USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 hydrogens (4 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 12 SEP H2 : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Set 1.1: A 1 GLU N :NH3+ -167:sc= -0.042 (180deg=-0.247) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0 K(o=-0.042,f=-2.8) USER MOD Single : A 2 HIS : no HD1:sc=-0.00585 X(o=-0.0059,f=-0.0059) USER MOD Single : A 3 LYS NZ :NH3+ -164:sc= -0.0322 (180deg=-0.293) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0139 USER MOD Single : A 15 SER OG : rot 18:sc= 1.53 USER MOD Single : A 19 ASN : amide:sc= -5.09! K(o=-5.1!,f=-0.061) USER MOD Single : A 20 ASN : amide:sc= -0.887 K(o=-0.89,f=-0.063) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0785 K(o=-0.078,f=-0.78) USER MOD Single : A 28 LYS NZ :NH3+ -122:sc= 0.477 (180deg=-2.26!) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0139 (180deg=-0.227) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.107 -2.461 6.499 1.00 15.27 N ATOM 2 CA GLU A 1 13.238 -2.907 5.379 1.00 14.98 C ATOM 3 C GLU A 1 11.814 -2.393 5.560 1.00 13.99 C ATOM 4 O GLU A 1 11.088 -2.191 4.587 1.00 13.83 O ATOM 5 CB GLU A 1 13.234 -4.437 5.292 1.00 15.53 C ATOM 6 CG GLU A 1 12.527 -4.979 4.060 1.00 16.05 C ATOM 7 CD GLU A 1 13.213 -4.576 2.770 1.00 16.72 C ATOM 8 OE1 GLU A 1 14.112 -5.318 2.319 1.00 16.78 O ATOM 9 OE2 GLU A 1 12.853 -3.520 2.211 1.00 17.28 O ATOM 0 H1 GLU A 1 15.104 -2.628 6.253 1.00 15.27 H new ATOM 0 H2 GLU A 1 13.958 -1.446 6.671 1.00 15.27 H new ATOM 0 H3 GLU A 1 13.868 -2.996 7.358 1.00 15.27 H new ATOM 0 HA GLU A 1 13.638 -2.496 4.452 1.00 14.98 H new ATOM 0 HB2 GLU A 1 14.264 -4.795 5.295 1.00 15.53 H new ATOM 0 HB3 GLU A 1 12.753 -4.841 6.183 1.00 15.53 H new ATOM 0 HG2 GLU A 1 12.483 -6.066 4.120 1.00 16.05 H new ATOM 0 HG3 GLU A 1 11.498 -4.619 4.048 1.00 16.05 H new ATOM 18 N HIS A 2 11.423 -2.182 6.814 1.00 13.48 N ATOM 19 CA HIS A 2 10.086 -1.692 7.128 1.00 12.64 C ATOM 20 C HIS A 2 10.144 -0.578 8.170 1.00 11.78 C ATOM 21 O HIS A 2 9.234 0.246 8.263 1.00 11.80 O ATOM 22 CB HIS A 2 9.207 -2.836 7.636 1.00 12.91 C ATOM 23 CG HIS A 2 9.000 -3.928 6.631 1.00 13.37 C ATOM 24 ND1 HIS A 2 7.897 -3.989 5.804 1.00 13.89 N ATOM 25 CD2 HIS A 2 9.760 -5.005 6.323 1.00 13.58 C ATOM 26 CE1 HIS A 2 7.989 -5.058 5.031 1.00 14.38 C ATOM 27 NE2 HIS A 2 9.109 -5.689 5.327 1.00 14.21 N ATOM 0 H HIS A 2 12.014 -2.343 7.629 1.00 13.48 H new ATOM 0 HA HIS A 2 9.651 -1.287 6.214 1.00 12.64 H new ATOM 0 HB2 HIS A 2 9.660 -3.260 8.532 1.00 12.91 H new ATOM 0 HB3 HIS A 2 8.237 -2.435 7.929 1.00 12.91 H new ATOM 0 HD2 HIS A 2 10.702 -5.275 6.776 1.00 13.58 H new ATOM 0 HE1 HIS A 2 7.270 -5.362 4.285 1.00 14.38 H new ATOM 0 HE2 HIS A 2 9.438 -6.548 4.886 1.00 14.21 H new ATOM 36 N LYS A 3 11.220 -0.561 8.952 1.00 11.20 N ATOM 37 CA LYS A 3 11.398 0.449 9.990 1.00 10.50 C ATOM 38 C LYS A 3 12.204 1.635 9.468 1.00 9.62 C ATOM 39 O LYS A 3 12.410 2.619 10.179 1.00 9.65 O ATOM 40 CB LYS A 3 12.096 -0.159 11.208 1.00 10.77 C ATOM 41 CG LYS A 3 11.343 -1.328 11.829 1.00 11.31 C ATOM 42 CD LYS A 3 9.998 -0.897 12.397 1.00 11.73 C ATOM 43 CE LYS A 3 10.164 0.044 13.578 1.00 12.03 C ATOM 44 NZ LYS A 3 10.890 -0.603 14.707 1.00 12.33 N ATOM 0 H LYS A 3 11.982 -1.236 8.886 1.00 11.20 H new ATOM 0 HA LYS A 3 10.411 0.806 10.284 1.00 10.50 H new ATOM 0 HB2 LYS A 3 13.091 -0.495 10.915 1.00 10.77 H new ATOM 0 HB3 LYS A 3 12.230 0.616 11.962 1.00 10.77 H new ATOM 0 HG2 LYS A 3 11.189 -2.102 11.077 1.00 11.31 H new ATOM 0 HG3 LYS A 3 11.947 -1.770 12.621 1.00 11.31 H new ATOM 0 HD2 LYS A 3 9.415 -0.405 11.619 1.00 11.73 H new ATOM 0 HD3 LYS A 3 9.435 -1.777 12.709 1.00 11.73 H new ATOM 0 HE2 LYS A 3 10.707 0.934 13.260 1.00 12.03 H new ATOM 0 HE3 LYS A 3 9.183 0.375 13.919 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 10.750 -0.046 15.574 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 10.522 -1.565 14.850 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 11.905 -0.650 14.486 1.00 12.33 H new ATOM 58 N HIS A 4 12.661 1.534 8.224 1.00 9.05 N ATOM 59 CA HIS A 4 13.445 2.599 7.609 1.00 8.40 C ATOM 60 C HIS A 4 12.614 3.362 6.583 1.00 7.61 C ATOM 61 O HIS A 4 12.315 2.847 5.505 1.00 7.52 O ATOM 62 CB HIS A 4 14.696 2.024 6.944 1.00 8.77 C ATOM 63 CG HIS A 4 15.614 1.327 7.901 1.00 9.39 C ATOM 64 ND1 HIS A 4 15.689 -0.047 8.008 1.00 10.04 N ATOM 65 CD2 HIS A 4 16.498 1.822 8.800 1.00 9.70 C ATOM 66 CE1 HIS A 4 16.577 -0.366 8.933 1.00 10.69 C ATOM 67 NE2 HIS A 4 17.083 0.749 9.427 1.00 10.51 N ATOM 0 H HIS A 4 12.502 0.726 7.622 1.00 9.05 H new ATOM 0 HA HIS A 4 13.747 3.292 8.394 1.00 8.40 H new ATOM 0 HB2 HIS A 4 14.395 1.323 6.166 1.00 8.77 H new ATOM 0 HB3 HIS A 4 15.240 2.831 6.453 1.00 8.77 H new ATOM 0 HD2 HIS A 4 16.704 2.865 8.989 1.00 9.70 H new ATOM 0 HE1 HIS A 4 16.844 -1.368 9.234 1.00 10.69 H new ATOM 0 HE2 HIS A 4 17.794 0.805 10.157 1.00 10.51 H new ATOM 76 N SER A 5 12.240 4.591 6.927 1.00 7.34 N ATOM 77 CA SER A 5 11.442 5.426 6.037 1.00 6.91 C ATOM 78 C SER A 5 12.157 6.737 5.734 1.00 6.12 C ATOM 79 O SER A 5 12.358 7.564 6.624 1.00 6.42 O ATOM 80 CB SER A 5 10.075 5.710 6.660 1.00 7.32 C ATOM 81 OG SER A 5 9.281 6.513 5.804 1.00 7.44 O ATOM 0 H SER A 5 12.477 5.030 7.816 1.00 7.34 H new ATOM 0 HA SER A 5 11.302 4.885 5.101 1.00 6.91 H new ATOM 0 HB2 SER A 5 9.561 4.770 6.862 1.00 7.32 H new ATOM 0 HB3 SER A 5 10.206 6.213 7.618 1.00 7.32 H new ATOM 0 HG SER A 5 8.412 6.679 6.225 1.00 7.44 H new ATOM 87 N ASP A 6 12.537 6.921 4.473 1.00 5.43 N ATOM 88 CA ASP A 6 13.231 8.134 4.055 1.00 5.01 C ATOM 89 C ASP A 6 12.368 8.963 3.111 1.00 4.26 C ATOM 90 O ASP A 6 11.873 10.027 3.483 1.00 4.66 O ATOM 91 CB ASP A 6 14.556 7.781 3.376 1.00 5.54 C ATOM 92 CG ASP A 6 15.286 9.008 2.865 1.00 5.91 C ATOM 93 OD1 ASP A 6 16.030 9.627 3.654 1.00 6.08 O ATOM 94 OD2 ASP A 6 15.116 9.348 1.676 1.00 6.35 O ATOM 0 H ASP A 6 12.376 6.247 3.725 1.00 5.43 H new ATOM 0 HA ASP A 6 13.433 8.729 4.946 1.00 5.01 H new ATOM 0 HB2 ASP A 6 15.194 7.250 4.083 1.00 5.54 H new ATOM 0 HB3 ASP A 6 14.366 7.102 2.545 1.00 5.54 H new ATOM 99 N GLU A 7 12.189 8.468 1.888 1.00 3.45 N ATOM 100 CA GLU A 7 11.389 9.167 0.888 1.00 3.22 C ATOM 101 C GLU A 7 11.191 8.271 -0.320 1.00 2.97 C ATOM 102 O GLU A 7 12.125 8.046 -1.090 1.00 3.71 O ATOM 103 CB GLU A 7 12.070 10.474 0.470 1.00 3.63 C ATOM 104 CG GLU A 7 11.385 11.176 -0.692 1.00 4.33 C ATOM 105 CD GLU A 7 12.045 12.493 -1.051 1.00 5.14 C ATOM 106 OE1 GLU A 7 13.210 12.470 -1.499 1.00 5.70 O ATOM 107 OE2 GLU A 7 11.398 13.548 -0.881 1.00 5.53 O ATOM 0 H GLU A 7 12.588 7.586 1.567 1.00 3.45 H new ATOM 0 HA GLU A 7 10.418 9.411 1.320 1.00 3.22 H new ATOM 0 HB2 GLU A 7 12.097 11.149 1.326 1.00 3.63 H new ATOM 0 HB3 GLU A 7 13.104 10.263 0.197 1.00 3.63 H new ATOM 0 HG2 GLU A 7 11.393 10.521 -1.563 1.00 4.33 H new ATOM 0 HG3 GLU A 7 10.340 11.355 -0.438 1.00 4.33 H new ATOM 114 N SER A 8 9.976 7.752 -0.479 1.00 2.36 N ATOM 115 CA SER A 8 9.684 6.852 -1.579 1.00 2.62 C ATOM 116 C SER A 8 10.549 5.614 -1.427 1.00 2.63 C ATOM 117 O SER A 8 10.695 4.819 -2.357 1.00 3.28 O ATOM 118 CB SER A 8 9.943 7.529 -2.929 1.00 2.95 C ATOM 119 OG SER A 8 9.137 8.684 -3.082 1.00 3.33 O ATOM 0 H SER A 8 9.186 7.941 0.138 1.00 2.36 H new ATOM 0 HA SER A 8 8.630 6.576 -1.553 1.00 2.62 H new ATOM 0 HB2 SER A 8 10.995 7.803 -3.006 1.00 2.95 H new ATOM 0 HB3 SER A 8 9.736 6.827 -3.737 1.00 2.95 H new ATOM 0 HG SER A 8 9.322 9.099 -3.950 1.00 3.33 H new ATOM 125 N THR A 9 11.123 5.469 -0.230 1.00 2.59 N ATOM 126 CA THR A 9 11.979 4.339 0.088 1.00 3.39 C ATOM 127 C THR A 9 11.300 3.041 -0.328 1.00 3.10 C ATOM 128 O THR A 9 11.953 2.053 -0.665 1.00 3.89 O ATOM 129 CB THR A 9 12.301 4.278 1.592 1.00 4.51 C ATOM 130 OG1 THR A 9 13.153 3.159 1.866 1.00 5.10 O ATOM 131 CG2 THR A 9 11.028 4.165 2.418 1.00 5.26 C ATOM 0 H THR A 9 11.004 6.131 0.537 1.00 2.59 H new ATOM 0 HA THR A 9 12.912 4.468 -0.460 1.00 3.39 H new ATOM 0 HB THR A 9 12.812 5.201 1.867 1.00 4.51 H new ATOM 0 HG1 THR A 9 13.354 3.128 2.825 1.00 5.10 H new ATOM 0 HG21 THR A 9 11.284 4.124 3.477 1.00 5.26 H new ATOM 0 HG22 THR A 9 10.395 5.032 2.231 1.00 5.26 H new ATOM 0 HG23 THR A 9 10.492 3.258 2.138 1.00 5.26 H new ATOM 139 N SER A 10 9.973 3.071 -0.295 1.00 2.28 N ATOM 140 CA SER A 10 9.155 1.929 -0.668 1.00 2.28 C ATOM 141 C SER A 10 7.767 2.393 -1.092 1.00 1.71 C ATOM 142 O SER A 10 6.928 1.587 -1.493 1.00 2.23 O ATOM 143 CB SER A 10 9.041 0.949 0.500 1.00 2.92 C ATOM 144 OG SER A 10 10.299 0.375 0.811 1.00 3.45 O ATOM 0 H SER A 10 9.436 3.889 -0.008 1.00 2.28 H new ATOM 0 HA SER A 10 9.632 1.422 -1.506 1.00 2.28 H new ATOM 0 HB2 SER A 10 8.648 1.466 1.375 1.00 2.92 H new ATOM 0 HB3 SER A 10 8.331 0.161 0.249 1.00 2.92 H new ATOM 0 HG SER A 10 10.198 -0.246 1.562 1.00 3.45 H new ATOM 150 N GLU A 11 7.532 3.705 -0.995 1.00 1.42 N ATOM 151 CA GLU A 11 6.244 4.284 -1.365 1.00 2.28 C ATOM 152 C GLU A 11 5.121 3.699 -0.514 1.00 2.62 C ATOM 153 O GLU A 11 5.372 2.982 0.456 1.00 3.53 O ATOM 154 CB GLU A 11 5.954 4.047 -2.849 1.00 3.16 C ATOM 155 CG GLU A 11 6.997 4.649 -3.777 1.00 4.08 C ATOM 156 CD GLU A 11 6.652 4.455 -5.241 1.00 4.88 C ATOM 157 OE1 GLU A 11 7.060 3.423 -5.815 1.00 5.55 O ATOM 158 OE2 GLU A 11 5.972 5.333 -5.813 1.00 5.13 O ATOM 0 H GLU A 11 8.218 4.383 -0.663 1.00 1.42 H new ATOM 0 HA GLU A 11 6.294 5.358 -1.183 1.00 2.28 H new ATOM 0 HB2 GLU A 11 5.893 2.974 -3.032 1.00 3.16 H new ATOM 0 HB3 GLU A 11 4.978 4.468 -3.092 1.00 3.16 H new ATOM 0 HG2 GLU A 11 7.093 5.714 -3.568 1.00 4.08 H new ATOM 0 HG3 GLU A 11 7.967 4.195 -3.572 1.00 4.08 H new HETATM 165 N SEP A 12 3.883 4.010 -0.883 1.00 2.45 N HETATM 166 CA SEP A 12 2.721 3.516 -0.154 1.00 3.26 C HETATM 167 CB SEP A 12 1.621 4.579 -0.130 1.00 4.22 C HETATM 168 OG SEP A 12 0.515 4.156 0.647 1.00 4.96 O HETATM 169 C SEP A 12 2.191 2.229 -0.782 1.00 3.29 C HETATM 170 O SEP A 12 0.991 1.958 -0.746 1.00 4.19 O HETATM 171 P SEP A 12 0.613 4.821 2.110 1.00 5.87 P HETATM 172 O1P SEP A 12 -0.524 4.181 3.054 1.00 6.41 O HETATM 173 O2P SEP A 12 1.995 4.369 2.801 1.00 6.24 O HETATM 174 O3P SEP A 12 0.755 6.417 1.951 1.00 6.47 O HETATM 0 HB3 SEP A 12 2.019 5.509 0.276 1.00 4.22 H new HETATM 0 HB2 SEP A 12 1.294 4.790 -1.148 1.00 4.22 H new HETATM 0 HA SEP A 12 3.028 3.298 0.869 1.00 3.26 H new HETATM 0 H SEP A 12 3.872 4.947 -1.286 1.00 2.45 H new ATOM 179 N PHE A 13 3.096 1.433 -1.348 1.00 2.48 N ATOM 180 CA PHE A 13 2.718 0.176 -1.986 1.00 2.60 C ATOM 181 C PHE A 13 3.952 -0.640 -2.353 1.00 2.06 C ATOM 182 O PHE A 13 5.049 -0.097 -2.492 1.00 2.38 O ATOM 183 CB PHE A 13 1.877 0.442 -3.238 1.00 3.45 C ATOM 184 CG PHE A 13 2.608 1.199 -4.310 1.00 4.04 C ATOM 185 CD1 PHE A 13 2.693 2.582 -4.264 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.213 0.530 -5.361 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.365 3.282 -5.247 1.00 5.49 C ATOM 188 CE2 PHE A 13 3.888 1.225 -6.347 1.00 5.33 C ATOM 189 CZ PHE A 13 3.953 2.599 -6.301 1.00 5.79 C ATOM 0 H PHE A 13 4.095 1.637 -1.377 1.00 2.48 H new ATOM 0 HA PHE A 13 2.123 -0.396 -1.274 1.00 2.60 H new ATOM 0 HB2 PHE A 13 1.538 -0.510 -3.646 1.00 3.45 H new ATOM 0 HB3 PHE A 13 0.986 1.002 -2.954 1.00 3.45 H new ATOM 0 HD1 PHE A 13 2.228 3.118 -3.450 1.00 4.66 H new ATOM 0 HD2 PHE A 13 3.157 -0.547 -5.411 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.432 4.359 -5.195 1.00 5.49 H new ATOM 0 HE2 PHE A 13 4.365 0.689 -7.154 1.00 5.33 H new ATOM 0 HZ PHE A 13 4.460 3.144 -7.083 1.00 5.79 H new ATOM 199 N GLU A 14 3.766 -1.946 -2.510 1.00 2.04 N ATOM 200 CA GLU A 14 4.860 -2.836 -2.862 1.00 2.10 C ATOM 201 C GLU A 14 4.327 -4.157 -3.408 1.00 2.18 C ATOM 202 O GLU A 14 4.919 -4.747 -4.311 1.00 2.76 O ATOM 203 CB GLU A 14 5.749 -3.088 -1.643 1.00 2.40 C ATOM 204 CG GLU A 14 6.925 -4.001 -1.933 1.00 3.05 C ATOM 205 CD GLU A 14 7.804 -4.223 -0.719 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.477 -5.110 0.098 1.00 3.89 O ATOM 207 OE2 GLU A 14 8.820 -3.509 -0.582 1.00 4.14 O ATOM 0 H GLU A 14 2.865 -2.410 -2.398 1.00 2.04 H new ATOM 0 HA GLU A 14 5.455 -2.358 -3.640 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.122 -2.134 -1.272 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.146 -3.526 -0.847 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.555 -4.962 -2.289 1.00 3.05 H new ATOM 0 HG3 GLU A 14 7.524 -3.572 -2.737 1.00 3.05 H new ATOM 214 N SER A 15 3.205 -4.609 -2.846 1.00 2.07 N ATOM 215 CA SER A 15 2.568 -5.858 -3.261 1.00 2.41 C ATOM 216 C SER A 15 3.555 -7.023 -3.268 1.00 1.74 C ATOM 217 O SER A 15 4.339 -7.185 -4.202 1.00 1.50 O ATOM 218 CB SER A 15 1.924 -5.705 -4.642 1.00 3.26 C ATOM 219 OG SER A 15 2.892 -5.419 -5.636 1.00 3.94 O ATOM 0 H SER A 15 2.715 -4.123 -2.095 1.00 2.07 H new ATOM 0 HA SER A 15 1.791 -6.082 -2.530 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.394 -6.622 -4.901 1.00 3.26 H new ATOM 0 HB3 SER A 15 1.183 -4.906 -4.613 1.00 3.26 H new ATOM 0 HG SER A 15 3.783 -5.650 -5.301 1.00 3.94 H new ATOM 225 N ILE A 16 3.502 -7.837 -2.218 1.00 1.74 N ATOM 226 CA ILE A 16 4.382 -8.993 -2.100 1.00 1.55 C ATOM 227 C ILE A 16 3.710 -10.232 -2.682 1.00 1.46 C ATOM 228 O ILE A 16 4.376 -11.157 -3.147 1.00 1.88 O ATOM 229 CB ILE A 16 4.764 -9.272 -0.630 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.358 -8.023 0.026 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.747 -10.431 -0.545 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.319 -7.059 0.562 1.00 2.80 C ATOM 0 H ILE A 16 2.858 -7.717 -1.436 1.00 1.74 H new ATOM 0 HA ILE A 16 5.290 -8.765 -2.658 1.00 1.55 H new ATOM 0 HB ILE A 16 3.857 -9.543 -0.091 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.011 -8.329 0.843 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.981 -7.503 -0.702 1.00 2.50 H new ATOM 0 HG21 ILE A 16 6.005 -10.613 0.498 1.00 2.50 H new ATOM 0 HG22 ILE A 16 5.291 -11.326 -0.968 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.650 -10.184 -1.104 1.00 2.50 H new ATOM 0 HD11 ILE A 16 4.817 -6.200 1.011 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.680 -6.722 -0.254 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.711 -7.561 1.315 1.00 2.80 H new ATOM 244 N ALA A 17 2.381 -10.234 -2.652 1.00 1.37 N ATOM 245 CA ALA A 17 1.599 -11.349 -3.171 1.00 1.86 C ATOM 246 C ALA A 17 0.243 -10.862 -3.689 1.00 1.46 C ATOM 247 O ALA A 17 0.179 -10.161 -4.700 1.00 1.81 O ATOM 248 CB ALA A 17 1.425 -12.411 -2.095 1.00 2.89 C ATOM 0 H ALA A 17 1.821 -9.471 -2.271 1.00 1.37 H new ATOM 0 HA ALA A 17 2.135 -11.794 -4.009 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.839 -13.240 -2.493 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.403 -12.776 -1.782 1.00 2.89 H new ATOM 0 HB3 ALA A 17 0.907 -11.980 -1.238 1.00 2.89 H new ATOM 254 N ASP A 18 -0.836 -11.230 -2.991 1.00 1.71 N ATOM 255 CA ASP A 18 -2.186 -10.826 -3.384 1.00 1.87 C ATOM 256 C ASP A 18 -3.225 -11.407 -2.429 1.00 1.91 C ATOM 257 O ASP A 18 -4.364 -11.662 -2.819 1.00 2.38 O ATOM 258 CB ASP A 18 -2.491 -11.277 -4.816 1.00 2.38 C ATOM 259 CG ASP A 18 -2.342 -12.774 -4.997 1.00 3.21 C ATOM 260 OD1 ASP A 18 -3.318 -13.504 -4.723 1.00 3.80 O ATOM 261 OD2 ASP A 18 -1.251 -13.216 -5.414 1.00 3.72 O ATOM 0 H ASP A 18 -0.799 -11.807 -2.151 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.235 -9.738 -3.338 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.507 -10.982 -5.078 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.822 -10.762 -5.506 1.00 2.38 H new ATOM 266 N ASN A 19 -2.829 -11.607 -1.174 1.00 1.61 N ATOM 267 CA ASN A 19 -3.732 -12.163 -0.170 1.00 1.80 C ATOM 268 C ASN A 19 -3.722 -11.338 1.115 1.00 1.58 C ATOM 269 O ASN A 19 -4.571 -11.528 1.987 1.00 1.87 O ATOM 270 CB ASN A 19 -3.357 -13.617 0.133 1.00 2.11 C ATOM 271 CG ASN A 19 -1.858 -13.834 0.247 1.00 1.90 C ATOM 272 OD1 ASN A 19 -1.350 -14.904 -0.088 1.00 2.18 O ATOM 273 ND2 ASN A 19 -1.139 -12.823 0.725 1.00 2.02 N ATOM 0 H ASN A 19 -1.893 -11.393 -0.829 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.742 -12.130 -0.579 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.834 -13.923 1.064 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -3.752 -14.260 -0.654 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.128 -12.918 0.825 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -1.598 -11.952 0.992 1.00 2.02 H new ATOM 280 N ASN A 20 -2.764 -10.423 1.231 1.00 1.29 N ATOM 281 CA ASN A 20 -2.659 -9.578 2.414 1.00 1.36 C ATOM 282 C ASN A 20 -1.987 -8.247 2.082 1.00 1.25 C ATOM 283 O ASN A 20 -2.407 -7.195 2.559 1.00 1.53 O ATOM 284 CB ASN A 20 -1.875 -10.297 3.510 1.00 1.61 C ATOM 285 CG ASN A 20 -1.816 -9.495 4.794 1.00 1.93 C ATOM 286 OD1 ASN A 20 -2.638 -9.676 5.691 1.00 2.53 O ATOM 287 ND2 ASN A 20 -0.845 -8.595 4.883 1.00 2.02 N ATOM 0 H ASN A 20 -2.052 -10.249 0.522 1.00 1.29 H new ATOM 0 HA ASN A 20 -3.668 -9.373 2.771 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -2.336 -11.264 3.709 1.00 1.61 H new ATOM 0 HB3 ASN A 20 -0.862 -10.493 3.160 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.758 -8.019 5.721 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -0.185 -8.479 4.114 1.00 2.02 H new ATOM 294 N ASP A 21 -0.935 -8.308 1.270 1.00 1.13 N ATOM 295 CA ASP A 21 -0.208 -7.109 0.865 1.00 1.25 C ATOM 296 C ASP A 21 -1.153 -6.103 0.227 1.00 1.18 C ATOM 297 O ASP A 21 -1.023 -4.897 0.427 1.00 1.35 O ATOM 298 CB ASP A 21 0.904 -7.473 -0.115 1.00 1.55 C ATOM 299 CG ASP A 21 0.391 -8.288 -1.283 1.00 2.32 C ATOM 300 OD1 ASP A 21 0.134 -9.496 -1.099 1.00 2.65 O ATOM 301 OD2 ASP A 21 0.246 -7.717 -2.385 1.00 2.98 O ATOM 0 H ASP A 21 -0.567 -9.175 0.880 1.00 1.13 H new ATOM 0 HA ASP A 21 0.235 -6.658 1.753 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.371 -6.561 -0.487 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.677 -8.036 0.408 1.00 1.55 H new ATOM 306 N ASP A 22 -2.109 -6.612 -0.542 1.00 1.15 N ATOM 307 CA ASP A 22 -3.088 -5.764 -1.203 1.00 1.37 C ATOM 308 C ASP A 22 -4.160 -5.319 -0.215 1.00 1.28 C ATOM 309 O ASP A 22 -5.257 -4.926 -0.610 1.00 1.60 O ATOM 310 CB ASP A 22 -3.727 -6.517 -2.370 1.00 1.75 C ATOM 311 CG ASP A 22 -2.837 -6.550 -3.596 1.00 2.48 C ATOM 312 OD1 ASP A 22 -2.938 -5.625 -4.429 1.00 3.05 O ATOM 313 OD2 ASP A 22 -2.036 -7.501 -3.724 1.00 2.91 O ATOM 0 H ASP A 22 -2.225 -7.609 -0.722 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.582 -4.878 -1.587 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -3.951 -7.538 -2.060 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.676 -6.046 -2.626 1.00 1.75 H new ATOM 318 N SER A 23 -3.832 -5.383 1.075 1.00 1.06 N ATOM 319 CA SER A 23 -4.768 -4.991 2.120 1.00 1.28 C ATOM 320 C SER A 23 -4.125 -4.024 3.111 1.00 1.19 C ATOM 321 O SER A 23 -4.733 -3.023 3.489 1.00 1.48 O ATOM 322 CB SER A 23 -5.280 -6.227 2.863 1.00 1.69 C ATOM 323 OG SER A 23 -6.287 -5.880 3.796 1.00 1.83 O ATOM 0 H SER A 23 -2.926 -5.702 1.418 1.00 1.06 H new ATOM 0 HA SER A 23 -5.605 -4.482 1.641 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.676 -6.947 2.147 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.453 -6.713 3.380 1.00 1.69 H new ATOM 0 HG SER A 23 -6.599 -6.687 4.256 1.00 1.83 H new ATOM 329 N TYR A 24 -2.896 -4.322 3.534 1.00 1.12 N ATOM 330 CA TYR A 24 -2.202 -3.468 4.491 1.00 1.37 C ATOM 331 C TYR A 24 -1.210 -2.531 3.799 1.00 1.32 C ATOM 332 O TYR A 24 -0.420 -1.854 4.458 1.00 1.59 O ATOM 333 CB TYR A 24 -1.496 -4.324 5.550 1.00 1.87 C ATOM 334 CG TYR A 24 -0.094 -4.767 5.182 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.112 -5.742 4.213 1.00 2.33 C ATOM 336 CD2 TYR A 24 1.018 -4.203 5.791 1.00 2.07 C ATOM 337 CE1 TYR A 24 1.387 -6.144 3.865 1.00 2.56 C ATOM 338 CE2 TYR A 24 2.297 -4.599 5.445 1.00 2.53 C ATOM 339 CZ TYR A 24 2.480 -5.595 4.533 1.00 2.61 C ATOM 340 OH TYR A 24 3.748 -5.965 4.138 1.00 3.15 O ATOM 0 H TYR A 24 -2.367 -5.140 3.231 1.00 1.12 H new ATOM 0 HA TYR A 24 -2.947 -2.843 4.983 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.450 -3.759 6.481 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -2.102 -5.209 5.744 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.739 -6.193 3.724 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.883 -3.443 6.547 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.535 -6.875 3.084 1.00 2.56 H new ATOM 0 HE2 TYR A 24 3.152 -4.119 5.898 1.00 2.53 H new ATOM 0 HH TYR A 24 4.411 -5.503 4.692 1.00 3.15 H new ATOM 350 N PHE A 25 -1.264 -2.488 2.470 1.00 1.15 N ATOM 351 CA PHE A 25 -0.373 -1.625 1.697 1.00 1.31 C ATOM 352 C PHE A 25 -1.155 -0.800 0.679 1.00 1.30 C ATOM 353 O PHE A 25 -1.002 0.420 0.605 1.00 1.54 O ATOM 354 CB PHE A 25 0.693 -2.457 0.982 1.00 1.50 C ATOM 355 CG PHE A 25 2.089 -2.200 1.475 1.00 2.50 C ATOM 356 CD1 PHE A 25 2.681 -0.959 1.305 1.00 3.02 C ATOM 357 CD2 PHE A 25 2.808 -3.201 2.108 1.00 3.40 C ATOM 358 CE1 PHE A 25 3.966 -0.721 1.757 1.00 4.06 C ATOM 359 CE2 PHE A 25 4.093 -2.968 2.562 1.00 4.43 C ATOM 360 CZ PHE A 25 4.672 -1.727 2.386 1.00 4.66 C ATOM 0 H PHE A 25 -1.913 -3.038 1.907 1.00 1.15 H new ATOM 0 HA PHE A 25 0.115 -0.943 2.393 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.461 -3.515 1.108 1.00 1.50 H new ATOM 0 HB3 PHE A 25 0.650 -2.246 -0.087 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.133 -0.169 0.814 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.360 -4.174 2.248 1.00 3.40 H new ATOM 0 HE1 PHE A 25 4.417 0.251 1.618 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.643 -3.756 3.054 1.00 4.43 H new ATOM 0 HZ PHE A 25 5.676 -1.543 2.740 1.00 4.66 H new ATOM 370 N GLN A 26 -1.993 -1.471 -0.104 1.00 1.20 N ATOM 371 CA GLN A 26 -2.796 -0.800 -1.122 1.00 1.44 C ATOM 372 C GLN A 26 -4.245 -0.645 -0.667 1.00 1.38 C ATOM 373 O GLN A 26 -4.958 0.249 -1.125 1.00 1.69 O ATOM 374 CB GLN A 26 -2.738 -1.580 -2.436 1.00 1.78 C ATOM 375 CG GLN A 26 -1.346 -1.638 -3.044 1.00 2.32 C ATOM 376 CD GLN A 26 -1.295 -2.472 -4.309 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.059 -3.679 -4.261 1.00 2.84 O ATOM 378 NE2 GLN A 26 -1.517 -1.831 -5.450 1.00 3.30 N ATOM 0 H GLN A 26 -2.134 -2.480 -0.054 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.382 0.196 -1.278 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.093 -2.596 -2.263 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.420 -1.122 -3.152 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -1.009 -0.626 -3.267 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -0.651 -2.051 -2.313 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -1.709 -0.829 -5.443 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -1.496 -2.340 -6.334 1.00 3.30 H new ATOM 387 N ARG A 27 -4.672 -1.523 0.237 1.00 1.20 N ATOM 388 CA ARG A 27 -6.035 -1.491 0.764 1.00 1.45 C ATOM 389 C ARG A 27 -7.066 -1.635 -0.352 1.00 1.35 C ATOM 390 O ARG A 27 -7.706 -0.662 -0.752 1.00 1.64 O ATOM 391 CB ARG A 27 -6.281 -0.194 1.540 1.00 2.15 C ATOM 392 CG ARG A 27 -5.372 -0.025 2.745 1.00 3.08 C ATOM 393 CD ARG A 27 -5.674 1.261 3.498 1.00 3.84 C ATOM 394 NE ARG A 27 -4.867 1.388 4.707 1.00 4.47 N ATOM 395 CZ ARG A 27 -5.206 2.146 5.745 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.339 2.835 5.726 1.00 5.62 N ATOM 397 NH2 ARG A 27 -4.413 2.212 6.806 1.00 6.11 N ATOM 0 H ARG A 27 -4.092 -2.268 0.622 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.147 -2.337 1.442 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.142 0.653 0.869 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.319 -0.170 1.872 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -5.493 -0.876 3.415 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.332 -0.021 2.419 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.488 2.115 2.847 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.731 1.286 3.763 1.00 3.84 H new ATOM 0 HE ARG A 27 -3.993 0.865 4.759 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -6.953 2.784 4.913 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -6.596 3.416 6.524 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -3.542 1.681 6.826 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -4.674 2.794 7.602 1.00 6.11 H new ATOM 411 N LYS A 28 -7.215 -2.857 -0.858 1.00 1.90 N ATOM 412 CA LYS A 28 -8.167 -3.138 -1.920 1.00 2.55 C ATOM 413 C LYS A 28 -9.158 -4.229 -1.510 1.00 3.14 C ATOM 414 O LYS A 28 -9.015 -5.386 -1.908 1.00 3.92 O ATOM 415 CB LYS A 28 -7.431 -3.545 -3.185 1.00 3.38 C ATOM 416 CG LYS A 28 -6.544 -2.437 -3.691 1.00 3.76 C ATOM 417 CD LYS A 28 -7.365 -1.223 -4.061 1.00 3.80 C ATOM 418 CE LYS A 28 -6.523 -0.157 -4.744 1.00 4.73 C ATOM 419 NZ LYS A 28 -5.452 0.364 -3.851 1.00 5.48 N ATOM 0 H LYS A 28 -6.684 -3.670 -0.545 1.00 1.90 H new ATOM 0 HA LYS A 28 -8.735 -2.228 -2.112 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -6.829 -4.432 -2.987 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -8.153 -3.815 -3.956 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -5.815 -2.170 -2.926 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -5.983 -2.781 -4.560 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -8.178 -1.522 -4.722 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -7.821 -0.806 -3.163 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -6.073 -0.573 -5.646 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -7.165 0.666 -5.059 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -5.561 1.392 -3.742 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -5.524 -0.093 -2.919 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -4.522 0.157 -4.267 1.00 5.48 H new ATOM 433 N PRO A 29 -10.174 -3.879 -0.699 1.00 3.31 N ATOM 434 CA PRO A 29 -11.186 -4.833 -0.240 1.00 4.29 C ATOM 435 C PRO A 29 -12.160 -5.217 -1.349 1.00 4.92 C ATOM 436 O PRO A 29 -12.650 -6.346 -1.396 1.00 5.65 O ATOM 437 CB PRO A 29 -11.922 -4.080 0.883 1.00 4.65 C ATOM 438 CG PRO A 29 -11.122 -2.842 1.133 1.00 4.03 C ATOM 439 CD PRO A 29 -10.420 -2.538 -0.157 1.00 3.18 C ATOM 0 HA PRO A 29 -10.737 -5.770 0.088 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -12.942 -3.834 0.586 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -11.991 -4.690 1.784 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -11.766 -2.015 1.432 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.406 -2.996 1.940 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.037 -1.936 -0.824 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.493 -1.987 0.004 1.00 3.18 H new ATOM 447 N LYS A 30 -12.435 -4.269 -2.239 1.00 4.89 N ATOM 448 CA LYS A 30 -13.349 -4.501 -3.352 1.00 5.64 C ATOM 449 C LYS A 30 -12.582 -4.684 -4.658 1.00 6.03 C ATOM 450 O LYS A 30 -11.466 -4.188 -4.808 1.00 5.94 O ATOM 451 CB LYS A 30 -14.327 -3.333 -3.482 1.00 5.67 C ATOM 452 CG LYS A 30 -13.646 -1.973 -3.483 1.00 5.27 C ATOM 453 CD LYS A 30 -14.628 -0.857 -3.794 1.00 5.97 C ATOM 454 CE LYS A 30 -13.942 0.498 -3.800 1.00 6.30 C ATOM 455 NZ LYS A 30 -13.358 0.830 -2.470 1.00 6.82 N ATOM 0 H LYS A 30 -12.037 -3.330 -2.211 1.00 4.89 H new ATOM 0 HA LYS A 30 -13.907 -5.415 -3.149 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -14.897 -3.447 -4.404 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.041 -3.373 -2.659 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -13.187 -1.794 -2.511 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -12.843 -1.968 -4.220 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -15.090 -1.037 -4.765 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -15.429 -0.858 -3.054 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -13.155 0.503 -4.554 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -14.660 1.267 -4.084 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -13.097 1.836 -2.447 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -14.058 0.637 -1.725 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -12.511 0.249 -2.308 1.00 6.82 H new ATOM 469 N LEU A 31 -13.189 -5.400 -5.603 1.00 6.79 N ATOM 470 CA LEU A 31 -12.560 -5.646 -6.896 1.00 7.55 C ATOM 471 C LEU A 31 -13.296 -4.909 -8.010 1.00 7.97 C ATOM 472 O LEU A 31 -12.673 -4.298 -8.879 1.00 8.16 O ATOM 473 CB LEU A 31 -12.531 -7.147 -7.195 1.00 8.52 C ATOM 474 CG LEU A 31 -11.813 -8.003 -6.149 1.00 8.67 C ATOM 475 CD1 LEU A 31 -11.918 -9.477 -6.505 1.00 9.40 C ATOM 476 CD2 LEU A 31 -10.355 -7.585 -6.028 1.00 9.08 C ATOM 0 H LEU A 31 -14.113 -5.818 -5.496 1.00 6.79 H new ATOM 0 HA LEU A 31 -11.538 -5.271 -6.851 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -13.557 -7.503 -7.291 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -12.049 -7.300 -8.161 1.00 8.52 H new ATOM 0 HG LEU A 31 -12.296 -7.847 -5.185 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -11.402 -10.071 -5.751 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -12.968 -9.769 -6.541 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -11.460 -9.650 -7.479 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -9.860 -8.204 -5.280 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -9.859 -7.712 -6.990 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -10.300 -6.539 -5.727 1.00 9.08 H new ATOM 488 N THR A 32 -14.623 -4.971 -7.976 1.00 8.36 N ATOM 489 CA THR A 32 -15.447 -4.309 -8.981 1.00 9.01 C ATOM 490 C THR A 32 -16.254 -3.170 -8.369 1.00 9.03 C ATOM 491 O THR A 32 -16.532 -3.168 -7.170 1.00 9.14 O ATOM 492 CB THR A 32 -16.408 -5.305 -9.657 1.00 9.92 C ATOM 493 OG1 THR A 32 -17.198 -5.974 -8.666 1.00 10.12 O ATOM 494 CG2 THR A 32 -15.636 -6.330 -10.473 1.00 10.36 C ATOM 0 H THR A 32 -15.151 -5.473 -7.263 1.00 8.36 H new ATOM 0 HA THR A 32 -14.769 -3.902 -9.732 1.00 9.01 H new ATOM 0 HB THR A 32 -17.063 -4.747 -10.327 1.00 9.92 H new ATOM 0 HG1 THR A 32 -17.807 -6.604 -9.104 1.00 10.12 H new ATOM 0 HG21 THR A 32 -16.335 -7.023 -10.941 1.00 10.36 H new ATOM 0 HG22 THR A 32 -15.058 -5.821 -11.244 1.00 10.36 H new ATOM 0 HG23 THR A 32 -14.961 -6.882 -9.819 1.00 10.36 H new ATOM 502 N GLU A 33 -16.629 -2.202 -9.201 1.00 9.18 N ATOM 503 CA GLU A 33 -17.401 -1.052 -8.742 1.00 9.47 C ATOM 504 C GLU A 33 -18.836 -1.451 -8.412 1.00 9.55 C ATOM 505 O GLU A 33 -19.423 -2.303 -9.079 1.00 10.12 O ATOM 506 CB GLU A 33 -17.396 0.049 -9.805 1.00 9.81 C ATOM 507 CG GLU A 33 -18.146 1.303 -9.387 1.00 10.12 C ATOM 508 CD GLU A 33 -18.122 2.381 -10.455 1.00 10.74 C ATOM 509 OE1 GLU A 33 -19.025 2.383 -11.317 1.00 11.13 O ATOM 510 OE2 GLU A 33 -17.198 3.222 -10.428 1.00 10.99 O ATOM 0 H GLU A 33 -16.410 -2.192 -10.197 1.00 9.18 H new ATOM 0 HA GLU A 33 -16.933 -0.673 -7.833 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -16.364 0.313 -10.037 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -17.839 -0.341 -10.721 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -19.180 1.045 -9.160 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -17.707 1.696 -8.470 1.00 10.12 H new ATOM 517 N ALA A 34 -19.393 -0.828 -7.378 1.00 9.20 N ATOM 518 CA ALA A 34 -20.759 -1.112 -6.958 1.00 9.51 C ATOM 519 C ALA A 34 -21.335 0.050 -6.147 1.00 9.93 C ATOM 520 O ALA A 34 -20.694 0.537 -5.215 1.00 10.05 O ATOM 521 CB ALA A 34 -20.803 -2.398 -6.144 1.00 9.41 C ATOM 0 H ALA A 34 -18.918 -0.122 -6.815 1.00 9.20 H new ATOM 0 HA ALA A 34 -21.371 -1.238 -7.851 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -21.829 -2.599 -5.836 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -20.438 -3.226 -6.752 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -20.174 -2.291 -5.261 1.00 9.41 H new ATOM 527 N PRO A 35 -22.555 0.514 -6.489 1.00 10.42 N ATOM 528 CA PRO A 35 -23.199 1.622 -5.780 1.00 11.08 C ATOM 529 C PRO A 35 -23.781 1.190 -4.436 1.00 11.60 C ATOM 530 O PRO A 35 -23.057 1.283 -3.422 1.00 11.73 O ATOM 531 CB PRO A 35 -24.312 2.045 -6.737 1.00 11.62 C ATOM 532 CG PRO A 35 -24.669 0.800 -7.471 1.00 11.43 C ATOM 533 CD PRO A 35 -23.398 -0.001 -7.587 1.00 10.62 C ATOM 534 OXT PRO A 35 -24.956 0.765 -4.407 1.00 12.05 O ATOM 0 HA PRO A 35 -22.497 2.420 -5.539 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -25.169 2.446 -6.196 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -23.973 2.824 -7.420 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -25.435 0.239 -6.936 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -25.074 1.032 -8.456 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -23.587 -1.069 -7.479 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -22.922 0.142 -8.557 1.00 10.62 H new TER 542 PRO A 35