USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=13 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 NoAdj-H: A 12 SEP H : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -176:sc= -0.462 (180deg=-0.494) USER MOD Single : A 2 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot -33:sc= 0.71 USER MOD Single : A 8 SER OG : rot -41:sc= 0.965 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.131 F(o=-4.5!,f=-0.13) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.089 F(o=-1.7!,f=-0.089) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 125:sc= 0.016 USER MOD Single : A 26 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.069) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0741 (180deg=-0.492) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0272 (180deg=-0.243) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 18.618 6.364 7.791 1.00 15.27 N ATOM 2 CA GLU A 1 18.933 7.709 8.338 1.00 14.98 C ATOM 3 C GLU A 1 17.677 8.569 8.426 1.00 13.99 C ATOM 4 O GLU A 1 17.755 9.773 8.674 1.00 13.83 O ATOM 5 CB GLU A 1 19.974 8.403 7.460 1.00 15.53 C ATOM 6 CG GLU A 1 21.286 7.644 7.351 1.00 16.05 C ATOM 7 CD GLU A 1 22.296 8.348 6.468 1.00 16.72 C ATOM 8 OE1 GLU A 1 23.065 9.181 6.991 1.00 17.28 O ATOM 9 OE2 GLU A 1 22.318 8.066 5.251 1.00 16.78 O ATOM 0 H1 GLU A 1 19.475 5.775 7.804 1.00 15.27 H new ATOM 0 H2 GLU A 1 17.881 5.917 8.373 1.00 15.27 H new ATOM 0 H3 GLU A 1 18.277 6.458 6.813 1.00 15.27 H new ATOM 0 HA GLU A 1 19.336 7.581 9.343 1.00 14.98 H new ATOM 0 HB2 GLU A 1 19.560 8.541 6.461 1.00 15.53 H new ATOM 0 HB3 GLU A 1 20.172 9.396 7.863 1.00 15.53 H new ATOM 0 HG2 GLU A 1 21.709 7.513 8.347 1.00 16.05 H new ATOM 0 HG3 GLU A 1 21.093 6.648 6.953 1.00 16.05 H new ATOM 18 N HIS A 2 16.520 7.942 8.224 1.00 13.48 N ATOM 19 CA HIS A 2 15.240 8.645 8.276 1.00 12.64 C ATOM 20 C HIS A 2 15.191 9.773 7.249 1.00 11.78 C ATOM 21 O HIS A 2 14.337 10.657 7.326 1.00 11.80 O ATOM 22 CB HIS A 2 14.995 9.206 9.680 1.00 12.91 C ATOM 23 CG HIS A 2 14.962 8.157 10.747 1.00 13.37 C ATOM 24 ND1 HIS A 2 13.794 7.706 11.324 1.00 13.89 N ATOM 25 CD2 HIS A 2 15.965 7.473 11.346 1.00 13.58 C ATOM 26 CE1 HIS A 2 14.079 6.790 12.231 1.00 14.38 C ATOM 27 NE2 HIS A 2 15.388 6.629 12.263 1.00 14.21 N ATOM 0 H HIS A 2 16.443 6.945 8.022 1.00 13.48 H new ATOM 0 HA HIS A 2 14.455 7.928 8.037 1.00 12.64 H new ATOM 0 HB2 HIS A 2 15.777 9.927 9.916 1.00 12.91 H new ATOM 0 HB3 HIS A 2 14.049 9.748 9.686 1.00 12.91 H new ATOM 0 HD2 HIS A 2 17.021 7.572 11.141 1.00 13.58 H new ATOM 0 HE1 HIS A 2 13.362 6.262 12.843 1.00 14.38 H new ATOM 0 HE2 HIS A 2 15.890 5.982 12.871 1.00 14.21 H new ATOM 36 N LYS A 3 16.107 9.733 6.286 1.00 11.20 N ATOM 37 CA LYS A 3 16.166 10.753 5.245 1.00 10.50 C ATOM 38 C LYS A 3 15.359 10.333 4.021 1.00 9.62 C ATOM 39 O LYS A 3 14.337 10.940 3.701 1.00 9.65 O ATOM 40 CB LYS A 3 17.619 11.020 4.847 1.00 10.77 C ATOM 41 CG LYS A 3 18.443 11.681 5.943 1.00 11.31 C ATOM 42 CD LYS A 3 17.943 13.084 6.256 1.00 11.73 C ATOM 43 CE LYS A 3 18.147 14.029 5.081 1.00 12.03 C ATOM 44 NZ LYS A 3 17.648 15.401 5.376 1.00 12.33 N ATOM 0 H LYS A 3 16.818 9.006 6.205 1.00 11.20 H new ATOM 0 HA LYS A 3 15.731 11.669 5.645 1.00 10.50 H new ATOM 0 HB2 LYS A 3 18.090 10.077 4.570 1.00 10.77 H new ATOM 0 HB3 LYS A 3 17.633 11.655 3.961 1.00 10.77 H new ATOM 0 HG2 LYS A 3 18.404 11.071 6.846 1.00 11.31 H new ATOM 0 HG3 LYS A 3 19.488 11.727 5.635 1.00 11.31 H new ATOM 0 HD2 LYS A 3 16.884 13.044 6.512 1.00 11.73 H new ATOM 0 HD3 LYS A 3 18.468 13.471 7.130 1.00 11.73 H new ATOM 0 HE2 LYS A 3 19.207 14.074 4.832 1.00 12.03 H new ATOM 0 HE3 LYS A 3 17.631 13.636 4.205 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 17.806 16.013 4.550 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 16.631 15.362 5.589 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 18.158 15.787 6.196 1.00 12.33 H new ATOM 58 N HIS A 4 15.826 9.291 3.340 1.00 9.05 N ATOM 59 CA HIS A 4 15.148 8.790 2.150 1.00 8.40 C ATOM 60 C HIS A 4 14.399 7.497 2.454 1.00 7.61 C ATOM 61 O HIS A 4 13.919 6.817 1.549 1.00 7.52 O ATOM 62 CB HIS A 4 16.157 8.555 1.024 1.00 8.77 C ATOM 63 CG HIS A 4 17.026 9.743 0.744 1.00 9.39 C ATOM 64 ND1 HIS A 4 16.700 10.716 -0.178 1.00 10.04 N ATOM 65 CD2 HIS A 4 18.217 10.113 1.273 1.00 9.70 C ATOM 66 CE1 HIS A 4 17.652 11.631 -0.205 1.00 10.69 C ATOM 67 NE2 HIS A 4 18.583 11.289 0.666 1.00 10.51 N ATOM 0 H HIS A 4 16.671 8.778 3.592 1.00 9.05 H new ATOM 0 HA HIS A 4 14.425 9.541 1.831 1.00 8.40 H new ATOM 0 HB2 HIS A 4 16.789 7.706 1.284 1.00 8.77 H new ATOM 0 HB3 HIS A 4 15.619 8.286 0.115 1.00 8.77 H new ATOM 0 HD2 HIS A 4 18.774 9.582 2.031 1.00 9.70 H new ATOM 0 HE1 HIS A 4 17.666 12.510 -0.833 1.00 10.69 H new ATOM 0 HE2 HIS A 4 19.437 11.814 0.857 1.00 10.51 H new ATOM 76 N SER A 5 14.302 7.168 3.739 1.00 7.34 N ATOM 77 CA SER A 5 13.613 5.958 4.170 1.00 6.91 C ATOM 78 C SER A 5 12.197 6.273 4.640 1.00 6.12 C ATOM 79 O SER A 5 11.473 5.388 5.096 1.00 6.42 O ATOM 80 CB SER A 5 14.395 5.279 5.296 1.00 7.32 C ATOM 81 OG SER A 5 13.762 4.079 5.708 1.00 7.44 O ATOM 0 H SER A 5 14.693 7.724 4.500 1.00 7.34 H new ATOM 0 HA SER A 5 13.550 5.282 3.317 1.00 6.91 H new ATOM 0 HB2 SER A 5 15.408 5.062 4.959 1.00 7.32 H new ATOM 0 HB3 SER A 5 14.480 5.958 6.144 1.00 7.32 H new ATOM 0 HG SER A 5 12.791 4.175 5.621 1.00 7.44 H new ATOM 87 N ASP A 6 11.807 7.538 4.523 1.00 5.43 N ATOM 88 CA ASP A 6 10.477 7.969 4.938 1.00 5.01 C ATOM 89 C ASP A 6 9.893 8.973 3.949 1.00 4.26 C ATOM 90 O ASP A 6 10.304 10.133 3.910 1.00 4.66 O ATOM 91 CB ASP A 6 10.534 8.587 6.337 1.00 5.54 C ATOM 92 CG ASP A 6 9.186 9.102 6.800 1.00 5.91 C ATOM 93 OD1 ASP A 6 8.386 8.291 7.312 1.00 6.35 O ATOM 94 OD2 ASP A 6 8.930 10.314 6.648 1.00 6.08 O ATOM 0 H ASP A 6 12.393 8.282 4.144 1.00 5.43 H new ATOM 0 HA ASP A 6 9.829 7.093 4.959 1.00 5.01 H new ATOM 0 HB2 ASP A 6 10.897 7.842 7.045 1.00 5.54 H new ATOM 0 HB3 ASP A 6 11.253 9.406 6.340 1.00 5.54 H new ATOM 99 N GLU A 7 8.929 8.519 3.152 1.00 3.45 N ATOM 100 CA GLU A 7 8.284 9.377 2.164 1.00 3.22 C ATOM 101 C GLU A 7 7.018 8.715 1.633 1.00 2.97 C ATOM 102 O GLU A 7 5.905 9.139 1.946 1.00 3.71 O ATOM 103 CB GLU A 7 9.246 9.679 1.009 1.00 3.63 C ATOM 104 CG GLU A 7 8.821 10.859 0.147 1.00 4.33 C ATOM 105 CD GLU A 7 7.595 10.563 -0.695 1.00 5.14 C ATOM 106 OE1 GLU A 7 7.747 9.947 -1.770 1.00 5.53 O ATOM 107 OE2 GLU A 7 6.483 10.950 -0.279 1.00 5.70 O ATOM 0 H GLU A 7 8.578 7.562 3.172 1.00 3.45 H new ATOM 0 HA GLU A 7 8.012 10.316 2.647 1.00 3.22 H new ATOM 0 HB2 GLU A 7 10.237 9.877 1.417 1.00 3.63 H new ATOM 0 HB3 GLU A 7 9.332 8.793 0.379 1.00 3.63 H new ATOM 0 HG2 GLU A 7 8.617 11.716 0.789 1.00 4.33 H new ATOM 0 HG3 GLU A 7 9.646 11.140 -0.508 1.00 4.33 H new ATOM 114 N SER A 8 7.197 7.671 0.830 1.00 2.36 N ATOM 115 CA SER A 8 6.072 6.940 0.259 1.00 2.62 C ATOM 116 C SER A 8 6.014 5.533 0.839 1.00 2.63 C ATOM 117 O SER A 8 5.432 4.629 0.241 1.00 3.28 O ATOM 118 CB SER A 8 6.197 6.879 -1.264 1.00 2.95 C ATOM 119 OG SER A 8 5.080 6.229 -1.844 1.00 3.33 O ATOM 0 H SER A 8 8.113 7.312 0.560 1.00 2.36 H new ATOM 0 HA SER A 8 5.150 7.463 0.512 1.00 2.62 H new ATOM 0 HB2 SER A 8 6.282 7.889 -1.665 1.00 2.95 H new ATOM 0 HB3 SER A 8 7.110 6.350 -1.536 1.00 2.95 H new ATOM 0 HG SER A 8 4.836 5.450 -1.301 1.00 3.33 H new ATOM 125 N THR A 9 6.620 5.374 2.020 1.00 2.59 N ATOM 126 CA THR A 9 6.672 4.091 2.723 1.00 3.39 C ATOM 127 C THR A 9 6.851 2.917 1.761 1.00 3.10 C ATOM 128 O THR A 9 5.879 2.352 1.260 1.00 3.89 O ATOM 129 CB THR A 9 5.424 3.855 3.606 1.00 4.51 C ATOM 130 OG1 THR A 9 5.431 2.516 4.114 1.00 5.10 O ATOM 131 CG2 THR A 9 4.132 4.100 2.839 1.00 5.26 C ATOM 0 H THR A 9 7.088 6.133 2.515 1.00 2.59 H new ATOM 0 HA THR A 9 7.546 4.144 3.372 1.00 3.39 H new ATOM 0 HB THR A 9 5.466 4.567 4.430 1.00 4.51 H new ATOM 0 HG1 THR A 9 4.639 2.374 4.673 1.00 5.10 H new ATOM 0 HG21 THR A 9 3.280 3.923 3.496 1.00 5.26 H new ATOM 0 HG22 THR A 9 4.109 5.130 2.484 1.00 5.26 H new ATOM 0 HG23 THR A 9 4.080 3.422 1.987 1.00 5.26 H new ATOM 139 N SER A 10 8.109 2.561 1.508 1.00 2.28 N ATOM 140 CA SER A 10 8.435 1.459 0.608 1.00 2.28 C ATOM 141 C SER A 10 7.948 1.746 -0.809 1.00 1.71 C ATOM 142 O SER A 10 7.833 0.835 -1.630 1.00 2.23 O ATOM 143 CB SER A 10 7.822 0.151 1.117 1.00 2.92 C ATOM 144 OG SER A 10 8.321 -0.182 2.400 1.00 3.45 O ATOM 0 H SER A 10 8.922 3.023 1.916 1.00 2.28 H new ATOM 0 HA SER A 10 9.520 1.357 0.585 1.00 2.28 H new ATOM 0 HB2 SER A 10 6.737 0.247 1.159 1.00 2.92 H new ATOM 0 HB3 SER A 10 8.044 -0.655 0.417 1.00 2.92 H new ATOM 0 HG SER A 10 7.913 -1.020 2.702 1.00 3.45 H new ATOM 150 N GLU A 11 7.669 3.018 -1.088 1.00 1.42 N ATOM 151 CA GLU A 11 7.199 3.432 -2.407 1.00 2.28 C ATOM 152 C GLU A 11 5.909 2.710 -2.789 1.00 2.62 C ATOM 153 O GLU A 11 5.531 2.684 -3.961 1.00 3.53 O ATOM 154 CB GLU A 11 8.274 3.168 -3.464 1.00 3.16 C ATOM 155 CG GLU A 11 9.590 3.878 -3.186 1.00 4.08 C ATOM 156 CD GLU A 11 9.447 5.388 -3.169 1.00 4.88 C ATOM 157 OE1 GLU A 11 9.551 6.006 -4.248 1.00 5.55 O ATOM 158 OE2 GLU A 11 9.229 5.951 -2.075 1.00 5.13 O ATOM 0 H GLU A 11 7.761 3.780 -0.416 1.00 1.42 H new ATOM 0 HA GLU A 11 6.992 4.501 -2.364 1.00 2.28 H new ATOM 0 HB2 GLU A 11 8.456 2.095 -3.525 1.00 3.16 H new ATOM 0 HB3 GLU A 11 7.899 3.484 -4.438 1.00 3.16 H new ATOM 0 HG2 GLU A 11 9.983 3.543 -2.226 1.00 4.08 H new ATOM 0 HG3 GLU A 11 10.319 3.594 -3.945 1.00 4.08 H new HETATM 165 N SEP A 12 5.239 2.130 -1.794 1.00 2.45 N HETATM 166 CA SEP A 12 3.989 1.405 -2.019 1.00 3.26 C HETATM 167 CB SEP A 12 2.836 2.381 -2.269 1.00 4.22 C HETATM 168 OG SEP A 12 3.067 3.163 -3.428 1.00 4.96 O HETATM 169 C SEP A 12 4.120 0.436 -3.192 1.00 3.29 C HETATM 170 O SEP A 12 3.415 0.556 -4.193 1.00 4.19 O HETATM 171 P SEP A 12 1.769 4.069 -3.723 1.00 5.87 P HETATM 172 O1P SEP A 12 1.651 5.201 -2.584 1.00 6.41 O HETATM 173 O2P SEP A 12 2.011 4.907 -5.076 1.00 6.24 O HETATM 174 O3P SEP A 12 0.527 3.107 -4.077 1.00 6.47 O HETATM 0 HB3 SEP A 12 1.905 1.826 -2.382 1.00 4.22 H new HETATM 0 HB2 SEP A 12 2.715 3.034 -1.405 1.00 4.22 H new HETATM 0 HA SEP A 12 3.772 0.828 -1.120 1.00 3.26 H new ATOM 179 N PHE A 13 5.033 -0.520 -3.059 1.00 2.48 N ATOM 180 CA PHE A 13 5.263 -1.512 -4.102 1.00 2.60 C ATOM 181 C PHE A 13 5.756 -2.824 -3.493 1.00 2.06 C ATOM 182 O PHE A 13 5.377 -3.173 -2.374 1.00 2.38 O ATOM 183 CB PHE A 13 6.278 -0.978 -5.117 1.00 3.45 C ATOM 184 CG PHE A 13 5.746 -0.913 -6.521 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.950 0.146 -6.925 1.00 4.66 C ATOM 186 CD2 PHE A 13 6.039 -1.913 -7.434 1.00 4.44 C ATOM 187 CE1 PHE A 13 4.457 0.208 -8.214 1.00 5.49 C ATOM 188 CE2 PHE A 13 5.548 -1.857 -8.725 1.00 5.33 C ATOM 189 CZ PHE A 13 4.765 -0.791 -9.119 1.00 5.79 C ATOM 0 H PHE A 13 5.627 -0.629 -2.237 1.00 2.48 H new ATOM 0 HA PHE A 13 4.321 -1.706 -4.616 1.00 2.60 H new ATOM 0 HB2 PHE A 13 6.596 0.019 -4.811 1.00 3.45 H new ATOM 0 HB3 PHE A 13 7.164 -1.613 -5.102 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.712 0.932 -6.224 1.00 4.66 H new ATOM 0 HD2 PHE A 13 6.658 -2.746 -7.134 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.832 1.036 -8.514 1.00 5.49 H new ATOM 0 HE2 PHE A 13 5.777 -2.647 -9.425 1.00 5.33 H new ATOM 0 HZ PHE A 13 4.394 -0.737 -10.132 1.00 5.79 H new ATOM 199 N GLU A 14 6.601 -3.546 -4.229 1.00 2.04 N ATOM 200 CA GLU A 14 7.138 -4.812 -3.761 1.00 2.10 C ATOM 201 C GLU A 14 6.014 -5.767 -3.369 1.00 2.18 C ATOM 202 O GLU A 14 6.138 -6.526 -2.407 1.00 2.76 O ATOM 203 CB GLU A 14 8.066 -4.572 -2.574 1.00 2.40 C ATOM 204 CG GLU A 14 9.061 -3.443 -2.794 1.00 3.05 C ATOM 205 CD GLU A 14 9.877 -3.134 -1.554 1.00 3.61 C ATOM 206 OE1 GLU A 14 9.396 -2.352 -0.707 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.996 -3.675 -1.428 1.00 3.89 O ATOM 0 H GLU A 14 6.926 -3.269 -5.155 1.00 2.04 H new ATOM 0 HA GLU A 14 7.704 -5.270 -4.572 1.00 2.10 H new ATOM 0 HB2 GLU A 14 7.464 -4.348 -1.693 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.613 -5.490 -2.361 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.733 -3.710 -3.609 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.524 -2.546 -3.104 1.00 3.05 H new ATOM 214 N SER A 15 4.922 -5.724 -4.130 1.00 2.07 N ATOM 215 CA SER A 15 3.764 -6.578 -3.873 1.00 2.41 C ATOM 216 C SER A 15 4.178 -8.033 -3.676 1.00 1.74 C ATOM 217 O SER A 15 5.060 -8.539 -4.372 1.00 1.50 O ATOM 218 CB SER A 15 2.768 -6.474 -5.031 1.00 3.26 C ATOM 219 OG SER A 15 3.356 -6.899 -6.248 1.00 3.94 O ATOM 0 H SER A 15 4.815 -5.104 -4.933 1.00 2.07 H new ATOM 0 HA SER A 15 3.291 -6.233 -2.954 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.890 -7.083 -4.815 1.00 3.26 H new ATOM 0 HB3 SER A 15 2.425 -5.444 -5.129 1.00 3.26 H new ATOM 0 HG SER A 15 2.700 -6.825 -6.972 1.00 3.94 H new ATOM 225 N ILE A 16 3.535 -8.700 -2.722 1.00 1.74 N ATOM 226 CA ILE A 16 3.833 -10.096 -2.428 1.00 1.55 C ATOM 227 C ILE A 16 2.623 -10.983 -2.702 1.00 1.46 C ATOM 228 O ILE A 16 2.764 -12.134 -3.112 1.00 1.88 O ATOM 229 CB ILE A 16 4.259 -10.292 -0.958 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.299 -9.248 -0.549 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.805 -11.697 -0.751 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.691 -7.946 -0.069 1.00 2.80 C ATOM 0 H ILE A 16 2.803 -8.294 -2.139 1.00 1.74 H new ATOM 0 HA ILE A 16 4.658 -10.381 -3.081 1.00 1.55 H new ATOM 0 HB ILE A 16 3.381 -10.161 -0.326 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.925 -9.661 0.242 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.951 -9.044 -1.398 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.102 -11.822 0.290 1.00 2.50 H new ATOM 0 HG22 ILE A 16 4.034 -12.427 -0.999 1.00 2.50 H new ATOM 0 HG23 ILE A 16 5.670 -11.850 -1.396 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.486 -7.252 0.204 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.088 -7.511 -0.866 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.061 -8.137 0.800 1.00 2.80 H new ATOM 244 N ALA A 17 1.434 -10.436 -2.472 1.00 1.37 N ATOM 245 CA ALA A 17 0.199 -11.177 -2.683 1.00 1.86 C ATOM 246 C ALA A 17 -0.982 -10.227 -2.877 1.00 1.46 C ATOM 247 O ALA A 17 -0.808 -9.090 -3.315 1.00 1.81 O ATOM 248 CB ALA A 17 -0.051 -12.114 -1.507 1.00 2.89 C ATOM 0 H ALA A 17 1.301 -9.481 -2.139 1.00 1.37 H new ATOM 0 HA ALA A 17 0.301 -11.771 -3.591 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.977 -12.665 -1.671 1.00 2.89 H new ATOM 0 HB2 ALA A 17 0.778 -12.816 -1.418 1.00 2.89 H new ATOM 0 HB3 ALA A 17 -0.134 -11.532 -0.589 1.00 2.89 H new ATOM 254 N ASP A 18 -2.180 -10.704 -2.551 1.00 1.71 N ATOM 255 CA ASP A 18 -3.390 -9.902 -2.684 1.00 1.87 C ATOM 256 C ASP A 18 -4.036 -9.711 -1.319 1.00 1.91 C ATOM 257 O ASP A 18 -5.147 -9.193 -1.199 1.00 2.38 O ATOM 258 CB ASP A 18 -4.371 -10.575 -3.648 1.00 2.38 C ATOM 259 CG ASP A 18 -5.552 -9.688 -3.991 1.00 3.21 C ATOM 260 OD1 ASP A 18 -5.398 -8.804 -4.861 1.00 3.72 O ATOM 261 OD2 ASP A 18 -6.631 -9.877 -3.391 1.00 3.80 O ATOM 0 H ASP A 18 -2.338 -11.645 -2.192 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.124 -8.925 -3.089 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.846 -10.846 -4.564 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -4.734 -11.501 -3.203 1.00 2.38 H new ATOM 266 N ASN A 19 -3.313 -10.137 -0.292 1.00 1.61 N ATOM 267 CA ASN A 19 -3.775 -10.032 1.084 1.00 1.80 C ATOM 268 C ASN A 19 -2.653 -9.522 1.978 1.00 1.58 C ATOM 269 O ASN A 19 -2.837 -9.325 3.180 1.00 1.87 O ATOM 270 CB ASN A 19 -4.276 -11.390 1.578 1.00 2.11 C ATOM 271 CG ASN A 19 -3.370 -12.541 1.168 1.00 1.90 C ATOM 272 OD1 ASN A 19 -2.068 -12.283 1.083 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -3.838 -13.654 0.930 1.00 2.02 N flip ATOM 0 H ASN A 19 -2.392 -10.564 -0.390 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.601 -9.322 1.124 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -4.357 -11.368 2.665 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -5.278 -11.566 1.187 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -4.843 -13.812 1.007 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -3.221 -14.419 0.656 1.00 2.02 H new ATOM 280 N ASN A 20 -1.486 -9.315 1.376 1.00 1.29 N ATOM 281 CA ASN A 20 -0.324 -8.823 2.103 1.00 1.36 C ATOM 282 C ASN A 20 0.125 -7.483 1.535 1.00 1.25 C ATOM 283 O ASN A 20 0.801 -6.702 2.205 1.00 1.53 O ATOM 284 CB ASN A 20 0.820 -9.834 2.028 1.00 1.61 C ATOM 285 CG ASN A 20 1.941 -9.504 2.991 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.591 -8.899 4.120 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 3.108 -9.791 2.725 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.321 -9.481 0.383 1.00 1.29 H new ATOM 0 HA ASN A 20 -0.602 -8.687 3.148 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.437 -10.830 2.248 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.213 -9.860 1.012 1.00 1.61 H new ATOM 0 HD21 ASN A 20 3.331 -10.256 1.845 1.00 2.02 H new ATOM 0 HD22 ASN A 20 3.852 -9.564 3.385 1.00 2.02 H new ATOM 294 N ASP A 21 -0.260 -7.228 0.290 1.00 1.13 N ATOM 295 CA ASP A 21 0.073 -5.986 -0.383 1.00 1.25 C ATOM 296 C ASP A 21 -1.176 -5.128 -0.502 1.00 1.18 C ATOM 297 O ASP A 21 -1.135 -3.915 -0.309 1.00 1.35 O ATOM 298 CB ASP A 21 0.670 -6.259 -1.765 1.00 1.55 C ATOM 299 CG ASP A 21 0.943 -4.984 -2.541 1.00 2.32 C ATOM 300 OD1 ASP A 21 2.032 -4.400 -2.358 1.00 2.65 O ATOM 301 OD2 ASP A 21 0.067 -4.571 -3.330 1.00 2.98 O ATOM 0 H ASP A 21 -0.809 -7.875 -0.276 1.00 1.13 H new ATOM 0 HA ASP A 21 0.822 -5.454 0.204 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.599 -6.818 -1.652 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.014 -6.888 -2.335 1.00 1.55 H new ATOM 306 N ASP A 22 -2.293 -5.773 -0.817 1.00 1.15 N ATOM 307 CA ASP A 22 -3.563 -5.081 -0.928 1.00 1.37 C ATOM 308 C ASP A 22 -4.159 -4.904 0.463 1.00 1.28 C ATOM 309 O ASP A 22 -5.322 -4.533 0.619 1.00 1.60 O ATOM 310 CB ASP A 22 -4.517 -5.873 -1.819 1.00 1.75 C ATOM 311 CG ASP A 22 -4.173 -5.746 -3.291 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.582 -4.742 -3.911 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.495 -6.650 -3.822 1.00 2.91 O ATOM 0 H ASP A 22 -2.341 -6.775 -1.000 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.407 -4.102 -1.380 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.490 -6.924 -1.532 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.537 -5.524 -1.655 1.00 1.75 H new ATOM 318 N SER A 23 -3.332 -5.176 1.471 1.00 1.06 N ATOM 319 CA SER A 23 -3.743 -5.068 2.862 1.00 1.28 C ATOM 320 C SER A 23 -3.331 -3.725 3.454 1.00 1.19 C ATOM 321 O SER A 23 -4.164 -3.000 4.000 1.00 1.48 O ATOM 322 CB SER A 23 -3.124 -6.199 3.687 1.00 1.69 C ATOM 323 OG SER A 23 -3.645 -6.213 5.005 1.00 1.83 O ATOM 0 H SER A 23 -2.365 -5.475 1.344 1.00 1.06 H new ATOM 0 HA SER A 23 -4.830 -5.145 2.895 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.322 -7.156 3.204 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.041 -6.077 3.722 1.00 1.69 H new ATOM 0 HG SER A 23 -3.235 -6.945 5.511 1.00 1.83 H new ATOM 329 N TYR A 24 -2.045 -3.393 3.343 1.00 1.12 N ATOM 330 CA TYR A 24 -1.546 -2.135 3.893 1.00 1.37 C ATOM 331 C TYR A 24 -0.721 -1.334 2.882 1.00 1.32 C ATOM 332 O TYR A 24 -0.413 -0.166 3.124 1.00 1.59 O ATOM 333 CB TYR A 24 -0.726 -2.393 5.159 1.00 1.87 C ATOM 334 CG TYR A 24 0.471 -3.295 4.952 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.350 -4.674 5.055 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.723 -2.765 4.664 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.444 -5.501 4.877 1.00 2.53 C ATOM 338 CE2 TYR A 24 2.820 -3.585 4.482 1.00 2.56 C ATOM 339 CZ TYR A 24 2.676 -4.952 4.590 1.00 2.61 C ATOM 340 OH TYR A 24 3.766 -5.772 4.411 1.00 3.15 O ATOM 0 H TYR A 24 -1.339 -3.969 2.884 1.00 1.12 H new ATOM 0 HA TYR A 24 -2.419 -1.532 4.142 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.382 -1.438 5.556 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.375 -2.837 5.914 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.614 -5.108 5.278 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.840 -1.695 4.581 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.334 -6.572 4.962 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.786 -3.157 4.256 1.00 2.56 H new ATOM 0 HH TYR A 24 4.176 -5.586 3.540 1.00 3.15 H new ATOM 350 N PHE A 25 -0.362 -1.947 1.757 1.00 1.15 N ATOM 351 CA PHE A 25 0.416 -1.244 0.736 1.00 1.31 C ATOM 352 C PHE A 25 -0.508 -0.521 -0.236 1.00 1.30 C ATOM 353 O PHE A 25 -0.223 0.599 -0.663 1.00 1.54 O ATOM 354 CB PHE A 25 1.323 -2.208 -0.040 1.00 1.50 C ATOM 355 CG PHE A 25 2.620 -2.539 0.649 1.00 2.50 C ATOM 356 CD1 PHE A 25 3.331 -1.551 1.310 1.00 3.02 C ATOM 357 CD2 PHE A 25 3.121 -3.832 0.649 1.00 3.40 C ATOM 358 CE1 PHE A 25 4.516 -1.842 1.955 1.00 4.06 C ATOM 359 CE2 PHE A 25 4.307 -4.131 1.295 1.00 4.43 C ATOM 360 CZ PHE A 25 5.026 -3.167 1.895 1.00 4.66 C ATOM 0 H PHE A 25 -0.592 -2.914 1.529 1.00 1.15 H new ATOM 0 HA PHE A 25 1.044 -0.516 1.249 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.777 -3.134 -0.222 1.00 1.50 H new ATOM 0 HB3 PHE A 25 1.545 -1.773 -1.014 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.953 -0.539 1.321 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.579 -4.615 0.139 1.00 3.40 H new ATOM 0 HE1 PHE A 25 5.048 -1.074 2.497 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.660 -5.152 1.318 1.00 4.43 H new ATOM 0 HZ PHE A 25 5.987 -3.398 2.330 1.00 4.66 H new ATOM 370 N GLN A 26 -1.616 -1.169 -0.578 1.00 1.20 N ATOM 371 CA GLN A 26 -2.586 -0.595 -1.501 1.00 1.44 C ATOM 372 C GLN A 26 -3.917 -0.348 -0.800 1.00 1.38 C ATOM 373 O GLN A 26 -4.640 0.592 -1.133 1.00 1.69 O ATOM 374 CB GLN A 26 -2.792 -1.526 -2.697 1.00 1.78 C ATOM 375 CG GLN A 26 -1.528 -1.779 -3.501 1.00 2.32 C ATOM 376 CD GLN A 26 -0.981 -0.521 -4.146 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.351 -0.173 -5.267 1.00 2.84 O ATOM 378 NE2 GLN A 26 -0.091 0.167 -3.441 1.00 3.30 N ATOM 0 H GLN A 26 -1.865 -2.094 -0.228 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.198 0.360 -1.855 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.182 -2.479 -2.341 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.549 -1.097 -3.353 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -0.767 -2.208 -2.848 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.737 -2.518 -4.275 1.00 2.32 H new ATOM 0 HE21 GLN A 26 0.187 -0.158 -2.515 1.00 3.30 H new ATOM 0 HE22 GLN A 26 0.314 1.021 -3.825 1.00 3.30 H new ATOM 387 N ARG A 27 -4.229 -1.198 0.174 1.00 1.20 N ATOM 388 CA ARG A 27 -5.468 -1.085 0.934 1.00 1.45 C ATOM 389 C ARG A 27 -6.688 -1.103 0.016 1.00 1.35 C ATOM 390 O ARG A 27 -7.145 -0.059 -0.451 1.00 1.64 O ATOM 391 CB ARG A 27 -5.459 0.192 1.773 1.00 2.15 C ATOM 392 CG ARG A 27 -6.256 0.071 3.058 1.00 3.08 C ATOM 393 CD ARG A 27 -6.244 1.373 3.843 1.00 3.84 C ATOM 394 NE ARG A 27 -6.961 1.256 5.110 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.213 2.286 5.913 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.812 3.507 5.580 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.868 2.097 7.050 1.00 6.11 N ATOM 0 H ARG A 27 -3.635 -1.978 0.456 1.00 1.20 H new ATOM 0 HA ARG A 27 -5.534 -1.948 1.597 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.429 0.452 2.016 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -5.863 1.012 1.179 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.284 -0.206 2.825 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -5.841 -0.729 3.671 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.213 1.670 4.036 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.696 2.162 3.242 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.287 0.332 5.395 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -6.309 3.658 4.706 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -7.007 4.294 6.198 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -8.179 1.161 7.310 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -8.061 2.888 7.665 1.00 6.11 H new ATOM 411 N LYS A 28 -7.210 -2.300 -0.236 1.00 1.90 N ATOM 412 CA LYS A 28 -8.379 -2.473 -1.092 1.00 2.55 C ATOM 413 C LYS A 28 -9.409 -3.372 -0.411 1.00 3.14 C ATOM 414 O LYS A 28 -9.483 -4.568 -0.694 1.00 3.92 O ATOM 415 CB LYS A 28 -7.981 -3.069 -2.446 1.00 3.38 C ATOM 416 CG LYS A 28 -7.650 -2.032 -3.508 1.00 3.76 C ATOM 417 CD LYS A 28 -6.297 -1.385 -3.263 1.00 3.80 C ATOM 418 CE LYS A 28 -5.872 -0.527 -4.443 1.00 4.73 C ATOM 419 NZ LYS A 28 -5.708 -1.334 -5.683 1.00 5.48 N ATOM 0 H LYS A 28 -6.838 -3.171 0.144 1.00 1.90 H new ATOM 0 HA LYS A 28 -8.821 -1.491 -1.262 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -7.117 -3.718 -2.305 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -8.795 -3.697 -2.808 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -7.655 -2.504 -4.491 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -8.423 -1.264 -3.520 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -6.343 -0.772 -2.363 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -5.549 -2.158 -3.085 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -6.615 0.252 -4.612 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -4.933 -0.026 -4.209 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -5.111 -0.815 -6.358 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -5.258 -2.242 -5.449 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -6.640 -1.509 -6.109 1.00 5.48 H new ATOM 433 N PRO A 29 -10.213 -2.808 0.510 1.00 3.31 N ATOM 434 CA PRO A 29 -11.237 -3.563 1.241 1.00 4.29 C ATOM 435 C PRO A 29 -12.340 -4.084 0.328 1.00 4.92 C ATOM 436 O PRO A 29 -12.945 -5.120 0.601 1.00 5.65 O ATOM 437 CB PRO A 29 -11.807 -2.539 2.233 1.00 4.65 C ATOM 438 CG PRO A 29 -10.795 -1.446 2.286 1.00 4.03 C ATOM 439 CD PRO A 29 -10.189 -1.395 0.917 1.00 3.18 C ATOM 0 HA PRO A 29 -10.818 -4.449 1.717 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -12.775 -2.164 1.900 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -11.958 -2.984 3.216 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -11.259 -0.494 2.546 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.038 -1.649 3.043 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -10.767 -0.767 0.240 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.175 -0.994 0.936 1.00 3.18 H new ATOM 447 N LYS A 30 -12.595 -3.362 -0.759 1.00 4.89 N ATOM 448 CA LYS A 30 -13.630 -3.755 -1.708 1.00 5.64 C ATOM 449 C LYS A 30 -13.444 -3.058 -3.053 1.00 6.03 C ATOM 450 O LYS A 30 -12.605 -2.168 -3.192 1.00 5.94 O ATOM 451 CB LYS A 30 -15.019 -3.444 -1.139 1.00 5.67 C ATOM 452 CG LYS A 30 -15.095 -2.133 -0.369 1.00 5.27 C ATOM 453 CD LYS A 30 -14.947 -0.928 -1.286 1.00 5.97 C ATOM 454 CE LYS A 30 -15.024 0.374 -0.507 1.00 6.30 C ATOM 455 NZ LYS A 30 -16.333 0.533 0.184 1.00 6.82 N ATOM 0 H LYS A 30 -12.100 -2.504 -1.004 1.00 4.89 H new ATOM 0 HA LYS A 30 -13.544 -4.829 -1.871 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -15.737 -3.414 -1.958 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.321 -4.258 -0.480 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -16.048 -2.075 0.156 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -14.312 -2.111 0.389 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -13.994 -0.984 -1.811 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -15.730 -0.947 -2.044 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -14.220 0.405 0.228 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -14.868 1.213 -1.186 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -16.433 1.513 0.516 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -17.104 0.311 -0.478 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -16.377 -0.114 0.997 1.00 6.82 H new ATOM 469 N LEU A 31 -14.235 -3.473 -4.037 1.00 6.79 N ATOM 470 CA LEU A 31 -14.168 -2.897 -5.374 1.00 7.55 C ATOM 471 C LEU A 31 -15.418 -2.074 -5.671 1.00 7.97 C ATOM 472 O LEU A 31 -15.629 -1.631 -6.800 1.00 8.16 O ATOM 473 CB LEU A 31 -14.017 -4.002 -6.423 1.00 8.52 C ATOM 474 CG LEU A 31 -12.811 -4.924 -6.230 1.00 8.67 C ATOM 475 CD1 LEU A 31 -12.854 -6.071 -7.227 1.00 9.40 C ATOM 476 CD2 LEU A 31 -11.514 -4.142 -6.371 1.00 9.08 C ATOM 0 H LEU A 31 -14.933 -4.210 -3.932 1.00 6.79 H new ATOM 0 HA LEU A 31 -13.298 -2.242 -5.417 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -14.922 -4.609 -6.421 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -13.946 -3.539 -7.407 1.00 8.52 H new ATOM 0 HG LEU A 31 -12.853 -5.341 -5.224 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -11.989 -6.717 -7.076 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -13.767 -6.647 -7.080 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -12.836 -5.672 -8.241 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -10.667 -4.814 -6.231 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -11.464 -3.697 -7.365 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -11.481 -3.354 -5.619 1.00 9.08 H new ATOM 488 N THR A 32 -16.241 -1.869 -4.648 1.00 8.36 N ATOM 489 CA THR A 32 -17.474 -1.107 -4.799 1.00 9.01 C ATOM 490 C THR A 32 -17.264 0.365 -4.456 1.00 9.03 C ATOM 491 O THR A 32 -16.746 0.697 -3.389 1.00 9.14 O ATOM 492 CB THR A 32 -18.596 -1.675 -3.908 1.00 9.92 C ATOM 493 OG1 THR A 32 -18.841 -3.045 -4.245 1.00 10.12 O ATOM 494 CG2 THR A 32 -19.879 -0.874 -4.070 1.00 10.36 C ATOM 0 H THR A 32 -16.076 -2.221 -3.705 1.00 8.36 H new ATOM 0 HA THR A 32 -17.769 -1.191 -5.845 1.00 9.01 H new ATOM 0 HB THR A 32 -18.273 -1.605 -2.869 1.00 9.92 H new ATOM 0 HG1 THR A 32 -19.554 -3.400 -3.674 1.00 10.12 H new ATOM 0 HG21 THR A 32 -20.654 -1.296 -3.431 1.00 10.36 H new ATOM 0 HG22 THR A 32 -19.699 0.163 -3.786 1.00 10.36 H new ATOM 0 HG23 THR A 32 -20.204 -0.914 -5.110 1.00 10.36 H new ATOM 502 N GLU A 33 -17.669 1.241 -5.371 1.00 9.18 N ATOM 503 CA GLU A 33 -17.534 2.680 -5.168 1.00 9.47 C ATOM 504 C GLU A 33 -18.821 3.265 -4.594 1.00 9.55 C ATOM 505 O GLU A 33 -19.857 2.599 -4.563 1.00 10.12 O ATOM 506 CB GLU A 33 -17.192 3.375 -6.488 1.00 9.81 C ATOM 507 CG GLU A 33 -15.973 2.794 -7.186 1.00 10.12 C ATOM 508 CD GLU A 33 -14.721 2.866 -6.334 1.00 10.74 C ATOM 509 OE1 GLU A 33 -14.480 1.924 -5.551 1.00 10.99 O ATOM 510 OE2 GLU A 33 -13.981 3.866 -6.450 1.00 11.13 O ATOM 0 H GLU A 33 -18.094 0.979 -6.261 1.00 9.18 H new ATOM 0 HA GLU A 33 -16.725 2.849 -4.458 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -18.050 3.307 -7.157 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -17.020 4.434 -6.297 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -16.170 1.754 -7.447 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -15.804 3.331 -8.119 1.00 10.12 H new ATOM 517 N ALA A 34 -18.750 4.512 -4.140 1.00 9.20 N ATOM 518 CA ALA A 34 -19.911 5.186 -3.570 1.00 9.51 C ATOM 519 C ALA A 34 -19.907 6.673 -3.918 1.00 9.93 C ATOM 520 O ALA A 34 -18.846 7.272 -4.090 1.00 10.05 O ATOM 521 CB ALA A 34 -19.945 4.993 -2.062 1.00 9.41 C ATOM 0 H ALA A 34 -17.901 5.076 -4.156 1.00 9.20 H new ATOM 0 HA ALA A 34 -20.808 4.742 -4.001 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -20.817 5.501 -1.650 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -20.003 3.929 -1.833 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -19.040 5.410 -1.621 1.00 9.41 H new ATOM 527 N PRO A 35 -21.099 7.294 -4.024 1.00 10.42 N ATOM 528 CA PRO A 35 -21.217 8.718 -4.355 1.00 11.08 C ATOM 529 C PRO A 35 -20.682 9.617 -3.245 1.00 11.60 C ATOM 530 O PRO A 35 -21.455 9.937 -2.318 1.00 11.73 O ATOM 531 CB PRO A 35 -22.723 8.923 -4.535 1.00 11.62 C ATOM 532 CG PRO A 35 -23.354 7.835 -3.737 1.00 11.43 C ATOM 533 CD PRO A 35 -22.418 6.662 -3.830 1.00 10.62 C ATOM 534 OXT PRO A 35 -19.492 9.991 -3.310 1.00 12.05 O ATOM 0 HA PRO A 35 -20.633 8.979 -5.238 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -23.034 9.905 -4.179 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -23.008 8.859 -5.585 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -23.495 8.142 -2.701 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -24.338 7.582 -4.131 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -22.444 6.054 -2.925 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -22.676 6.006 -4.662 1.00 10.62 H new TER 542 PRO A 35