 -15.411 2.848 -1.464 1.00 0.56 C ATOM 0 HA PRO A 14 -12.528 4.049 -1.736 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.815 5.387 -0.242 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.086 5.878 -1.758 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.474 4.694 -1.746 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.320 4.334 -3.014 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.121 2.655 -0.660 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.638 2.145 -2.266 1.00 0.56 H new ATOM 206 N GLU A 15 -13.198 3.752 1.422 1.00 0.34 N ATOM 207 CA GLU A 15 -12.635 3.896 2.753 1.00 0.38 C ATOM 208 C GLU A 15 -11.286 3.191 2.861 1.00 0.32 C ATOM 209 O GLU A 15 -10.309 3.767 3.342 1.00 0.39 O ATOM 210 CB GLU A 15 -13.600 3.333 3.786 1.00 0.53 C ATOM 211 CG GLU A 15 -14.931 4.061 3.829 1.00 0.69 C ATOM 212 CD GLU A 15 -14.777 5.549 4.055 1.00 1.65 C ATOM 213 OE1 GLU A 15 -14.352 5.945 5.159 1.00 1.97 O ATOM 214 OE2 GLU A 15 -15.094 6.328 3.136 1.00 2.44 O ATOM 0 H GLU A 15 -14.079 3.239 1.395 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.478 4.958 2.943 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.778 2.280 3.570 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.136 3.382 4.771 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.462 3.893 2.892 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.546 3.639 4.624 1.00 0.69 H new ATOM 221 N LYS A 16 -11.231 1.949 2.396 1.00 0.27 N ATOM 222 CA LYS A 16 -10.012 1.159 2.494 1.00 0.26 C ATOM 223 C LYS A 16 -9.078 1.474 1.335 1.00 0.19 C ATOM 224 O LYS A 16 -7.859 1.436 1.480 1.00 0.25 O ATOM 225 CB LYS A 16 -10.336 -0.334 2.506 1.00 0.30 C ATOM 226 CG LYS A 16 -9.152 -1.202 2.910 1.00 0.44 C ATOM 227 CD LYS A 16 -9.517 -2.677 3.001 1.00 1.16 C ATOM 228 CE LYS A 16 -10.133 -3.047 4.346 1.00 1.17 C ATOM 229 NZ LYS A 16 -11.487 -2.465 4.545 1.00 1.80 N ATOM 0 H LYS A 16 -12.013 1.470 1.949 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.516 1.418 3.429 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.162 -0.514 3.194 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.676 -0.633 1.515 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.347 -1.074 2.186 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.770 -0.865 3.874 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.219 -2.924 2.204 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -8.624 -3.279 2.837 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -10.195 -4.132 4.425 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -9.476 -2.706 5.146 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -12.037 -3.076 5.182 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -11.399 -1.517 4.964 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -11.973 -2.395 3.628 1.00 1.80 H new ATOM 243 N LEU A 17 -9.661 1.797 0.192 1.00 0.14 N ATOM 244 CA LEU A 17 -8.899 2.138 -0.996 1.00 0.13 C ATOM 245 C LEU A 17 -8.006 3.346 -0.738 1.00 0.15 C ATOM 246 O LEU A 17 -6.826 3.338 -1.080 1.00 0.19 O ATOM 247 CB LEU A 17 -9.858 2.423 -2.154 1.00 0.18 C ATOM 248 CG LEU A 17 -9.209 2.786 -3.491 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.408 1.618 -4.044 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.275 3.214 -4.482 1.00 0.36 C ATOM 0 H LEU A 17 -10.672 1.830 0.063 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.259 1.296 -1.257 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.485 1.544 -2.304 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.518 3.239 -1.860 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.521 3.615 -3.327 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.958 1.903 -4.995 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.623 1.348 -3.337 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.068 0.764 -4.197 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.806 3.471 -5.432 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.979 2.396 -4.634 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.806 4.083 -4.093 1.00 0.36 H new ATOM 262 N ALA A 18 -8.571 4.378 -0.120 1.00 0.16 N ATOM 263 CA ALA A 18 -7.808 5.571 0.226 1.00 0.21 C ATOM 264 C ALA A 18 -6.726 5.239 1.243 1.00 0.20 C ATOM 265 O ALA A 18 -5.622 5.779 1.187 1.00 0.23 O ATOM 266 CB ALA A 18 -8.729 6.655 0.763 1.00 0.27 C ATOM 0 H ALA A 18 -9.554 4.412 0.151 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.326 5.944 -0.678 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.143 7.538 1.016 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.467 6.915 0.004 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.239 6.290 1.655 1.00 0.27 H new ATOM 272 N LYS A 19 -7.045 4.337 2.164 1.00 0.19 N ATOM 273 CA LYS A 19 -6.081 3.883 3.156 1.00 0.22 C ATOM 274 C LYS A 19 -4.941 3.135 2.476 1.00 0.22 C ATOM 275 O LYS A 19 -3.777 3.310 2.827 1.00 0.27 O ATOM 276 CB LYS A 19 -6.762 2.986 4.197 1.00 0.29 C ATOM 277 CG LYS A 19 -5.808 2.385 5.221 1.00 0.43 C ATOM 278 CD LYS A 19 -5.079 3.460 6.015 1.00 1.34 C ATOM 279 CE LYS A 19 -4.148 2.847 7.050 1.00 1.73 C ATOM 280 NZ LYS A 19 -3.380 3.884 7.789 1.00 2.54 N ATOM 0 H LYS A 19 -7.966 3.906 2.243 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.673 4.754 3.668 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.521 3.567 4.721 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.280 2.178 3.681 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -6.365 1.744 5.904 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.080 1.753 4.712 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -4.506 4.091 5.336 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -5.805 4.104 6.512 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -4.730 2.254 7.756 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -3.455 2.165 6.557 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -2.758 3.425 8.485 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -2.805 4.433 7.119 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -4.040 4.520 8.281 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.287 2.310 1.495 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.296 1.584 0.713 1.00 0.22 C HETATM 296 CB 0A1 A 20 -4.993 0.659 -0.292 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.040 -0.101 -1.187 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -3.971 0.161 -2.550 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.096 -0.528 -3.364 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.270 -1.498 -2.820 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.374 -2.211 -3.612 1.00 0.48 O HETATM 302 CM 0A1 A 20 -1.415 -1.763 -4.976 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.326 -1.772 -1.471 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.205 -1.076 -0.666 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.385 2.564 -0.014 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.164 2.432 0.012 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -2.419 -1.904 -5.375 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -1.152 -0.706 -5.020 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -0.705 -2.338 -5.569 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.611 -0.054 0.253 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.664 1.253 -0.913 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.281 2.158 1.326 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.678 -2.536 -1.041 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.055 -0.310 -4.431 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.243 -1.298 0.401 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.619 0.923 -2.983 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.690 0.976 1.385 1.00 0.22 H new ATOM 318 N GLN A 21 -3.995 3.562 -0.638 1.00 0.21 N ATOM 319 CA GLN A 21 -3.261 4.587 -1.368 1.00 0.26 C ATOM 320 C GLN A 21 -2.344 5.367 -0.435 1.00 0.29 C ATOM 321 O GLN A 21 -1.203 5.679 -0.783 1.00 0.34 O ATOM 322 CB GLN A 21 -4.245 5.532 -2.050 1.00 0.27 C ATOM 323 CG GLN A 21 -5.107 4.839 -3.088 1.00 0.30 C ATOM 324 CD GLN A 21 -6.101 5.768 -3.751 1.00 1.32 C ATOM 325 OE1 GLN A 21 -6.556 6.743 -3.154 1.00 1.99 O ATOM 326 NE2 GLN A 21 -6.460 5.461 -4.987 1.00 1.78 N ATOM 0 H GLN A 21 -5.008 3.684 -0.653 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.642 4.102 -2.123 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.888 5.985 -1.295 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.692 6.342 -2.526 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.464 4.400 -3.851 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.646 4.018 -2.615 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -6.059 4.643 -5.446 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -7.138 6.042 -5.480 1.00 1.78 H new ATOM 335 N ALA A 22 -2.848 5.672 0.747 1.00 0.27 N ATOM 336 CA ALA A 22 -2.075 6.396 1.747 1.00 0.33 C ATOM 337 C ALA A 22 -0.964 5.521 2.317 1.00 0.31 C ATOM 338 O ALA A 22 0.125 6.004 2.630 1.00 0.34 O ATOM 339 CB ALA A 22 -2.982 6.889 2.862 1.00 0.38 C ATOM 0 H ALA A 22 -3.794 5.429 1.042 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.615 7.257 1.261 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.390 7.428 3.601 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.739 7.555 2.448 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.469 6.038 3.338 1.00 0.38 H new ATOM 345 N ASP A 23 -1.239 4.233 2.445 1.00 0.28 N ATOM 346 CA ASP A 23 -0.263 3.289 2.967 1.00 0.28 C ATOM 347 C ASP A 23 0.848 3.083 1.950 1.00 0.24 C ATOM 348 O ASP A 23 1.997 2.836 2.308 1.00 0.24 O ATOM 349 CB ASP A 23 -0.925 1.951 3.301 1.00 0.30 C ATOM 350 CG ASP A 23 -0.051 1.072 4.174 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.280 1.037 5.404 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.866 0.412 3.645 1.00 0.55 O ATOM 0 H ASP A 23 -2.135 3.815 2.193 1.00 0.28 H new ATOM 0 HA ASP A 23 0.160 3.698 3.885 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.872 2.135 3.809 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.156 1.423 2.376 1.00 0.30 H new ATOM 357 N LEU A 24 0.499 3.219 0.673 1.00 0.24 N ATOM 358 CA LEU A 24 1.476 3.134 -0.402 1.00 0.22 C ATOM 359 C LEU A 24 2.523 4.228 -0.261 1.00 0.23 C ATOM 360 O LEU A 24 3.668 4.050 -0.659 1.00 0.22 O ATOM 361 CB LEU A 24 0.801 3.237 -1.770 1.00 0.26 C ATOM 362 CG LEU A 24 -0.093 2.057 -2.150 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.679 2.269 -3.534 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.684 0.748 -2.097 1.00 0.27 C ATOM 0 H LEU A 24 -0.457 3.389 0.360 1.00 0.24 H new ATOM 0 HA LEU A 24 1.964 2.162 -0.329 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.202 4.147 -1.793 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.574 3.345 -2.531 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.907 1.997 -1.428 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.314 1.422 -3.794 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.272 3.183 -3.542 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.128 2.354 -4.262 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.026 -0.077 -2.371 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.520 0.793 -2.795 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.062 0.590 -1.087 1.00 0.27 H new ATOM 376 N ALA A 25 2.131 5.350 0.332 1.00 0.26 N ATOM 377 CA ALA A 25 3.054 6.453 0.568 1.00 0.30 C ATOM 378 C ALA A 25 4.176 6.021 1.500 1.00 0.28 C ATOM 379 O ALA A 25 5.292 6.539 1.442 1.00 0.33 O ATOM 380 CB ALA A 25 2.314 7.647 1.148 1.00 0.37 C ATOM 0 H ALA A 25 1.180 5.519 0.658 1.00 0.26 H new ATOM 0 HA ALA A 25 3.493 6.745 -0.386 1.00 0.30 H new ATOM 0 HB1 ALA A 25 3.017 8.463 1.319 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.544 7.972 0.449 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.850 7.364 2.093 1.00 0.37 H new ATOM 386 N LYS A 26 3.857 5.075 2.364 1.00 0.26 N ATOM 387 CA LYS A 26 4.823 4.510 3.288 1.00 0.28 C ATOM 388 C LYS A 26 5.494 3.286 2.667 1.00 0.22 C ATOM 389 O LYS A 26 6.717 3.154 2.679 1.00 0.22 O ATOM 390 CB LYS A 26 4.123 4.125 4.592 1.00 0.38 C ATOM 391 CG LYS A 26 3.340 5.267 5.220 1.00 0.49 C ATOM 392 CD LYS A 26 2.671 4.843 6.517 1.00 1.26 C ATOM 393 CE LYS A 26 1.835 5.968 7.116 1.00 1.78 C ATOM 394 NZ LYS A 26 2.652 7.171 7.427 1.00 2.48 N ATOM 0 H LYS A 26 2.921 4.677 2.445 1.00 0.26 H new ATOM 0 HA LYS A 26 5.590 5.254 3.502 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.445 3.293 4.400 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.868 3.771 5.304 1.00 0.38 H new ATOM 0 HG2 LYS A 26 4.010 6.105 5.413 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.584 5.619 4.518 1.00 0.49 H new ATOM 0 HD2 LYS A 26 2.036 3.977 6.332 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.431 4.534 7.234 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.042 6.240 6.419 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.352 5.614 8.027 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 2.084 7.842 7.983 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 3.490 6.889 7.975 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 2.954 7.624 6.541 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.669 2.406 2.106 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.136 1.153 1.519 1.00 0.19 C HETATM 410 CB 0A1 A 27 3.939 0.309 1.064 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.322 -0.971 0.354 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.897 -2.023 1.048 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.249 -3.196 0.406 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.027 -3.326 -0.945 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.370 -4.507 -1.583 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.431 -4.786 -2.631 1.00 0.78 C HETATM 417 CE2 0A1 A 27 4.454 -2.290 -1.656 1.00 1.02 C HETATM 418 CD2 0A1 A 27 4.108 -1.124 -1.008 1.00 1.06 C HETATM 419 C 0A1 A 27 6.075 1.393 0.342 1.00 0.15 C HETATM 420 O 0A1 A 27 7.210 0.915 0.339 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 3.431 -4.884 -2.207 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.440 -3.971 -3.355 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 4.707 -5.716 -3.128 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.331 0.062 1.934 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.317 0.908 0.400 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.670 2.602 2.161 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 4.276 -2.394 -2.726 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 5.700 -4.014 0.968 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 3.659 -0.309 -1.575 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 5.075 -1.924 2.119 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.694 0.617 2.287 1.00 0.19 H new ATOM 432 N GLN A 28 5.604 2.141 -0.650 1.00 0.15 N ATOM 433 CA GLN A 28 6.359 2.352 -1.881 1.00 0.22 C ATOM 434 C GLN A 28 7.641 3.134 -1.623 1.00 0.27 C ATOM 435 O GLN A 28 8.580 3.077 -2.419 1.00 0.36 O ATOM 436 CB GLN A 28 5.504 3.071 -2.923 1.00 0.27 C ATOM 437 CG GLN A 28 4.294 2.268 -3.366 1.00 0.37 C ATOM 438 CD GLN A 28 3.446 3.001 -4.383 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.377 4.232 -4.386 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.788 2.252 -5.249 1.00 0.38 N ATOM 0 H GLN A 28 4.700 2.613 -0.626 1.00 0.15 H new ATOM 0 HA GLN A 28 6.634 1.371 -2.268 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.169 4.024 -2.513 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.119 3.298 -3.794 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.627 1.322 -3.792 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.684 2.028 -2.495 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.873 1.236 -5.212 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.195 2.689 -5.955 1.00 0.38 H new ATOM 449 N LYS A 29 7.679 3.861 -0.516 1.00 0.26 N ATOM 450 CA LYS A 29 8.866 4.588 -0.125 1.00 0.36 C ATOM 451 C LYS A 29 9.999 3.614 0.183 1.00 0.43 C ATOM 452 O LYS A 29 11.064 3.661 -0.438 1.00 0.55 O ATOM 453 CB LYS A 29 8.565 5.464 1.090 1.00 0.38 C ATOM 454 CG LYS A 29 9.752 6.289 1.527 1.00 0.53 C ATOM 455 CD LYS A 29 9.412 7.200 2.693 1.00 0.84 C ATOM 456 CE LYS A 29 10.617 8.022 3.125 1.00 1.50 C ATOM 457 NZ LYS A 29 11.129 8.887 2.027 1.00 2.36 N ATOM 0 H LYS A 29 6.894 3.960 0.127 1.00 0.26 H new ATOM 0 HA LYS A 29 9.178 5.231 -0.948 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.733 6.129 0.856 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.244 4.831 1.917 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.570 5.626 1.811 1.00 0.53 H new ATOM 0 HG3 LYS A 29 10.105 6.889 0.688 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.597 7.867 2.410 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.058 6.602 3.533 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.344 8.643 3.978 1.00 1.50 H new ATOM 0 HE3 LYS A 29 11.410 7.353 3.459 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.784 9.593 2.418 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 11.628 8.301 1.328 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 10.332 9.372 1.567 1.00 2.36 H new ATOM 471 N ASP A 30 9.755 2.719 1.131 1.00 0.41 N ATOM 472 CA ASP A 30 10.740 1.707 1.497 1.00 0.52 C ATOM 473 C ASP A 30 10.952 0.739 0.338 1.00 0.49 C ATOM 474 O ASP A 30 12.057 0.239 0.116 1.00 0.61 O ATOM 475 CB ASP A 30 10.290 0.946 2.746 1.00 0.57 C ATOM 476 CG ASP A 30 11.400 0.103 3.347 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.417 -1.121 3.101 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.269 0.655 4.056 1.00 0.94 O ATOM 0 H ASP A 30 8.885 2.672 1.661 1.00 0.41 H new ATOM 0 HA ASP A 30 11.684 2.205 1.718 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.934 1.657 3.492 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.448 0.303 2.491 1.00 0.57 H new ATOM 483 N LEU A 31 9.880 0.497 -0.413 1.00 0.37 N ATOM 484 CA LEU A 31 9.921 -0.393 -1.565 1.00 0.41 C ATOM 485 C LEU A 31 10.879 0.134 -2.628 1.00 0.58 C ATOM 486 O LEU A 31 11.562 -0.640 -3.296 1.00 0.65 O ATOM 487 CB LEU A 31 8.523 -0.531 -2.171 1.00 0.39 C ATOM 488 CG LEU A 31 8.384 -1.578 -3.275 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.364 -2.977 -2.685 1.00 1.16 C ATOM 490 CD2 LEU A 31 7.130 -1.321 -4.095 1.00 1.33 C ATOM 0 H LEU A 31 8.964 0.911 -0.239 1.00 0.37 H new ATOM 0 HA LEU A 31 10.274 -1.367 -1.225 1.00 0.41 H new ATOM 0 HB2 LEU A 31 7.823 -0.776 -1.372 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.223 0.437 -2.573 1.00 0.39 H new ATOM 0 HG LEU A 31 9.247 -1.501 -3.936 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.264 -3.709 -3.487 1.00 1.16 H new ATOM 0 HD12 LEU A 31 9.293 -3.157 -2.143 1.00 1.16 H new ATOM 0 HD13 LEU A 31 7.521 -3.071 -2.001 1.00 1.16 H new ATOM 0 HD21 LEU A 31 7.046 -2.075 -4.877 1.00 1.33 H new ATOM 0 HD22 LEU A 31 6.255 -1.371 -3.447 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.189 -0.332 -4.550 1.00 1.33 H new ATOM 502 N ALA A 32 10.923 1.452 -2.778 1.00 0.66 N ATOM 503 CA ALA A 32 11.797 2.084 -3.759 1.00 0.86 C ATOM 504 C ALA A 32 13.260 1.786 -3.459 1.00 0.94 C ATOM 505 O ALA A 32 14.064 1.607 -4.370 1.00 1.08 O ATOM 506 CB ALA A 32 11.559 3.584 -3.799 1.00 0.96 C ATOM 0 H ALA A 32 10.362 2.106 -2.231 1.00 0.66 H new ATOM 0 HA ALA A 32 11.560 1.668 -4.738 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.221 4.038 -4.537 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.522 3.781 -4.071 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.763 4.011 -2.817 1.00 0.96 H new ATOM 512 N ASP A 33 13.604 1.725 -2.179 1.00 0.91 N ATOM 513 CA ASP A 33 14.966 1.385 -1.780 1.00 1.06 C ATOM 514 C ASP A 33 15.186 -0.118 -1.893 1.00 1.02 C ATOM 515 O ASP A 33 16.278 -0.575 -2.226 1.00 1.18 O ATOM 516 CB ASP A 33 15.248 1.845 -0.350 1.00 1.12 C ATOM 517 CG ASP A 33 16.680 1.568 0.070 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.560 2.406 -0.218 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.937 0.512 0.684 1.00 1.38 O ATOM 0 H ASP A 33 12.966 1.905 -1.404 1.00 0.91 H new ATOM 0 HA ASP A 33 15.654 1.901 -2.450 1.00 1.06 H new ATOM 0 HB2 ASP A 33 15.047 2.913 -0.268 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.566 1.339 0.334 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.126 -0.877 -1.627 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.157 -2.334 -1.729 1.00 0.82 C HETATM 526 CB 0A1 A 34 12.812 -2.914 -1.284 1.00 0.66 C HETATM 527 CG 0A1 A 34 12.688 -4.406 -1.489 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.527 -5.289 -0.825 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.424 -6.650 -1.018 1.00 1.35 C HETATM 530 CZ 0A1 A 34 12.466 -7.154 -1.885 1.00 0.94 C HETATM 531 OH 0A1 A 34 12.341 -8.524 -2.110 1.00 1.11 O HETATM 532 CM 0A1 A 34 13.233 -9.278 -1.271 1.00 1.53 C HETATM 533 CE2 0A1 A 34 11.622 -6.289 -2.551 1.00 1.52 C HETATM 534 CD2 0A1 A 34 11.737 -4.929 -2.353 1.00 1.45 C HETATM 535 C 0A1 A 34 14.487 -2.782 -3.154 1.00 0.88 C HETATM 536 O 0A1 A 34 15.123 -3.816 -3.359 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 14.262 -8.986 -1.480 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 13.004 -9.078 -0.224 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.109 -10.342 -1.472 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.663 -2.689 -0.228 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.013 -2.415 -1.832 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.283 -0.407 -1.296 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 10.866 -6.680 -3.232 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 14.094 -7.329 -0.490 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 11.068 -4.253 -2.885 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 14.280 -4.900 -0.139 1.00 1.27 H new HETATM 0 HA 0A1 A 34 14.943 -2.708 -1.073 1.00 0.82 H new HETATM 548 N NH2 A 35 14.066 -1.997 -4.135 1.00 1.14 N TER 551 NH2 A 35