USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 35:sc= 0.00711 USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0184) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0378) USER MOD Single : A 11 ASN : amide:sc= -0.614 K(o=-0.61,f=-8.6!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00794 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.596 X(o=-0.6,f=-0.24) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc=-0.00317 K(o=-0.0032,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc=-0.00418 (180deg=-0.102) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.639 -2.814 6.448 1.00 1.48 C HETATM 2 O ACE A 0 11.941 -2.388 7.368 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.640 -1.928 5.763 1.00 1.47 C HETATM 0 H1 ACE A 0 14.638 -2.351 5.876 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.395 -1.854 4.703 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.614 -0.935 6.212 1.00 1.47 H new ATOM 7 N PRO A 1 12.554 -4.078 6.017 1.00 1.47 N ATOM 8 CA PRO A 1 12.145 -4.428 4.653 1.00 1.26 C ATOM 9 C PRO A 1 10.717 -3.973 4.343 1.00 1.14 C ATOM 10 O PRO A 1 9.787 -4.274 5.093 1.00 1.30 O ATOM 11 CB PRO A 1 12.236 -5.960 4.628 1.00 1.51 C ATOM 12 CG PRO A 1 12.213 -6.382 6.056 1.00 1.89 C ATOM 13 CD PRO A 1 12.861 -5.265 6.827 1.00 1.79 C ATOM 0 HA PRO A 1 12.771 -3.942 3.905 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.402 -6.394 4.077 1.00 1.51 H new ATOM 0 HB3 PRO A 1 13.150 -6.291 4.135 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.192 -6.551 6.397 1.00 1.89 H new ATOM 0 HG3 PRO A 1 12.754 -7.318 6.195 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.454 -5.182 7.835 1.00 1.79 H new ATOM 0 HD3 PRO A 1 13.936 -5.416 6.929 1.00 1.79 H new ATOM 21 N PRO A 2 10.526 -3.227 3.244 1.00 0.93 N ATOM 22 CA PRO A 2 9.199 -2.763 2.833 1.00 0.86 C ATOM 23 C PRO A 2 8.316 -3.909 2.346 1.00 0.85 C ATOM 24 O PRO A 2 8.682 -4.639 1.417 1.00 0.90 O ATOM 25 CB PRO A 2 9.494 -1.787 1.688 1.00 0.75 C ATOM 26 CG PRO A 2 10.827 -2.183 1.164 1.00 0.85 C ATOM 27 CD PRO A 2 11.586 -2.773 2.325 1.00 0.86 C ATOM 0 HA PRO A 2 8.652 -2.309 3.659 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.732 -1.851 0.911 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.502 -0.756 2.043 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.726 -2.909 0.357 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.354 -1.322 0.754 1.00 0.85 H new ATOM 0 HD2 PRO A 2 12.222 -3.600 2.008 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.234 -2.034 2.796 1.00 0.86 H new ATOM 35 N THR A 3 7.160 -4.071 2.973 1.00 0.97 N ATOM 36 CA THR A 3 6.245 -5.140 2.618 1.00 1.05 C ATOM 37 C THR A 3 5.121 -4.623 1.729 1.00 0.79 C ATOM 38 O THR A 3 4.480 -3.617 2.042 1.00 0.75 O ATOM 39 CB THR A 3 5.652 -5.807 3.874 1.00 1.39 C ATOM 40 OG1 THR A 3 5.255 -4.803 4.821 1.00 1.47 O ATOM 41 CG2 THR A 3 6.657 -6.754 4.513 1.00 1.71 C ATOM 0 H THR A 3 6.835 -3.472 3.732 1.00 0.97 H new ATOM 0 HA THR A 3 6.816 -5.886 2.065 1.00 1.05 H new ATOM 0 HB THR A 3 4.779 -6.386 3.574 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.921 -4.016 4.342 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.214 -7.212 5.397 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.929 -7.532 3.799 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.549 -6.198 4.801 1.00 1.71 H new ATOM 49 N LYS A 4 4.900 -5.306 0.613 1.00 0.76 N ATOM 50 CA LYS A 4 3.861 -4.914 -0.332 1.00 0.63 C ATOM 51 C LYS A 4 2.468 -5.182 0.243 1.00 0.57 C ATOM 52 O LYS A 4 2.209 -6.250 0.803 1.00 0.69 O ATOM 53 CB LYS A 4 4.042 -5.640 -1.675 1.00 0.83 C ATOM 54 CG LYS A 4 3.919 -7.152 -1.592 1.00 1.02 C ATOM 55 CD LYS A 4 4.192 -7.806 -2.940 1.00 1.29 C ATOM 56 CE LYS A 4 4.130 -9.323 -2.854 1.00 1.72 C ATOM 57 NZ LYS A 4 2.755 -9.820 -2.590 1.00 1.84 N ATOM 0 H LYS A 4 5.427 -6.135 0.339 1.00 0.76 H new ATOM 0 HA LYS A 4 3.954 -3.842 -0.508 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.300 -5.265 -2.380 1.00 0.83 H new ATOM 0 HB3 LYS A 4 5.022 -5.389 -2.081 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.620 -7.536 -0.851 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.918 -7.419 -1.252 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.463 -7.453 -3.670 1.00 1.29 H new ATOM 0 HD3 LYS A 4 5.175 -7.502 -3.299 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.496 -9.752 -3.787 1.00 1.72 H new ATOM 0 HE3 LYS A 4 4.796 -9.667 -2.062 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 2.752 -10.860 -2.607 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.439 -9.489 -1.656 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 2.109 -9.460 -3.321 1.00 1.84 H new ATOM 71 N PRO A 5 1.562 -4.201 0.136 1.00 0.52 N ATOM 72 CA PRO A 5 0.183 -4.334 0.624 1.00 0.58 C ATOM 73 C PRO A 5 -0.653 -5.290 -0.229 1.00 0.52 C ATOM 74 O PRO A 5 -0.311 -5.572 -1.380 1.00 0.52 O ATOM 75 CB PRO A 5 -0.360 -2.910 0.528 1.00 0.70 C ATOM 76 CG PRO A 5 0.456 -2.247 -0.521 1.00 0.71 C ATOM 77 CD PRO A 5 1.818 -2.871 -0.452 1.00 0.62 C ATOM 0 HA PRO A 5 0.144 -4.754 1.629 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.417 -2.910 0.262 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.271 -2.390 1.482 1.00 0.70 H new ATOM 0 HG2 PRO A 5 0.013 -2.389 -1.506 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.512 -1.172 -0.349 1.00 0.71 H new ATOM 0 HD2 PRO A 5 2.273 -2.950 -1.439 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.497 -2.284 0.166 1.00 0.62 H new ATOM 85 N THR A 6 -1.748 -5.779 0.340 1.00 0.61 N ATOM 86 CA THR A 6 -2.596 -6.754 -0.333 1.00 0.65 C ATOM 87 C THR A 6 -3.845 -6.088 -0.914 1.00 0.49 C ATOM 88 O THR A 6 -4.399 -5.162 -0.322 1.00 0.44 O ATOM 89 CB THR A 6 -3.000 -7.900 0.626 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.747 -8.906 -0.071 1.00 1.00 O ATOM 91 CG2 THR A 6 -3.821 -7.380 1.796 1.00 0.96 C ATOM 0 H THR A 6 -2.070 -5.514 1.271 1.00 0.61 H new ATOM 0 HA THR A 6 -2.017 -7.179 -1.153 1.00 0.65 H new ATOM 0 HB THR A 6 -2.080 -8.338 1.013 1.00 0.88 H new ATOM 0 HG1 THR A 6 -3.991 -9.622 0.552 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.088 -8.210 2.450 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.235 -6.651 2.356 1.00 0.96 H new ATOM 0 HG23 THR A 6 -4.728 -6.906 1.422 1.00 0.96 H new ATOM 99 N LYS A 7 -4.267 -6.559 -2.085 1.00 0.49 N ATOM 100 CA LYS A 7 -5.435 -6.010 -2.775 1.00 0.41 C ATOM 101 C LYS A 7 -6.709 -6.177 -1.949 1.00 0.34 C ATOM 102 O LYS A 7 -7.100 -7.298 -1.622 1.00 0.44 O ATOM 103 CB LYS A 7 -5.623 -6.699 -4.132 1.00 0.55 C ATOM 104 CG LYS A 7 -4.459 -6.522 -5.101 1.00 0.75 C ATOM 105 CD LYS A 7 -4.228 -5.060 -5.475 1.00 0.94 C ATOM 106 CE LYS A 7 -5.496 -4.385 -5.986 1.00 1.39 C ATOM 107 NZ LYS A 7 -6.096 -5.105 -7.143 1.00 1.88 N ATOM 0 H LYS A 7 -3.814 -7.327 -2.581 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.254 -4.945 -2.920 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.781 -7.765 -3.965 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.529 -6.312 -4.599 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.552 -6.927 -4.652 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.652 -7.099 -6.005 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.857 -4.519 -4.604 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.454 -5.001 -6.240 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -6.226 -4.330 -5.178 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -5.266 -3.360 -6.279 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -6.873 -4.539 -7.539 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -5.370 -5.255 -7.873 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -6.464 -6.025 -6.826 1.00 1.88 H new ATOM 121 N PRO A 8 -7.370 -5.061 -1.599 1.00 0.32 N ATOM 122 CA PRO A 8 -8.661 -5.090 -0.903 1.00 0.36 C ATOM 123 C PRO A 8 -9.760 -5.695 -1.773 1.00 0.31 C ATOM 124 O PRO A 8 -9.868 -5.378 -2.960 1.00 0.35 O ATOM 125 CB PRO A 8 -8.963 -3.612 -0.619 1.00 0.51 C ATOM 126 CG PRO A 8 -7.676 -2.889 -0.811 1.00 0.57 C ATOM 127 CD PRO A 8 -6.907 -3.682 -1.832 1.00 0.44 C ATOM 0 HA PRO A 8 -8.623 -5.704 -0.003 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.729 -3.233 -1.296 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.339 -3.478 0.395 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.848 -1.870 -1.157 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.124 -2.819 0.126 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -7.123 -3.350 -2.847 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.831 -3.588 -1.689 1.00 0.44 H new ATOM 135 N GLY A 9 -10.564 -6.568 -1.184 1.00 0.32 N ATOM 136 CA GLY A 9 -11.644 -7.196 -1.922 1.00 0.36 C ATOM 137 C GLY A 9 -12.981 -6.542 -1.639 1.00 0.34 C ATOM 138 O GLY A 9 -13.525 -5.831 -2.486 1.00 0.36 O ATOM 0 H GLY A 9 -10.489 -6.854 -0.208 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.433 -7.142 -2.990 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.695 -8.253 -1.661 1.00 0.36 H new ATOM 142 N ASP A 10 -13.496 -6.762 -0.437 1.00 0.45 N ATOM 143 CA ASP A 10 -14.760 -6.157 -0.018 1.00 0.55 C ATOM 144 C ASP A 10 -14.499 -4.788 0.582 1.00 0.51 C ATOM 145 O ASP A 10 -15.302 -3.863 0.454 1.00 0.57 O ATOM 146 CB ASP A 10 -15.477 -7.042 1.006 1.00 0.77 C ATOM 147 CG ASP A 10 -16.765 -6.418 1.509 1.00 1.58 C ATOM 148 OD1 ASP A 10 -17.833 -6.666 0.909 1.00 2.10 O ATOM 149 OD2 ASP A 10 -16.718 -5.672 2.511 1.00 2.27 O ATOM 0 H ASP A 10 -13.060 -7.355 0.269 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.400 -6.056 -0.894 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -15.697 -8.009 0.555 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -14.813 -7.228 1.850 1.00 0.77 H new ATOM 154 N ASN A 11 -13.345 -4.662 1.213 1.00 0.46 N ATOM 155 CA ASN A 11 -12.932 -3.417 1.845 1.00 0.48 C ATOM 156 C ASN A 11 -12.372 -2.440 0.813 1.00 0.35 C ATOM 157 O ASN A 11 -11.819 -1.405 1.163 1.00 0.41 O ATOM 158 CB ASN A 11 -11.897 -3.680 2.946 1.00 0.61 C ATOM 159 CG ASN A 11 -10.648 -4.380 2.436 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.699 -5.174 1.497 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.512 -4.098 3.056 1.00 0.94 N ATOM 0 H ASN A 11 -12.667 -5.418 1.303 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.814 -2.967 2.301 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.614 -2.732 3.404 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.353 -4.288 3.727 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.644 -4.544 2.758 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.505 -3.435 3.831 1.00 0.94 H new ATOM 168 N ALA A 12 -12.528 -2.777 -0.463 1.00 0.24 N ATOM 169 CA ALA A 12 -12.067 -1.927 -1.557 1.00 0.22 C ATOM 170 C ALA A 12 -13.013 -0.748 -1.786 1.00 0.26 C ATOM 171 O ALA A 12 -13.067 -0.182 -2.879 1.00 0.34 O ATOM 172 CB ALA A 12 -11.926 -2.747 -2.827 1.00 0.27 C ATOM 0 H ALA A 12 -12.975 -3.642 -0.768 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.093 -1.521 -1.283 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.582 -2.105 -3.638 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.203 -3.547 -2.665 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.892 -3.178 -3.091 1.00 0.27 H new ATOM 178 N THR A 13 -13.740 -0.379 -0.748 1.00 0.29 N ATOM 179 CA THR A 13 -14.654 0.746 -0.806 1.00 0.36 C ATOM 180 C THR A 13 -13.878 2.042 -0.985 1.00 0.31 C ATOM 181 O THR A 13 -12.804 2.190 -0.415 1.00 0.27 O ATOM 182 CB THR A 13 -15.514 0.817 0.467 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.688 0.665 1.632 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.579 -0.264 0.448 1.00 0.56 C ATOM 0 H THR A 13 -13.714 -0.849 0.157 1.00 0.29 H new ATOM 0 HA THR A 13 -15.316 0.606 -1.661 1.00 0.36 H new ATOM 0 HB THR A 13 -16.002 1.791 0.500 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.245 0.713 2.437 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.179 -0.200 1.356 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.221 -0.127 -0.422 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.103 -1.243 0.396 1.00 0.56 H new ATOM 192 N PRO A 14 -14.408 2.984 -1.788 1.00 0.37 N ATOM 193 CA PRO A 14 -13.731 4.246 -2.128 1.00 0.36 C ATOM 194 C PRO A 14 -12.962 4.874 -0.962 1.00 0.32 C ATOM 195 O PRO A 14 -11.829 5.328 -1.131 1.00 0.39 O ATOM 196 CB PRO A 14 -14.892 5.146 -2.545 1.00 0.45 C ATOM 197 CG PRO A 14 -15.915 4.228 -3.119 1.00 0.53 C ATOM 198 CD PRO A 14 -15.724 2.882 -2.453 1.00 0.49 C ATOM 0 HA PRO A 14 -12.968 4.095 -2.892 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.291 5.695 -1.692 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.572 5.886 -3.278 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -16.920 4.609 -2.938 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.796 4.144 -4.199 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.518 2.678 -1.734 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.739 2.072 -3.182 1.00 0.49 H new ATOM 206 N GLU A 15 -13.569 4.877 0.217 1.00 0.35 N ATOM 207 CA GLU A 15 -12.962 5.495 1.392 1.00 0.42 C ATOM 208 C GLU A 15 -11.762 4.686 1.900 1.00 0.34 C ATOM 209 O GLU A 15 -10.687 5.238 2.138 1.00 0.39 O ATOM 210 CB GLU A 15 -14.013 5.658 2.492 1.00 0.61 C ATOM 211 CG GLU A 15 -15.128 6.619 2.115 1.00 0.79 C ATOM 212 CD GLU A 15 -16.275 6.603 3.098 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.176 5.748 2.960 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.281 7.450 4.020 1.00 1.60 O ATOM 0 H GLU A 15 -14.483 4.458 0.387 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.589 6.478 1.106 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.444 4.683 2.722 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.527 6.014 3.401 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.724 7.629 2.052 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.502 6.363 1.124 1.00 0.79 H new ATOM 221 N LYS A 16 -11.936 3.379 2.036 1.00 0.29 N ATOM 222 CA LYS A 16 -10.868 2.508 2.523 1.00 0.28 C ATOM 223 C LYS A 16 -9.823 2.304 1.428 1.00 0.22 C ATOM 224 O LYS A 16 -8.639 2.100 1.703 1.00 0.26 O ATOM 225 CB LYS A 16 -11.449 1.161 2.976 1.00 0.38 C ATOM 226 CG LYS A 16 -10.420 0.178 3.520 1.00 0.52 C ATOM 227 CD LYS A 16 -9.817 0.650 4.833 1.00 1.03 C ATOM 228 CE LYS A 16 -8.890 -0.401 5.424 1.00 1.36 C ATOM 229 NZ LYS A 16 -8.281 0.046 6.704 1.00 1.90 N ATOM 0 H LYS A 16 -12.807 2.895 1.816 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.386 2.979 3.380 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.199 1.344 3.745 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.963 0.700 2.133 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -10.890 -0.794 3.666 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.626 0.041 2.786 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -9.264 1.575 4.670 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.614 0.875 5.542 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -9.447 -1.323 5.591 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.101 -0.631 4.708 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.657 -0.701 7.071 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -7.727 0.911 6.541 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -9.032 0.241 7.396 1.00 1.90 H new ATOM 243 N LEU A 17 -10.277 2.386 0.185 1.00 0.19 N ATOM 244 CA LEU A 17 -9.410 2.265 -0.974 1.00 0.21 C ATOM 245 C LEU A 17 -8.477 3.468 -1.053 1.00 0.21 C ATOM 246 O LEU A 17 -7.321 3.348 -1.455 1.00 0.26 O ATOM 247 CB LEU A 17 -10.254 2.159 -2.247 1.00 0.26 C ATOM 248 CG LEU A 17 -9.494 1.843 -3.533 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.749 0.527 -3.400 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.464 1.783 -4.698 1.00 0.41 C ATOM 0 H LEU A 17 -11.259 2.539 -0.046 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.807 1.362 -0.878 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.008 1.386 -2.095 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.786 3.100 -2.385 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.765 2.632 -3.716 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.213 0.317 -4.326 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.039 0.593 -2.576 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.460 -0.275 -3.203 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -9.919 1.557 -5.614 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.204 1.004 -4.515 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -10.967 2.744 -4.803 1.00 0.41 H new ATOM 262 N ALA A 18 -8.992 4.623 -0.651 1.00 0.21 N ATOM 263 CA ALA A 18 -8.202 5.841 -0.587 1.00 0.26 C ATOM 264 C ALA A 18 -7.105 5.698 0.458 1.00 0.26 C ATOM 265 O ALA A 18 -5.948 6.050 0.222 1.00 0.31 O ATOM 266 CB ALA A 18 -9.096 7.028 -0.268 1.00 0.32 C ATOM 0 H ALA A 18 -9.963 4.739 -0.362 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.735 6.013 -1.557 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.494 7.935 -0.222 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.852 7.133 -1.046 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.584 6.868 0.693 1.00 0.32 H new ATOM 272 N LYS A 19 -7.479 5.157 1.611 1.00 0.26 N ATOM 273 CA LYS A 19 -6.522 4.871 2.670 1.00 0.32 C ATOM 274 C LYS A 19 -5.486 3.864 2.174 1.00 0.29 C ATOM 275 O LYS A 19 -4.306 3.941 2.519 1.00 0.34 O ATOM 276 CB LYS A 19 -7.244 4.323 3.904 1.00 0.40 C ATOM 277 CG LYS A 19 -6.320 4.028 5.074 1.00 0.58 C ATOM 278 CD LYS A 19 -5.672 5.294 5.608 1.00 1.26 C ATOM 279 CE LYS A 19 -4.741 5.000 6.772 1.00 1.57 C ATOM 280 NZ LYS A 19 -4.123 6.239 7.312 1.00 2.18 N ATOM 0 H LYS A 19 -8.442 4.907 1.836 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.015 5.795 2.947 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.999 5.043 4.221 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.771 3.409 3.629 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -6.884 3.544 5.871 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.546 3.327 4.760 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -5.113 5.782 4.809 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.446 5.992 5.928 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.296 4.496 7.563 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -3.958 4.315 6.447 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -3.495 5.997 8.105 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -3.572 6.707 6.564 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -4.869 6.882 7.646 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.075 1.929 0.757 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.917 0.884 0.017 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.116 -0.191 -0.655 1.00 0.29 C HETATM 297 CD2 4PH A 20 -5.045 -0.256 -2.035 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.443 -1.137 0.092 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.310 -1.243 -2.658 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.706 -2.125 -0.524 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.640 -2.174 -1.898 1.00 0.38 C HETATM 302 C 4PH A 20 -4.061 2.580 -0.184 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.868 -3.145 -2.519 1.00 0.43 C HETATM 304 O 4PH A 20 -2.886 2.227 -0.179 1.00 0.28 O HETATM 305 N 4PH A 20 -5.943 2.933 1.346 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.497 -3.744 -3.177 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -2.083 -2.666 -3.104 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.260 -1.285 -3.746 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.177 -2.866 0.075 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.576 0.481 -2.637 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.495 -1.102 1.180 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.604 0.420 0.725 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.526 1.390 -0.733 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.520 1.430 1.551 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.417 -3.789 -1.764 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.954 2.865 1.229 1.00 0.24 H new ATOM 317 N GLN A 21 -4.517 3.546 -0.977 1.00 0.26 N ATOM 318 CA GLN A 21 -3.631 4.275 -1.883 1.00 0.30 C ATOM 319 C GLN A 21 -2.559 5.032 -1.102 1.00 0.31 C ATOM 320 O GLN A 21 -1.423 5.174 -1.562 1.00 0.34 O ATOM 321 CB GLN A 21 -4.432 5.241 -2.757 1.00 0.35 C ATOM 322 CG GLN A 21 -5.402 4.533 -3.688 1.00 0.40 C ATOM 323 CD GLN A 21 -4.697 3.618 -4.672 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.357 4.024 -5.782 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.464 2.378 -4.270 1.00 0.55 N ATOM 0 H GLN A 21 -5.492 3.842 -1.011 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.137 3.549 -2.529 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -4.986 5.927 -2.117 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.743 5.844 -3.349 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.109 3.951 -3.097 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.981 5.275 -4.237 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.761 2.079 -3.341 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.987 1.722 -4.889 1.00 0.55 H new ATOM 334 N ALA A 22 -2.921 5.497 0.086 1.00 0.33 N ATOM 335 CA ALA A 22 -1.979 6.168 0.967 1.00 0.38 C ATOM 336 C ALA A 22 -0.930 5.184 1.473 1.00 0.36 C ATOM 337 O ALA A 22 0.240 5.532 1.644 1.00 0.39 O ATOM 338 CB ALA A 22 -2.718 6.805 2.129 1.00 0.47 C ATOM 0 H ALA A 22 -3.866 5.420 0.462 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.469 6.951 0.406 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.004 7.305 2.784 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.434 7.533 1.749 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.247 6.035 2.690 1.00 0.47 H new ATOM 344 N ASP A 23 -1.364 3.952 1.707 1.00 0.35 N ATOM 345 CA ASP A 23 -0.462 2.881 2.131 1.00 0.39 C ATOM 346 C ASP A 23 0.477 2.506 0.990 1.00 0.33 C ATOM 347 O ASP A 23 1.657 2.226 1.207 1.00 0.37 O ATOM 348 CB ASP A 23 -1.249 1.649 2.583 1.00 0.47 C ATOM 349 CG ASP A 23 -0.387 0.655 3.332 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.008 0.946 4.479 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.094 -0.423 2.776 1.00 0.59 O ATOM 0 H ASP A 23 -2.338 3.666 1.611 1.00 0.35 H new ATOM 0 HA ASP A 23 0.124 3.244 2.976 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.075 1.963 3.222 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.687 1.162 1.712 1.00 0.47 H new ATOM 356 N LEU A 24 -0.056 2.504 -0.230 1.00 0.29 N ATOM 357 CA LEU A 24 0.761 2.307 -1.427 1.00 0.29 C ATOM 358 C LEU A 24 1.828 3.375 -1.528 1.00 0.27 C ATOM 359 O LEU A 24 2.962 3.086 -1.891 1.00 0.28 O ATOM 360 CB LEU A 24 -0.087 2.312 -2.707 1.00 0.34 C ATOM 361 CG LEU A 24 -0.669 0.961 -3.129 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.431 0.049 -3.651 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.394 0.302 -1.973 1.00 0.80 C ATOM 0 H LEU A 24 -1.050 2.637 -0.416 1.00 0.29 H new ATOM 0 HA LEU A 24 1.232 1.328 -1.332 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.910 3.014 -2.572 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.526 2.693 -3.524 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.388 1.135 -3.929 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.001 -0.908 -3.947 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.910 0.513 -4.513 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.172 -0.113 -2.868 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.799 -0.657 -2.297 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.697 0.142 -1.150 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.208 0.946 -1.639 1.00 0.80 H new ATOM 375 N ALA A 25 1.465 4.604 -1.192 1.00 0.30 N ATOM 376 CA ALA A 25 2.415 5.702 -1.203 1.00 0.35 C ATOM 377 C ALA A 25 3.563 5.424 -0.241 1.00 0.34 C ATOM 378 O ALA A 25 4.716 5.736 -0.528 1.00 0.39 O ATOM 379 CB ALA A 25 1.719 7.004 -0.849 1.00 0.42 C ATOM 0 H ALA A 25 0.520 4.864 -0.909 1.00 0.30 H new ATOM 0 HA ALA A 25 2.828 5.795 -2.207 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.443 7.819 -0.861 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.933 7.206 -1.577 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.280 6.923 0.146 1.00 0.42 H new ATOM 385 N LYS A 26 3.240 4.808 0.892 1.00 0.34 N ATOM 386 CA LYS A 26 4.248 4.433 1.875 1.00 0.38 C ATOM 387 C LYS A 26 5.145 3.333 1.320 1.00 0.30 C ATOM 388 O LYS A 26 6.357 3.326 1.542 1.00 0.32 O ATOM 389 CB LYS A 26 3.581 3.955 3.167 1.00 0.48 C ATOM 390 CG LYS A 26 2.752 5.021 3.861 1.00 0.64 C ATOM 391 CD LYS A 26 2.141 4.495 5.148 1.00 1.38 C ATOM 392 CE LYS A 26 1.278 5.545 5.824 1.00 1.84 C ATOM 393 NZ LYS A 26 0.731 5.063 7.121 1.00 2.44 N ATOM 0 H LYS A 26 2.286 4.558 1.151 1.00 0.34 H new ATOM 0 HA LYS A 26 4.857 5.310 2.095 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.942 3.102 2.940 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.351 3.603 3.853 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.378 5.886 4.080 1.00 0.64 H new ATOM 0 HG3 LYS A 26 1.961 5.361 3.193 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.539 3.612 4.932 1.00 1.38 H new ATOM 0 HD3 LYS A 26 2.934 4.182 5.827 1.00 1.38 H new ATOM 0 HE2 LYS A 26 1.867 6.446 5.991 1.00 1.84 H new ATOM 0 HE3 LYS A 26 0.456 5.820 5.163 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 0.148 5.809 7.550 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 0.148 4.217 6.959 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 1.515 4.825 7.761 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.267 1.302 -0.014 1.00 0.24 C HETATM 408 CB 4PH A 27 4.289 0.229 -0.513 1.00 0.29 C HETATM 409 CG 4PH A 27 4.928 -0.862 -1.328 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.530 -1.083 -2.636 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.920 -1.667 -0.790 1.00 0.37 C HETATM 412 CE2 4PH A 27 5.110 -2.082 -3.393 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.505 -2.668 -1.542 1.00 0.43 C HETATM 414 CZ 4PH A 27 6.097 -2.870 -2.842 1.00 0.44 C HETATM 415 C 4PH A 27 6.146 1.797 -1.157 1.00 0.18 C HETATM 416 C33 4PH A 27 6.691 -3.866 -3.604 1.00 0.52 C HETATM 417 O 4PH A 27 7.339 1.508 -1.198 1.00 0.20 O HETATM 418 N 4PH A 27 4.538 2.408 0.590 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.932 -4.579 -3.926 1.00 0.52 H new HETATM 0 H33A 4PH A 27 7.165 -3.421 -4.479 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.789 -2.246 -4.421 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.285 -3.294 -1.109 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.749 -0.461 -3.073 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.243 -1.508 0.239 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.791 -0.220 0.347 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.516 0.710 -1.113 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.912 0.859 0.745 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.443 -4.382 -3.007 1.00 0.52 H new HETATM 0 H 4PH A 27 3.519 2.385 0.631 1.00 0.25 H new ATOM 430 N GLN A 28 5.556 2.566 -2.063 1.00 0.18 N ATOM 431 CA GLN A 28 6.261 3.054 -3.242 1.00 0.23 C ATOM 432 C GLN A 28 7.430 3.952 -2.850 1.00 0.23 C ATOM 433 O GLN A 28 8.517 3.865 -3.426 1.00 0.31 O ATOM 434 CB GLN A 28 5.305 3.819 -4.166 1.00 0.32 C ATOM 435 CG GLN A 28 4.194 2.960 -4.763 1.00 0.39 C ATOM 436 CD GLN A 28 3.172 3.784 -5.524 1.00 1.11 C ATOM 437 OE1 GLN A 28 2.939 4.952 -5.209 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.547 3.185 -6.525 1.00 1.75 N ATOM 0 H GLN A 28 4.583 2.867 -2.003 1.00 0.18 H new ATOM 0 HA GLN A 28 6.653 2.188 -3.775 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.855 4.639 -3.606 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.880 4.265 -4.977 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.631 2.219 -5.433 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.693 2.412 -3.965 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.767 2.216 -6.757 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.846 3.692 -7.065 1.00 1.75 H new ATOM 447 N LYS A 29 7.198 4.801 -1.857 1.00 0.23 N ATOM 448 CA LYS A 29 8.205 5.750 -1.400 1.00 0.30 C ATOM 449 C LYS A 29 9.388 5.030 -0.761 1.00 0.25 C ATOM 450 O LYS A 29 10.545 5.401 -0.974 1.00 0.31 O ATOM 451 CB LYS A 29 7.580 6.729 -0.401 1.00 0.43 C ATOM 452 CG LYS A 29 8.533 7.802 0.100 1.00 0.56 C ATOM 453 CD LYS A 29 7.841 8.771 1.048 1.00 1.39 C ATOM 454 CE LYS A 29 6.691 9.509 0.374 1.00 1.98 C ATOM 455 NZ LYS A 29 7.147 10.341 -0.771 1.00 2.62 N ATOM 0 H LYS A 29 6.315 4.852 -1.350 1.00 0.23 H new ATOM 0 HA LYS A 29 8.574 6.303 -2.264 1.00 0.30 H new ATOM 0 HB2 LYS A 29 6.722 7.211 -0.870 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.202 6.167 0.453 1.00 0.43 H new ATOM 0 HG2 LYS A 29 9.374 7.332 0.610 1.00 0.56 H new ATOM 0 HG3 LYS A 29 8.941 8.352 -0.748 1.00 0.56 H new ATOM 0 HD2 LYS A 29 7.464 8.225 1.912 1.00 1.39 H new ATOM 0 HD3 LYS A 29 8.567 9.494 1.420 1.00 1.39 H new ATOM 0 HE2 LYS A 29 5.954 8.786 0.024 1.00 1.98 H new ATOM 0 HE3 LYS A 29 6.192 10.144 1.106 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 6.357 10.926 -1.111 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 7.927 10.957 -0.464 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 7.476 9.723 -1.540 1.00 2.62 H new ATOM 469 N ASP A 30 9.097 3.995 0.014 1.00 0.23 N ATOM 470 CA ASP A 30 10.144 3.266 0.720 1.00 0.30 C ATOM 471 C ASP A 30 10.839 2.274 -0.208 1.00 0.30 C ATOM 472 O ASP A 30 12.046 2.072 -0.116 1.00 0.38 O ATOM 473 CB ASP A 30 9.577 2.543 1.948 1.00 0.41 C ATOM 474 CG ASP A 30 10.663 1.974 2.838 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.483 2.749 3.359 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.711 0.738 3.004 1.00 0.67 O ATOM 0 H ASP A 30 8.153 3.642 0.170 1.00 0.23 H new ATOM 0 HA ASP A 30 10.882 3.992 1.061 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.966 3.237 2.525 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.921 1.737 1.620 1.00 0.41 H new ATOM 481 N LEU A 31 10.074 1.681 -1.120 1.00 0.26 N ATOM 482 CA LEU A 31 10.610 0.717 -2.078 1.00 0.35 C ATOM 483 C LEU A 31 11.651 1.388 -2.975 1.00 0.38 C ATOM 484 O LEU A 31 12.697 0.813 -3.269 1.00 0.47 O ATOM 485 CB LEU A 31 9.461 0.132 -2.920 1.00 0.38 C ATOM 486 CG LEU A 31 9.687 -1.258 -3.532 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.733 -1.220 -4.631 1.00 0.71 C ATOM 488 CD2 LEU A 31 10.083 -2.251 -2.454 1.00 1.09 C ATOM 0 H LEU A 31 9.073 1.853 -1.216 1.00 0.26 H new ATOM 0 HA LEU A 31 11.098 -0.095 -1.539 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.570 0.086 -2.293 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.245 0.829 -3.730 1.00 0.38 H new ATOM 0 HG LEU A 31 8.748 -1.581 -3.982 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.867 -2.221 -5.041 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.406 -0.545 -5.422 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.679 -0.867 -4.221 1.00 0.71 H new ATOM 0 HD21 LEU A 31 10.240 -3.232 -2.903 1.00 1.09 H new ATOM 0 HD22 LEU A 31 11.004 -1.920 -1.975 1.00 1.09 H new ATOM 0 HD23 LEU A 31 9.290 -2.315 -1.709 1.00 1.09 H new ATOM 500 N ALA A 32 11.358 2.612 -3.391 1.00 0.38 N ATOM 501 CA ALA A 32 12.257 3.373 -4.249 1.00 0.47 C ATOM 502 C ALA A 32 13.577 3.676 -3.546 1.00 0.48 C ATOM 503 O ALA A 32 14.631 3.760 -4.180 1.00 0.59 O ATOM 504 CB ALA A 32 11.586 4.666 -4.677 1.00 0.54 C ATOM 0 H ALA A 32 10.498 3.103 -3.146 1.00 0.38 H new ATOM 0 HA ALA A 32 12.479 2.768 -5.128 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.262 5.232 -5.318 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.672 4.437 -5.225 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.342 5.258 -3.795 1.00 0.54 H new ATOM 510 N ASP A 33 13.508 3.842 -2.235 1.00 0.44 N ATOM 511 CA ASP A 33 14.687 4.157 -1.434 1.00 0.54 C ATOM 512 C ASP A 33 15.432 2.888 -1.026 1.00 0.58 C ATOM 513 O ASP A 33 16.648 2.901 -0.839 1.00 0.72 O ATOM 514 CB ASP A 33 14.276 4.956 -0.192 1.00 0.61 C ATOM 515 CG ASP A 33 15.442 5.259 0.727 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.338 6.029 0.330 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.453 4.745 1.866 1.00 0.82 O ATOM 0 H ASP A 33 12.645 3.764 -1.698 1.00 0.44 H new ATOM 0 HA ASP A 33 15.362 4.760 -2.041 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.814 5.892 -0.505 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.521 4.397 0.360 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.271 0.524 -0.482 1.00 0.64 C HETATM 523 CB 4PH A 34 14.176 -0.370 0.098 1.00 0.63 C HETATM 524 CG 4PH A 34 14.681 -1.646 0.711 1.00 0.76 C HETATM 525 CD2 4PH A 34 15.352 -1.624 1.920 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.472 -2.865 0.085 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.806 -2.792 2.497 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.922 -4.037 0.659 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.588 -3.995 1.864 1.00 1.04 C HETATM 530 C 4PH A 34 15.962 -0.172 -1.649 1.00 0.74 C HETATM 531 C33 4PH A 34 16.032 -5.173 2.446 1.00 1.19 C HETATM 532 O 4PH A 34 15.333 -0.499 -2.657 1.00 1.40 O HETATM 533 N 4PH A 34 14.698 1.793 -0.902 1.00 0.53 N HETATM 0 H33B 4PH A 34 17.114 -5.132 2.570 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.560 -5.298 3.420 1.00 1.19 H new HETATM 0 HE2 4PH A 34 16.335 -2.763 3.450 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.751 -4.991 0.161 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.524 -0.672 2.423 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.947 -2.898 -0.870 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.628 0.191 0.855 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.467 -0.616 -0.693 1.00 0.63 H new HETATM 0 HA 4PH A 34 16.020 0.717 0.286 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.772 -6.016 1.806 1.00 1.19 H new HETATM 0 H 4PH A 34 13.700 1.966 -0.785 1.00 0.53 H new HETATM 545 N NH2 A 35 17.258 -0.394 -1.512 1.00 1.30 N TER 548 NH2 A 35