USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 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 Set 1.1: A 4 LYS NZ :NH3+ -117:sc= 0.666 (180deg=-0.000898) USER MOD Set 1.2: A 20 TYR OH : rot 30:sc= 0.51 USER MOD Single : A 3 LYS NZ :NH3+ -165:sc= 0.0173 (180deg=-0.159) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= 0.561 (180deg=0.413) USER MOD Single : A 11 ASN : amide:sc= -0.0884 X(o=-0.088,f=-0.23) USER MOD Single : A 13 THR OG1 : rot -91:sc= 0.0499 USER MOD Single : A 16 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0061) USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0438 (180deg=-0.292) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.0241 (180deg=-0.23) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.921 -2.625 3.710 1.00 0.00 C HETATM 2 O ACE A 0 14.782 -2.240 4.873 1.00 0.00 O HETATM 3 CH3 ACE A 0 15.279 -1.655 2.618 1.00 0.00 C HETATM 0 H1 ACE A 0 16.225 -1.951 2.164 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.496 -1.656 1.860 1.00 0.00 H new HETATM 0 H3 ACE A 0 15.376 -0.654 3.038 1.00 0.00 H new ATOM 7 N PRO A 1 14.763 -3.910 3.365 1.00 0.00 N ATOM 8 CA PRO A 1 13.671 -4.377 2.503 1.00 0.00 C ATOM 9 C PRO A 1 12.304 -4.014 3.075 1.00 0.00 C ATOM 10 O PRO A 1 11.916 -4.504 4.136 1.00 0.00 O ATOM 11 CB PRO A 1 13.853 -5.904 2.471 1.00 0.00 C ATOM 12 CG PRO A 1 14.773 -6.225 3.598 1.00 0.00 C ATOM 13 CD PRO A 1 15.640 -5.010 3.786 1.00 0.00 C ATOM 0 HA PRO A 1 13.706 -3.919 1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.897 -6.415 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 1 14.273 -6.228 1.519 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.214 -6.449 4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.377 -7.104 3.370 1.00 0.00 H new ATOM 0 HD2 PRO A 1 15.959 -4.898 4.822 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.544 -5.061 3.178 1.00 0.00 H new ATOM 21 N PRO A 2 11.564 -3.133 2.389 1.00 0.00 N ATOM 22 CA PRO A 2 10.245 -2.700 2.838 1.00 0.00 C ATOM 23 C PRO A 2 9.151 -3.679 2.434 1.00 0.00 C ATOM 24 O PRO A 2 9.196 -4.269 1.353 1.00 0.00 O ATOM 25 CB PRO A 2 10.059 -1.363 2.130 1.00 0.00 C ATOM 26 CG PRO A 2 10.906 -1.427 0.902 1.00 0.00 C ATOM 27 CD PRO A 2 11.954 -2.494 1.121 1.00 0.00 C ATOM 0 HA PRO A 2 10.179 -2.634 3.924 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.012 -1.199 1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.363 -0.536 2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.297 -1.663 0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.376 -0.462 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.967 -3.212 0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.953 -2.063 1.184 1.00 0.00 H new ATOM 35 N LYS A 3 8.168 -3.849 3.300 1.00 0.00 N ATOM 36 CA LYS A 3 7.097 -4.795 3.048 1.00 0.00 C ATOM 37 C LYS A 3 5.964 -4.138 2.272 1.00 0.00 C ATOM 38 O LYS A 3 5.583 -2.998 2.551 1.00 0.00 O ATOM 39 CB LYS A 3 6.564 -5.362 4.364 1.00 0.00 C ATOM 40 CG LYS A 3 5.432 -6.354 4.181 1.00 0.00 C ATOM 41 CD LYS A 3 4.871 -6.810 5.514 1.00 0.00 C ATOM 42 CE LYS A 3 3.684 -7.735 5.324 1.00 0.00 C ATOM 43 NZ LYS A 3 2.581 -7.074 4.576 1.00 0.00 N ATOM 0 H LYS A 3 8.090 -3.345 4.183 1.00 0.00 H new ATOM 0 HA LYS A 3 7.503 -5.610 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.380 -5.849 4.898 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.218 -4.540 4.991 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.639 -5.897 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.791 -7.218 3.622 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.647 -7.323 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.569 -5.942 6.100 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.002 -8.629 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.318 -8.061 6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.708 -7.628 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.431 -6.116 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.832 -7.015 3.568 1.00 0.00 H new ATOM 57 N LYS A 4 5.434 -4.862 1.301 1.00 0.00 N ATOM 58 CA LYS A 4 4.305 -4.388 0.519 1.00 0.00 C ATOM 59 C LYS A 4 3.009 -4.580 1.304 1.00 0.00 C ATOM 60 O LYS A 4 2.741 -5.678 1.807 1.00 0.00 O ATOM 61 CB LYS A 4 4.229 -5.145 -0.815 1.00 0.00 C ATOM 62 CG LYS A 4 2.990 -4.822 -1.642 1.00 0.00 C ATOM 63 CD LYS A 4 2.899 -5.715 -2.870 1.00 0.00 C ATOM 64 CE LYS A 4 1.524 -5.646 -3.524 1.00 0.00 C ATOM 65 NZ LYS A 4 1.201 -4.283 -4.022 1.00 0.00 N ATOM 0 H LYS A 4 5.771 -5.787 1.034 1.00 0.00 H new ATOM 0 HA LYS A 4 4.441 -3.326 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.117 -4.913 -1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.250 -6.216 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.097 -4.950 -1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.018 -3.777 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.659 -5.418 -3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.114 -6.745 -2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.483 -6.352 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.766 -5.956 -2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.374 -3.914 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.014 -3.654 -3.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.989 -4.326 -5.039 1.00 0.00 H new ATOM 79 N PRO A 5 2.194 -3.521 1.438 1.00 0.00 N ATOM 80 CA PRO A 5 0.896 -3.620 2.098 1.00 0.00 C ATOM 81 C PRO A 5 -0.096 -4.393 1.241 1.00 0.00 C ATOM 82 O PRO A 5 0.008 -4.407 0.012 1.00 0.00 O ATOM 83 CB PRO A 5 0.442 -2.164 2.266 1.00 0.00 C ATOM 84 CG PRO A 5 1.598 -1.312 1.856 1.00 0.00 C ATOM 85 CD PRO A 5 2.458 -2.155 0.960 1.00 0.00 C ATOM 0 HA PRO A 5 0.957 -4.153 3.047 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.432 -1.956 1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.158 -1.962 3.299 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.255 -0.419 1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.160 -0.976 2.728 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.187 -2.035 -0.089 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.512 -1.893 1.049 1.00 0.00 H new ATOM 93 N LYS A 6 -1.045 -5.036 1.890 1.00 0.00 N ATOM 94 CA LYS A 6 -2.025 -5.848 1.193 1.00 0.00 C ATOM 95 C LYS A 6 -3.098 -4.974 0.564 1.00 0.00 C ATOM 96 O LYS A 6 -3.642 -4.079 1.211 1.00 0.00 O ATOM 97 CB LYS A 6 -2.660 -6.841 2.162 1.00 0.00 C ATOM 98 CG LYS A 6 -1.660 -7.801 2.779 1.00 0.00 C ATOM 99 CD LYS A 6 -2.316 -8.702 3.807 1.00 0.00 C ATOM 100 CE LYS A 6 -1.309 -9.650 4.431 1.00 0.00 C ATOM 101 NZ LYS A 6 -1.940 -10.556 5.424 1.00 0.00 N ATOM 0 H LYS A 6 -1.160 -5.013 2.903 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.519 -6.396 0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.163 -6.291 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.425 -7.412 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.208 -8.410 1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.855 -7.237 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.777 -8.094 4.585 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.114 -9.275 3.335 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.836 -10.243 3.648 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.520 -9.074 4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.218 -11.187 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.370 -9.992 6.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.675 -11.125 4.957 1.00 0.00 H new ATOM 115 N LYS A 7 -3.381 -5.228 -0.704 1.00 0.00 N ATOM 116 CA LYS A 7 -4.444 -4.527 -1.405 1.00 0.00 C ATOM 117 C LYS A 7 -5.797 -4.991 -0.877 1.00 0.00 C ATOM 118 O LYS A 7 -6.080 -6.193 -0.866 1.00 0.00 O ATOM 119 CB LYS A 7 -4.368 -4.797 -2.915 1.00 0.00 C ATOM 120 CG LYS A 7 -5.356 -3.977 -3.735 1.00 0.00 C ATOM 121 CD LYS A 7 -5.444 -4.468 -5.176 1.00 0.00 C ATOM 122 CE LYS A 7 -6.058 -5.861 -5.268 1.00 0.00 C ATOM 123 NZ LYS A 7 -7.443 -5.906 -4.721 1.00 0.00 N ATOM 0 H LYS A 7 -2.887 -5.918 -1.270 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.326 -3.457 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.357 -4.585 -3.263 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.551 -5.856 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.342 -4.028 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.054 -2.930 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.041 -3.769 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.447 -4.481 -5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.071 -6.182 -6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.432 -6.568 -4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.880 -6.820 -4.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.412 -5.793 -3.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.006 -5.137 -5.137 1.00 0.00 H new ATOM 137 N PRO A 8 -6.642 -4.052 -0.413 1.00 0.00 N ATOM 138 CA PRO A 8 -7.998 -4.369 0.045 1.00 0.00 C ATOM 139 C PRO A 8 -8.798 -5.140 -1.002 1.00 0.00 C ATOM 140 O PRO A 8 -8.496 -5.086 -2.200 1.00 0.00 O ATOM 141 CB PRO A 8 -8.622 -2.995 0.297 1.00 0.00 C ATOM 142 CG PRO A 8 -7.475 -2.088 0.549 1.00 0.00 C ATOM 143 CD PRO A 8 -6.334 -2.616 -0.274 1.00 0.00 C ATOM 0 HA PRO A 8 -7.991 -5.012 0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.205 -2.664 -0.562 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.299 -3.020 1.151 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.719 -1.064 0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.217 -2.072 1.608 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.277 -2.122 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.376 -2.458 0.221 1.00 0.00 H new ATOM 151 N GLY A 9 -9.807 -5.865 -0.544 1.00 0.00 N ATOM 152 CA GLY A 9 -10.606 -6.678 -1.435 1.00 0.00 C ATOM 153 C GLY A 9 -11.609 -5.863 -2.226 1.00 0.00 C ATOM 154 O GLY A 9 -11.622 -4.632 -2.151 1.00 0.00 O ATOM 0 H GLY A 9 -10.088 -5.904 0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.949 -7.207 -2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.135 -7.434 -0.855 1.00 0.00 H new ATOM 158 N ASP A 10 -12.466 -6.549 -2.970 1.00 0.00 N ATOM 159 CA ASP A 10 -13.453 -5.889 -3.822 1.00 0.00 C ATOM 160 C ASP A 10 -14.638 -5.401 -2.999 1.00 0.00 C ATOM 161 O ASP A 10 -15.496 -4.668 -3.491 1.00 0.00 O ATOM 162 CB ASP A 10 -13.941 -6.844 -4.916 1.00 0.00 C ATOM 163 CG ASP A 10 -12.851 -7.219 -5.902 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.857 -6.689 -7.031 1.00 0.00 O ATOM 165 OD2 ASP A 10 -11.985 -8.049 -5.555 1.00 0.00 O ATOM 0 H ASP A 10 -12.499 -7.568 -3.002 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.973 -5.029 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.332 -7.750 -4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.767 -6.380 -5.455 1.00 0.00 H new ATOM 170 N ASN A 11 -14.672 -5.807 -1.740 1.00 0.00 N ATOM 171 CA ASN A 11 -15.761 -5.443 -0.836 1.00 0.00 C ATOM 172 C ASN A 11 -15.386 -4.229 0.013 1.00 0.00 C ATOM 173 O ASN A 11 -16.070 -3.901 0.984 1.00 0.00 O ATOM 174 CB ASN A 11 -16.105 -6.627 0.076 1.00 0.00 C ATOM 175 CG ASN A 11 -14.960 -6.996 1.011 1.00 0.00 C ATOM 176 OD1 ASN A 11 -14.072 -7.767 0.645 1.00 0.00 O ATOM 177 ND2 ASN A 11 -14.971 -6.460 2.224 1.00 0.00 N ATOM 0 H ASN A 11 -13.954 -6.393 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.631 -5.186 -1.440 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -16.987 -6.382 0.667 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.362 -7.491 -0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -14.228 -6.683 2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.722 -5.825 2.494 1.00 0.00 H new ATOM 184 N ALA A 12 -14.305 -3.563 -0.360 1.00 0.00 N ATOM 185 CA ALA A 12 -13.809 -2.430 0.407 1.00 0.00 C ATOM 186 C ALA A 12 -14.194 -1.111 -0.248 1.00 0.00 C ATOM 187 O ALA A 12 -14.360 -1.030 -1.468 1.00 0.00 O ATOM 188 CB ALA A 12 -12.303 -2.523 0.575 1.00 0.00 C ATOM 0 H ALA A 12 -13.754 -3.787 -1.189 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.273 -2.461 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.948 -1.668 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.052 -3.444 1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.827 -2.523 -0.405 1.00 0.00 H new ATOM 194 N THR A 13 -14.334 -0.084 0.574 1.00 0.00 N ATOM 195 CA THR A 13 -14.708 1.238 0.107 1.00 0.00 C ATOM 196 C THR A 13 -13.528 1.941 -0.565 1.00 0.00 C ATOM 197 O THR A 13 -12.371 1.615 -0.292 1.00 0.00 O ATOM 198 CB THR A 13 -15.212 2.088 1.284 1.00 0.00 C ATOM 199 OG1 THR A 13 -14.326 1.942 2.403 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.619 1.677 1.680 1.00 0.00 C ATOM 0 H THR A 13 -14.192 -0.144 1.582 1.00 0.00 H new ATOM 0 HA THR A 13 -15.504 1.122 -0.629 1.00 0.00 H new ATOM 0 HB THR A 13 -15.233 3.133 0.974 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.634 1.205 2.970 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.956 2.291 2.515 1.00 0.00 H new ATOM 0 HG22 THR A 13 -17.291 1.816 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.622 0.628 1.977 1.00 0.00 H new ATOM 208 N PRO A 14 -13.800 2.908 -1.463 1.00 0.00 N ATOM 209 CA PRO A 14 -12.749 3.711 -2.104 1.00 0.00 C ATOM 210 C PRO A 14 -11.821 4.362 -1.082 1.00 0.00 C ATOM 211 O PRO A 14 -10.620 4.501 -1.317 1.00 0.00 O ATOM 212 CB PRO A 14 -13.537 4.775 -2.872 1.00 0.00 C ATOM 213 CG PRO A 14 -14.847 4.137 -3.155 1.00 0.00 C ATOM 214 CD PRO A 14 -15.147 3.279 -1.952 1.00 0.00 C ATOM 0 HA PRO A 14 -12.098 3.108 -2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.657 5.683 -2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.027 5.059 -3.792 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.624 4.887 -3.306 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.803 3.537 -4.064 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.714 3.825 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.735 2.401 -2.219 1.00 0.00 H new ATOM 222 N GLU A 15 -12.382 4.734 0.064 1.00 0.00 N ATOM 223 CA GLU A 15 -11.609 5.329 1.147 1.00 0.00 C ATOM 224 C GLU A 15 -10.568 4.338 1.672 1.00 0.00 C ATOM 225 O GLU A 15 -9.471 4.727 2.083 1.00 0.00 O ATOM 226 CB GLU A 15 -12.539 5.766 2.285 1.00 0.00 C ATOM 227 CG GLU A 15 -11.830 6.490 3.416 1.00 0.00 C ATOM 228 CD GLU A 15 -12.734 6.745 4.602 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.418 7.788 4.622 1.00 0.00 O ATOM 230 OE2 GLU A 15 -12.766 5.901 5.523 1.00 0.00 O ATOM 0 H GLU A 15 -13.376 4.633 0.267 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.090 6.205 0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.313 6.417 1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.042 4.887 2.688 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.972 5.900 3.738 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.443 7.440 3.048 1.00 0.00 H new ATOM 237 N LYS A 16 -10.909 3.055 1.634 1.00 0.00 N ATOM 238 CA LYS A 16 -10.023 2.016 2.129 1.00 0.00 C ATOM 239 C LYS A 16 -8.905 1.765 1.123 1.00 0.00 C ATOM 240 O LYS A 16 -7.769 1.476 1.497 1.00 0.00 O ATOM 241 CB LYS A 16 -10.811 0.729 2.393 1.00 0.00 C ATOM 242 CG LYS A 16 -10.054 -0.302 3.219 1.00 0.00 C ATOM 243 CD LYS A 16 -9.829 0.193 4.641 1.00 0.00 C ATOM 244 CE LYS A 16 -9.200 -0.871 5.529 1.00 0.00 C ATOM 245 NZ LYS A 16 -7.830 -1.238 5.087 1.00 0.00 N ATOM 0 H LYS A 16 -11.795 2.712 1.264 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.579 2.344 3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.738 0.982 2.907 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.088 0.282 1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.613 -1.237 3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.094 -0.516 2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.186 1.073 4.620 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.781 0.505 5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.163 -0.508 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.830 -1.761 5.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.430 -1.940 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.871 -1.641 4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.228 -0.390 5.080 1.00 0.00 H new ATOM 259 N LEU A 17 -9.233 1.885 -0.159 1.00 0.00 N ATOM 260 CA LEU A 17 -8.230 1.794 -1.214 1.00 0.00 C ATOM 261 C LEU A 17 -7.275 2.973 -1.136 1.00 0.00 C ATOM 262 O LEU A 17 -6.073 2.824 -1.346 1.00 0.00 O ATOM 263 CB LEU A 17 -8.873 1.736 -2.605 1.00 0.00 C ATOM 264 CG LEU A 17 -9.303 0.346 -3.096 1.00 0.00 C ATOM 265 CD1 LEU A 17 -8.131 -0.623 -3.072 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.460 -0.196 -2.273 1.00 0.00 C ATOM 0 H LEU A 17 -10.184 2.045 -0.492 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.676 0.868 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.749 2.385 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.168 2.151 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.643 0.450 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.460 -1.601 -3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.338 -0.251 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.754 -0.712 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.741 -1.181 -2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.158 -0.275 -1.229 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.312 0.479 -2.354 1.00 0.00 H new ATOM 278 N ALA A 18 -7.817 4.144 -0.821 1.00 0.00 N ATOM 279 CA ALA A 18 -7.010 5.337 -0.647 1.00 0.00 C ATOM 280 C ALA A 18 -6.007 5.140 0.478 1.00 0.00 C ATOM 281 O ALA A 18 -4.873 5.615 0.406 1.00 0.00 O ATOM 282 CB ALA A 18 -7.897 6.532 -0.363 1.00 0.00 C ATOM 0 H ALA A 18 -8.817 4.289 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.460 5.523 -1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.280 7.421 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.582 6.683 -1.197 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.469 6.353 0.547 1.00 0.00 H new ATOM 288 N ALA A 19 -6.438 4.429 1.514 1.00 0.00 N ATOM 289 CA ALA A 19 -5.564 4.074 2.620 1.00 0.00 C ATOM 290 C ALA A 19 -4.409 3.210 2.132 1.00 0.00 C ATOM 291 O ALA A 19 -3.257 3.415 2.517 1.00 0.00 O ATOM 292 CB ALA A 19 -6.348 3.348 3.695 1.00 0.00 C ATOM 0 H ALA A 19 -7.394 4.086 1.609 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.153 4.990 3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.682 3.088 4.518 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.145 3.994 4.064 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.782 2.439 3.278 1.00 0.00 H new ATOM 298 N TYR A 20 -4.725 2.250 1.271 1.00 0.00 N ATOM 299 CA TYR A 20 -3.707 1.402 0.670 1.00 0.00 C ATOM 300 C TYR A 20 -2.751 2.231 -0.169 1.00 0.00 C ATOM 301 O TYR A 20 -1.540 2.075 -0.067 1.00 0.00 O ATOM 302 CB TYR A 20 -4.343 0.311 -0.194 1.00 0.00 C ATOM 303 CG TYR A 20 -3.358 -0.392 -1.106 1.00 0.00 C ATOM 304 CD1 TYR A 20 -3.401 -0.197 -2.482 1.00 0.00 C ATOM 305 CD2 TYR A 20 -2.379 -1.232 -0.594 1.00 0.00 C ATOM 306 CE1 TYR A 20 -2.498 -0.823 -3.321 1.00 0.00 C ATOM 307 CE2 TYR A 20 -1.473 -1.863 -1.428 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.536 -1.652 -2.788 1.00 0.00 C ATOM 309 OH TYR A 20 -0.632 -2.273 -3.621 1.00 0.00 O ATOM 0 H TYR A 20 -5.678 2.041 0.974 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.150 0.925 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.814 -0.427 0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.134 0.754 -0.800 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.153 0.455 -2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.323 -1.396 0.472 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.547 -0.663 -4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.720 -2.518 -1.015 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.475 -1.713 -4.410 1.00 0.00 H new ATOM 319 N GLU A 21 -3.302 3.117 -0.989 1.00 0.00 N ATOM 320 CA GLU A 21 -2.488 3.977 -1.842 1.00 0.00 C ATOM 321 C GLU A 21 -1.576 4.862 -0.996 1.00 0.00 C ATOM 322 O GLU A 21 -0.461 5.188 -1.398 1.00 0.00 O ATOM 323 CB GLU A 21 -3.367 4.856 -2.736 1.00 0.00 C ATOM 324 CG GLU A 21 -4.251 4.083 -3.705 1.00 0.00 C ATOM 325 CD GLU A 21 -5.040 5.004 -4.608 1.00 0.00 C ATOM 326 OE1 GLU A 21 -5.934 5.713 -4.103 1.00 0.00 O ATOM 327 OE2 GLU A 21 -4.765 5.031 -5.826 1.00 0.00 O ATOM 0 H GLU A 21 -4.308 3.260 -1.082 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.878 3.333 -2.475 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.000 5.478 -2.103 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.726 5.529 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.632 3.422 -4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.938 3.450 -3.143 1.00 0.00 H new ATOM 334 N LYS A 22 -2.054 5.229 0.186 1.00 0.00 N ATOM 335 CA LYS A 22 -1.283 6.048 1.107 1.00 0.00 C ATOM 336 C LYS A 22 -0.060 5.283 1.600 1.00 0.00 C ATOM 337 O LYS A 22 1.037 5.837 1.698 1.00 0.00 O ATOM 338 CB LYS A 22 -2.157 6.470 2.291 1.00 0.00 C ATOM 339 CG LYS A 22 -1.458 7.376 3.297 1.00 0.00 C ATOM 340 CD LYS A 22 -2.334 7.621 4.520 1.00 0.00 C ATOM 341 CE LYS A 22 -1.702 8.613 5.483 1.00 0.00 C ATOM 342 NZ LYS A 22 -1.521 9.954 4.867 1.00 0.00 N ATOM 0 H LYS A 22 -2.979 4.969 0.529 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.945 6.942 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.040 6.983 1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.506 5.575 2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.516 6.922 3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.214 8.328 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.307 7.995 4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.509 6.677 5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.328 8.704 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.735 8.232 5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.314 10.652 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.730 9.922 4.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.391 10.227 4.368 1.00 0.00 H new ATOM 356 N GLU A 23 -0.252 4.006 1.901 1.00 0.00 N ATOM 357 CA GLU A 23 0.849 3.156 2.330 1.00 0.00 C ATOM 358 C GLU A 23 1.678 2.716 1.131 1.00 0.00 C ATOM 359 O GLU A 23 2.876 2.468 1.250 1.00 0.00 O ATOM 360 CB GLU A 23 0.337 1.932 3.087 1.00 0.00 C ATOM 361 CG GLU A 23 -0.370 2.271 4.388 1.00 0.00 C ATOM 362 CD GLU A 23 -0.602 1.051 5.249 1.00 0.00 C ATOM 363 OE1 GLU A 23 -1.408 0.184 4.855 1.00 0.00 O ATOM 364 OE2 GLU A 23 0.024 0.952 6.326 1.00 0.00 O ATOM 0 H GLU A 23 -1.157 3.537 1.856 1.00 0.00 H new ATOM 0 HA GLU A 23 1.478 3.738 3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.348 1.379 2.445 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.177 1.271 3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.224 2.997 4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.327 2.744 4.167 1.00 0.00 H new ATOM 371 N LEU A 24 1.027 2.619 -0.017 1.00 0.00 N ATOM 372 CA LEU A 24 1.702 2.284 -1.261 1.00 0.00 C ATOM 373 C LEU A 24 2.706 3.369 -1.609 1.00 0.00 C ATOM 374 O LEU A 24 3.807 3.085 -2.067 1.00 0.00 O ATOM 375 CB LEU A 24 0.690 2.125 -2.398 1.00 0.00 C ATOM 376 CG LEU A 24 1.275 1.641 -3.725 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.859 0.245 -3.576 1.00 0.00 C ATOM 378 CD2 LEU A 24 0.216 1.669 -4.813 1.00 0.00 C ATOM 0 H LEU A 24 0.023 2.769 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 24 2.225 1.337 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.081 1.423 -2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.199 3.084 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 24 2.081 2.316 -4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.270 -0.081 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.650 0.260 -2.826 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.076 -0.446 -3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.649 1.322 -5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.612 1.018 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.150 2.688 -4.938 1.00 0.00 H new ATOM 390 N ALA A 25 2.316 4.611 -1.363 1.00 0.00 N ATOM 391 CA ALA A 25 3.201 5.744 -1.559 1.00 0.00 C ATOM 392 C ALA A 25 4.434 5.617 -0.676 1.00 0.00 C ATOM 393 O ALA A 25 5.554 5.888 -1.109 1.00 0.00 O ATOM 394 CB ALA A 25 2.464 7.035 -1.255 1.00 0.00 C ATOM 0 H ALA A 25 1.386 4.858 -1.025 1.00 0.00 H new ATOM 0 HA ALA A 25 3.525 5.759 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.135 7.881 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.606 7.130 -1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.120 7.023 -0.221 1.00 0.00 H new ATOM 400 N ALA A 26 4.219 5.184 0.561 1.00 0.00 N ATOM 401 CA ALA A 26 5.311 4.970 1.495 1.00 0.00 C ATOM 402 C ALA A 26 6.179 3.811 1.036 1.00 0.00 C ATOM 403 O ALA A 26 7.407 3.870 1.110 1.00 0.00 O ATOM 404 CB ALA A 26 4.773 4.709 2.891 1.00 0.00 C ATOM 0 H ALA A 26 3.295 4.975 0.938 1.00 0.00 H new ATOM 0 HA ALA A 26 5.923 5.872 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.605 4.551 3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.188 5.567 3.222 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.140 3.822 2.877 1.00 0.00 H new ATOM 410 N TYR A 27 5.528 2.764 0.548 1.00 0.00 N ATOM 411 CA TYR A 27 6.228 1.603 0.039 1.00 0.00 C ATOM 412 C TYR A 27 7.070 1.967 -1.176 1.00 0.00 C ATOM 413 O TYR A 27 8.246 1.626 -1.239 1.00 0.00 O ATOM 414 CB TYR A 27 5.244 0.485 -0.315 1.00 0.00 C ATOM 415 CG TYR A 27 5.897 -0.680 -1.018 1.00 0.00 C ATOM 416 CD1 TYR A 27 5.797 -0.826 -2.393 1.00 0.00 C ATOM 417 CD2 TYR A 27 6.630 -1.618 -0.308 1.00 0.00 C ATOM 418 CE1 TYR A 27 6.414 -1.876 -3.044 1.00 0.00 C ATOM 419 CE2 TYR A 27 7.248 -2.674 -0.949 1.00 0.00 C ATOM 420 CZ TYR A 27 7.138 -2.800 -2.318 1.00 0.00 C ATOM 421 OH TYR A 27 7.761 -3.845 -2.965 1.00 0.00 O ATOM 0 H TYR A 27 4.511 2.699 0.496 1.00 0.00 H new ATOM 0 HA TYR A 27 6.892 1.243 0.825 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.765 0.129 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.457 0.890 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.228 -0.107 -2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.719 -1.522 0.764 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.330 -1.974 -4.116 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.814 -3.397 -0.381 1.00 0.00 H new ATOM 0 HH TYR A 27 8.229 -4.403 -2.309 1.00 0.00 H new ATOM 431 N GLU A 28 6.468 2.670 -2.132 1.00 0.00 N ATOM 432 CA GLU A 28 7.177 3.064 -3.345 1.00 0.00 C ATOM 433 C GLU A 28 8.338 4.001 -3.018 1.00 0.00 C ATOM 434 O GLU A 28 9.347 4.028 -3.726 1.00 0.00 O ATOM 435 CB GLU A 28 6.228 3.725 -4.353 1.00 0.00 C ATOM 436 CG GLU A 28 5.167 2.779 -4.908 1.00 0.00 C ATOM 437 CD GLU A 28 4.376 3.393 -6.045 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.407 4.133 -5.780 1.00 0.00 O ATOM 439 OE2 GLU A 28 4.717 3.132 -7.217 1.00 0.00 O ATOM 0 H GLU A 28 5.496 2.977 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 28 7.580 2.159 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.734 4.570 -3.873 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.813 4.126 -5.181 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.647 1.865 -5.257 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.484 2.495 -4.107 1.00 0.00 H new ATOM 446 N LYS A 29 8.193 4.765 -1.939 1.00 0.00 N ATOM 447 CA LYS A 29 9.270 5.619 -1.461 1.00 0.00 C ATOM 448 C LYS A 29 10.447 4.770 -0.995 1.00 0.00 C ATOM 449 O LYS A 29 11.592 4.995 -1.391 1.00 0.00 O ATOM 450 CB LYS A 29 8.782 6.513 -0.314 1.00 0.00 C ATOM 451 CG LYS A 29 9.880 7.383 0.287 1.00 0.00 C ATOM 452 CD LYS A 29 9.362 8.285 1.401 1.00 0.00 C ATOM 453 CE LYS A 29 8.351 9.298 0.885 1.00 0.00 C ATOM 454 NZ LYS A 29 8.946 10.215 -0.123 1.00 0.00 N ATOM 0 H LYS A 29 7.340 4.809 -1.381 1.00 0.00 H new ATOM 0 HA LYS A 29 9.595 6.256 -2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.980 7.154 -0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.356 5.886 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.672 6.745 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.324 7.997 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.901 7.675 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.199 8.809 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.505 8.772 0.442 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.963 9.880 1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.303 11.017 -0.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.860 10.569 0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.092 9.702 -1.016 1.00 0.00 H new ATOM 468 N GLU A 30 10.158 3.791 -0.148 1.00 0.00 N ATOM 469 CA GLU A 30 11.183 2.888 0.356 1.00 0.00 C ATOM 470 C GLU A 30 11.725 2.001 -0.761 1.00 0.00 C ATOM 471 O GLU A 30 12.892 1.611 -0.749 1.00 0.00 O ATOM 472 CB GLU A 30 10.633 2.034 1.495 1.00 0.00 C ATOM 473 CG GLU A 30 10.134 2.850 2.672 1.00 0.00 C ATOM 474 CD GLU A 30 11.183 3.803 3.203 1.00 0.00 C ATOM 475 OE1 GLU A 30 11.127 5.001 2.863 1.00 0.00 O ATOM 476 OE2 GLU A 30 12.072 3.358 3.959 1.00 0.00 O ATOM 0 H GLU A 30 9.220 3.602 0.205 1.00 0.00 H new ATOM 0 HA GLU A 30 12.005 3.492 0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.817 1.419 1.117 1.00 0.00 H new ATOM 0 HB3 GLU A 30 11.412 1.354 1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.253 3.416 2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.822 2.177 3.470 1.00 0.00 H new ATOM 483 N LEU A 31 10.863 1.700 -1.722 1.00 0.00 N ATOM 484 CA LEU A 31 11.229 0.892 -2.880 1.00 0.00 C ATOM 485 C LEU A 31 12.310 1.587 -3.693 1.00 0.00 C ATOM 486 O LEU A 31 13.239 0.948 -4.190 1.00 0.00 O ATOM 487 CB LEU A 31 9.995 0.651 -3.755 1.00 0.00 C ATOM 488 CG LEU A 31 10.216 -0.252 -4.964 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.567 -1.656 -4.514 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.979 -0.263 -5.843 1.00 0.00 C ATOM 0 H LEU A 31 9.891 2.008 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 31 11.616 -0.065 -2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.211 0.215 -3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.625 1.615 -4.105 1.00 0.00 H new ATOM 0 HG LEU A 31 11.049 0.139 -5.548 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.722 -2.290 -5.387 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.479 -1.630 -3.918 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.752 -2.060 -3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.149 -0.911 -6.703 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.129 -0.635 -5.271 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.769 0.749 -6.188 1.00 0.00 H new ATOM 502 N ALA A 32 12.182 2.902 -3.815 1.00 0.00 N ATOM 503 CA ALA A 32 13.156 3.711 -4.528 1.00 0.00 C ATOM 504 C ALA A 32 14.523 3.643 -3.858 1.00 0.00 C ATOM 505 O ALA A 32 15.556 3.678 -4.525 1.00 0.00 O ATOM 506 CB ALA A 32 12.675 5.149 -4.607 1.00 0.00 C ATOM 0 H ALA A 32 11.404 3.433 -3.424 1.00 0.00 H new ATOM 0 HA ALA A 32 13.259 3.314 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 32 13.410 5.750 -5.143 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.722 5.185 -5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 32 12.547 5.546 -3.600 1.00 0.00 H new ATOM 512 N ALA A 33 14.520 3.533 -2.536 1.00 0.00 N ATOM 513 CA ALA A 33 15.754 3.457 -1.768 1.00 0.00 C ATOM 514 C ALA A 33 16.322 2.041 -1.775 1.00 0.00 C ATOM 515 O ALA A 33 17.477 1.822 -1.413 1.00 0.00 O ATOM 516 CB ALA A 33 15.509 3.920 -0.344 1.00 0.00 C ATOM 0 H ALA A 33 13.671 3.494 -1.971 1.00 0.00 H new ATOM 0 HA ALA A 33 16.487 4.114 -2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 33 16.438 3.860 0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 33 15.155 4.951 -0.352 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.758 3.282 0.122 1.00 0.00 H new ATOM 522 N TYR A 34 15.501 1.082 -2.179 1.00 0.00 N ATOM 523 CA TYR A 34 15.922 -0.308 -2.237 1.00 0.00 C ATOM 524 C TYR A 34 16.493 -0.632 -3.614 1.00 0.00 C ATOM 525 O TYR A 34 17.425 -1.426 -3.748 1.00 0.00 O ATOM 526 CB TYR A 34 14.738 -1.227 -1.919 1.00 0.00 C ATOM 527 CG TYR A 34 15.117 -2.680 -1.749 1.00 0.00 C ATOM 528 CD1 TYR A 34 14.608 -3.657 -2.594 1.00 0.00 C ATOM 529 CD2 TYR A 34 15.980 -3.072 -0.737 1.00 0.00 C ATOM 530 CE1 TYR A 34 14.952 -4.986 -2.434 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.330 -4.399 -0.571 1.00 0.00 C ATOM 532 CZ TYR A 34 15.812 -5.351 -1.421 1.00 0.00 C ATOM 533 OH TYR A 34 16.156 -6.674 -1.256 1.00 0.00 O ATOM 0 H TYR A 34 14.537 1.243 -2.472 1.00 0.00 H new ATOM 0 HA TYR A 34 16.702 -0.471 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.256 -0.879 -1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 34 14.002 -1.145 -2.719 1.00 0.00 H new ATOM 0 HD1 TYR A 34 13.933 -3.374 -3.388 1.00 0.00 H new ATOM 0 HD2 TYR A 34 16.386 -2.328 -0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 34 14.549 -5.735 -3.100 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.006 -4.688 0.221 1.00 0.00 H new ATOM 0 HH TYR A 34 16.771 -6.760 -0.498 1.00 0.00 H new HETATM 543 N NH2 A 35 15.941 -0.002 -4.639 1.00 0.00 N TER 546 NH2 A 35