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 Single : A 1 GLU N :NH3+ 177:sc= -0.303 (180deg=-0.384) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ -164:sc= -0.0287 (180deg=-0.366) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -37:sc= 0.666 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -42:sc= 0.151 USER MOD Single : A 15 SER OG : rot 176:sc= -0.113 USER MOD Single : A 19 ASN : amide:sc= -0.707 X(o=-0.71,f=-0.23) USER MOD Single : A 20 ASN : amide:sc= -3.17! K(o=-3.2!,f=-0.42) USER MOD Single : A 23 SER OG : rot 16:sc= 0.00311 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= -0.0389 (180deg=-0.313) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0536 (180deg=-0.28) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.260 -12.445 11.242 1.00 15.27 N ATOM 2 CA GLU A 1 -2.506 -12.198 12.013 1.00 14.98 C ATOM 3 C GLU A 1 -2.212 -11.418 13.293 1.00 13.99 C ATOM 4 O GLU A 1 -3.123 -10.895 13.935 1.00 13.83 O ATOM 5 CB GLU A 1 -3.188 -13.526 12.357 1.00 15.53 C ATOM 6 CG GLU A 1 -2.329 -14.455 13.200 1.00 16.05 C ATOM 7 CD GLU A 1 -3.012 -15.778 13.487 1.00 16.72 C ATOM 8 OE1 GLU A 1 -3.757 -15.858 14.486 1.00 17.28 O ATOM 9 OE2 GLU A 1 -2.803 -16.735 12.712 1.00 16.78 O ATOM 0 H1 GLU A 1 -1.479 -13.020 10.403 1.00 15.27 H new ATOM 0 H2 GLU A 1 -0.851 -11.537 10.942 1.00 15.27 H new ATOM 0 H3 GLU A 1 -0.576 -12.952 11.840 1.00 15.27 H new ATOM 0 HA GLU A 1 -3.175 -11.602 11.392 1.00 14.98 H new ATOM 0 HB2 GLU A 1 -4.116 -13.320 12.891 1.00 15.53 H new ATOM 0 HB3 GLU A 1 -3.458 -14.035 11.432 1.00 15.53 H new ATOM 0 HG2 GLU A 1 -1.387 -14.641 12.684 1.00 16.05 H new ATOM 0 HG3 GLU A 1 -2.085 -13.964 14.142 1.00 16.05 H new ATOM 18 N HIS A 2 -0.935 -11.348 13.660 1.00 13.48 N ATOM 19 CA HIS A 2 -0.524 -10.630 14.863 1.00 12.64 C ATOM 20 C HIS A 2 -0.007 -9.237 14.514 1.00 11.78 C ATOM 21 O HIS A 2 0.117 -8.886 13.341 1.00 11.80 O ATOM 22 CB HIS A 2 0.555 -11.415 15.612 1.00 12.91 C ATOM 23 CG HIS A 2 0.090 -12.747 16.111 1.00 13.37 C ATOM 24 ND1 HIS A 2 0.467 -13.943 15.533 1.00 13.89 N ATOM 25 CD2 HIS A 2 -0.721 -13.071 17.145 1.00 13.58 C ATOM 26 CE1 HIS A 2 -0.093 -14.943 16.189 1.00 14.38 C ATOM 27 NE2 HIS A 2 -0.819 -14.440 17.172 1.00 14.21 N ATOM 0 H HIS A 2 -0.169 -11.779 13.143 1.00 13.48 H new ATOM 0 HA HIS A 2 -1.397 -10.525 15.508 1.00 12.64 H new ATOM 0 HB2 HIS A 2 1.410 -11.562 14.952 1.00 12.91 H new ATOM 0 HB3 HIS A 2 0.904 -10.821 16.457 1.00 12.91 H new ATOM 0 HD2 HIS A 2 -1.202 -12.381 17.823 1.00 13.58 H new ATOM 0 HE1 HIS A 2 0.023 -15.992 15.961 1.00 14.38 H new ATOM 0 HE2 HIS A 2 -1.364 -14.982 17.843 1.00 14.21 H new ATOM 36 N LYS A 3 0.293 -8.449 15.543 1.00 11.20 N ATOM 37 CA LYS A 3 0.794 -7.092 15.349 1.00 10.50 C ATOM 38 C LYS A 3 2.131 -6.893 16.058 1.00 9.62 C ATOM 39 O LYS A 3 2.734 -5.824 15.973 1.00 9.65 O ATOM 40 CB LYS A 3 -0.223 -6.074 15.866 1.00 10.77 C ATOM 41 CG LYS A 3 -1.556 -6.113 15.133 1.00 11.31 C ATOM 42 CD LYS A 3 -1.417 -5.672 13.681 1.00 11.73 C ATOM 43 CE LYS A 3 -1.001 -4.213 13.572 1.00 12.03 C ATOM 44 NZ LYS A 3 -1.968 -3.308 14.250 1.00 12.33 N ATOM 0 H LYS A 3 0.198 -8.727 16.520 1.00 11.20 H new ATOM 0 HA LYS A 3 0.945 -6.939 14.280 1.00 10.50 H new ATOM 0 HB2 LYS A 3 -0.397 -6.254 16.927 1.00 10.77 H new ATOM 0 HB3 LYS A 3 0.201 -5.074 15.778 1.00 10.77 H new ATOM 0 HG2 LYS A 3 -1.961 -7.124 15.168 1.00 11.31 H new ATOM 0 HG3 LYS A 3 -2.270 -5.466 15.643 1.00 11.31 H new ATOM 0 HD2 LYS A 3 -0.680 -6.299 13.180 1.00 11.73 H new ATOM 0 HD3 LYS A 3 -2.365 -5.819 13.164 1.00 11.73 H new ATOM 0 HE2 LYS A 3 -0.012 -4.084 14.013 1.00 12.03 H new ATOM 0 HE3 LYS A 3 -0.920 -3.936 12.521 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 -1.810 -2.330 13.933 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 -2.939 -3.596 14.012 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 -1.833 -3.364 15.280 1.00 12.33 H new ATOM 58 N HIS A 4 2.588 -7.927 16.757 1.00 9.05 N ATOM 59 CA HIS A 4 3.853 -7.861 17.480 1.00 8.40 C ATOM 60 C HIS A 4 5.008 -8.328 16.601 1.00 7.61 C ATOM 61 O HIS A 4 6.121 -7.808 16.691 1.00 7.52 O ATOM 62 CB HIS A 4 3.784 -8.712 18.749 1.00 8.77 C ATOM 63 CG HIS A 4 5.019 -8.630 19.593 1.00 9.39 C ATOM 64 ND1 HIS A 4 6.029 -9.569 19.543 1.00 10.04 N ATOM 65 CD2 HIS A 4 5.404 -7.715 20.512 1.00 9.70 C ATOM 66 CE1 HIS A 4 6.981 -9.234 20.396 1.00 10.69 C ATOM 67 NE2 HIS A 4 6.626 -8.113 20.996 1.00 10.51 N ATOM 0 H HIS A 4 2.102 -8.820 16.838 1.00 9.05 H new ATOM 0 HA HIS A 4 4.030 -6.822 17.758 1.00 8.40 H new ATOM 0 HB2 HIS A 4 2.926 -8.395 19.343 1.00 8.77 H new ATOM 0 HB3 HIS A 4 3.613 -9.752 18.470 1.00 8.77 H new ATOM 0 HD2 HIS A 4 4.853 -6.835 20.810 1.00 9.70 H new ATOM 0 HE1 HIS A 4 7.894 -9.784 20.572 1.00 10.69 H new ATOM 0 HE2 HIS A 4 7.171 -7.622 21.705 1.00 10.51 H new ATOM 76 N SER A 5 4.738 -9.313 15.751 1.00 7.34 N ATOM 77 CA SER A 5 5.753 -9.852 14.853 1.00 6.91 C ATOM 78 C SER A 5 5.551 -9.336 13.433 1.00 6.12 C ATOM 79 O SER A 5 6.217 -9.785 12.499 1.00 6.42 O ATOM 80 CB SER A 5 5.715 -11.381 14.863 1.00 7.32 C ATOM 81 OG SER A 5 5.962 -11.891 16.161 1.00 7.44 O ATOM 0 H SER A 5 3.823 -9.755 15.665 1.00 7.34 H new ATOM 0 HA SER A 5 6.729 -9.519 15.207 1.00 6.91 H new ATOM 0 HB2 SER A 5 4.742 -11.725 14.513 1.00 7.32 H new ATOM 0 HB3 SER A 5 6.459 -11.770 14.169 1.00 7.32 H new ATOM 0 HG SER A 5 5.930 -12.870 16.139 1.00 7.44 H new ATOM 87 N ASP A 6 4.630 -8.392 13.280 1.00 5.43 N ATOM 88 CA ASP A 6 4.338 -7.813 11.974 1.00 5.01 C ATOM 89 C ASP A 6 4.317 -6.291 12.048 1.00 4.26 C ATOM 90 O ASP A 6 3.348 -5.696 12.520 1.00 4.66 O ATOM 91 CB ASP A 6 2.995 -8.328 11.451 1.00 5.54 C ATOM 92 CG ASP A 6 2.662 -7.777 10.079 1.00 5.91 C ATOM 93 OD1 ASP A 6 3.051 -8.410 9.075 1.00 6.35 O ATOM 94 OD2 ASP A 6 2.011 -6.714 10.008 1.00 6.08 O ATOM 0 H ASP A 6 4.072 -8.011 14.044 1.00 5.43 H new ATOM 0 HA ASP A 6 5.127 -8.116 11.286 1.00 5.01 H new ATOM 0 HB2 ASP A 6 3.018 -9.417 11.407 1.00 5.54 H new ATOM 0 HB3 ASP A 6 2.206 -8.054 12.151 1.00 5.54 H new ATOM 99 N GLU A 7 5.393 -5.668 11.575 1.00 3.45 N ATOM 100 CA GLU A 7 5.511 -4.215 11.584 1.00 3.22 C ATOM 101 C GLU A 7 6.805 -3.808 10.903 1.00 2.97 C ATOM 102 O GLU A 7 7.892 -4.134 11.381 1.00 3.71 O ATOM 103 CB GLU A 7 5.464 -3.671 13.016 1.00 3.63 C ATOM 104 CG GLU A 7 6.466 -4.322 13.956 1.00 4.33 C ATOM 105 CD GLU A 7 6.276 -3.895 15.399 1.00 5.14 C ATOM 106 OE1 GLU A 7 6.624 -2.740 15.728 1.00 5.53 O ATOM 107 OE2 GLU A 7 5.776 -4.713 16.200 1.00 5.70 O ATOM 0 H GLU A 7 6.199 -6.151 11.179 1.00 3.45 H new ATOM 0 HA GLU A 7 4.668 -3.790 11.039 1.00 3.22 H new ATOM 0 HB2 GLU A 7 5.648 -2.597 12.992 1.00 3.63 H new ATOM 0 HB3 GLU A 7 4.460 -3.814 13.416 1.00 3.63 H new ATOM 0 HG2 GLU A 7 6.372 -5.406 13.887 1.00 4.33 H new ATOM 0 HG3 GLU A 7 7.477 -4.068 13.636 1.00 4.33 H new ATOM 114 N SER A 8 6.690 -3.109 9.777 1.00 2.36 N ATOM 115 CA SER A 8 7.863 -2.705 9.025 1.00 2.62 C ATOM 116 C SER A 8 8.572 -3.961 8.543 1.00 2.63 C ATOM 117 O SER A 8 9.717 -3.917 8.091 1.00 3.28 O ATOM 118 CB SER A 8 8.803 -1.850 9.882 1.00 2.95 C ATOM 119 OG SER A 8 9.900 -1.376 9.121 1.00 3.33 O ATOM 0 H SER A 8 5.801 -2.815 9.372 1.00 2.36 H new ATOM 0 HA SER A 8 7.560 -2.094 8.175 1.00 2.62 H new ATOM 0 HB2 SER A 8 8.253 -1.006 10.298 1.00 2.95 H new ATOM 0 HB3 SER A 8 9.168 -2.438 10.724 1.00 2.95 H new ATOM 0 HG SER A 8 10.177 -2.065 8.482 1.00 3.33 H new ATOM 125 N THR A 9 7.857 -5.086 8.653 1.00 2.59 N ATOM 126 CA THR A 9 8.374 -6.382 8.241 1.00 3.39 C ATOM 127 C THR A 9 8.949 -6.296 6.834 1.00 3.10 C ATOM 128 O THR A 9 9.889 -7.010 6.482 1.00 3.89 O ATOM 129 CB THR A 9 7.274 -7.461 8.271 1.00 4.51 C ATOM 130 OG1 THR A 9 7.781 -8.692 7.741 1.00 5.10 O ATOM 131 CG2 THR A 9 6.057 -7.023 7.468 1.00 5.26 C ATOM 0 H THR A 9 6.909 -5.117 9.029 1.00 2.59 H new ATOM 0 HA THR A 9 9.157 -6.662 8.945 1.00 3.39 H new ATOM 0 HB THR A 9 6.971 -7.607 9.308 1.00 4.51 H new ATOM 0 HG1 THR A 9 7.077 -9.373 7.765 1.00 5.10 H new ATOM 0 HG21 THR A 9 5.296 -7.803 7.506 1.00 5.26 H new ATOM 0 HG22 THR A 9 5.654 -6.102 7.890 1.00 5.26 H new ATOM 0 HG23 THR A 9 6.348 -6.850 6.432 1.00 5.26 H new ATOM 139 N SER A 10 8.363 -5.408 6.039 1.00 2.28 N ATOM 140 CA SER A 10 8.789 -5.191 4.665 1.00 2.28 C ATOM 141 C SER A 10 8.236 -3.871 4.154 1.00 1.71 C ATOM 142 O SER A 10 8.474 -3.492 3.007 1.00 2.23 O ATOM 143 CB SER A 10 8.299 -6.326 3.763 1.00 2.92 C ATOM 144 OG SER A 10 8.996 -6.334 2.530 1.00 3.45 O ATOM 0 H SER A 10 7.581 -4.821 6.329 1.00 2.28 H new ATOM 0 HA SER A 10 9.879 -5.166 4.644 1.00 2.28 H new ATOM 0 HB2 SER A 10 8.437 -7.282 4.268 1.00 2.92 H new ATOM 0 HB3 SER A 10 7.230 -6.214 3.580 1.00 2.92 H new ATOM 0 HG SER A 10 9.096 -5.415 2.205 1.00 3.45 H new ATOM 150 N GLU A 11 7.489 -3.175 5.016 1.00 1.42 N ATOM 151 CA GLU A 11 6.880 -1.901 4.657 1.00 2.28 C ATOM 152 C GLU A 11 5.803 -2.119 3.605 1.00 2.62 C ATOM 153 O GLU A 11 5.968 -2.926 2.692 1.00 3.53 O ATOM 154 CB GLU A 11 7.929 -0.918 4.133 1.00 3.16 C ATOM 155 CG GLU A 11 9.103 -0.718 5.076 1.00 4.08 C ATOM 156 CD GLU A 11 10.121 0.270 4.538 1.00 4.88 C ATOM 157 OE1 GLU A 11 9.949 1.484 4.771 1.00 5.13 O ATOM 158 OE2 GLU A 11 11.088 -0.172 3.882 1.00 5.55 O ATOM 0 H GLU A 11 7.294 -3.478 5.970 1.00 1.42 H new ATOM 0 HA GLU A 11 6.430 -1.474 5.553 1.00 2.28 H new ATOM 0 HB2 GLU A 11 8.302 -1.276 3.173 1.00 3.16 H new ATOM 0 HB3 GLU A 11 7.453 0.045 3.951 1.00 3.16 H new ATOM 0 HG2 GLU A 11 8.735 -0.366 6.040 1.00 4.08 H new ATOM 0 HG3 GLU A 11 9.590 -1.677 5.252 1.00 4.08 H new HETATM 165 N SEP A 12 4.697 -1.405 3.743 1.00 2.45 N HETATM 166 CA SEP A 12 3.595 -1.527 2.801 1.00 3.26 C HETATM 167 CB SEP A 12 2.377 -0.760 3.312 1.00 4.22 C HETATM 168 OG SEP A 12 1.886 -1.330 4.513 1.00 4.96 O HETATM 169 C SEP A 12 4.007 -1.013 1.427 1.00 3.29 C HETATM 170 O SEP A 12 3.729 0.135 1.074 1.00 4.19 O HETATM 171 P SEP A 12 1.490 -0.154 5.539 1.00 5.87 P HETATM 172 O1P SEP A 12 0.211 0.636 4.962 1.00 6.41 O HETATM 173 O2P SEP A 12 0.956 -0.812 6.908 1.00 6.24 O HETATM 174 O3P SEP A 12 2.825 0.629 5.981 1.00 6.47 O HETATM 0 HB3 SEP A 12 2.645 0.283 3.483 1.00 4.22 H new HETATM 0 HB2 SEP A 12 1.593 -0.768 2.554 1.00 4.22 H new HETATM 0 HA SEP A 12 3.332 -2.581 2.709 1.00 3.26 H new HETATM 0 H SEP A 12 4.579 -0.862 4.599 1.00 2.45 H new ATOM 179 N PHE A 13 4.687 -1.866 0.662 1.00 2.48 N ATOM 180 CA PHE A 13 5.144 -1.498 -0.674 1.00 2.60 C ATOM 181 C PHE A 13 5.783 -2.682 -1.379 1.00 2.06 C ATOM 182 O PHE A 13 5.151 -3.375 -2.176 1.00 2.38 O ATOM 183 CB PHE A 13 6.136 -0.334 -0.592 1.00 3.45 C ATOM 184 CG PHE A 13 6.544 0.214 -1.931 1.00 4.04 C ATOM 185 CD1 PHE A 13 5.758 1.154 -2.581 1.00 4.44 C ATOM 186 CD2 PHE A 13 7.712 -0.212 -2.542 1.00 4.66 C ATOM 187 CE1 PHE A 13 6.129 1.656 -3.814 1.00 5.33 C ATOM 188 CE2 PHE A 13 8.090 0.287 -3.774 1.00 5.49 C ATOM 189 CZ PHE A 13 7.299 1.232 -4.406 1.00 5.79 C ATOM 0 H PHE A 13 4.932 -2.815 0.945 1.00 2.48 H new ATOM 0 HA PHE A 13 4.276 -1.186 -1.254 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.692 0.468 -0.002 1.00 3.45 H new ATOM 0 HB3 PHE A 13 7.027 -0.666 -0.059 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.845 1.498 -2.118 1.00 4.44 H new ATOM 0 HD2 PHE A 13 8.335 -0.944 -2.049 1.00 4.66 H new ATOM 0 HE1 PHE A 13 5.502 2.380 -4.313 1.00 5.33 H new ATOM 0 HE2 PHE A 13 8.999 -0.059 -4.243 1.00 5.49 H new ATOM 0 HZ PHE A 13 7.599 1.636 -5.362 1.00 5.79 H new ATOM 199 N GLU A 14 7.042 -2.891 -1.070 1.00 2.04 N ATOM 200 CA GLU A 14 7.823 -3.976 -1.650 1.00 2.10 C ATOM 201 C GLU A 14 7.440 -5.327 -1.045 1.00 2.18 C ATOM 202 O GLU A 14 8.098 -6.338 -1.293 1.00 2.76 O ATOM 203 CB GLU A 14 9.314 -3.714 -1.433 1.00 2.40 C ATOM 204 CG GLU A 14 10.219 -4.564 -2.310 1.00 3.05 C ATOM 205 CD GLU A 14 11.691 -4.271 -2.088 1.00 3.61 C ATOM 206 OE1 GLU A 14 12.297 -4.915 -1.206 1.00 3.89 O ATOM 207 OE2 GLU A 14 12.235 -3.396 -2.793 1.00 4.14 O ATOM 0 H GLU A 14 7.561 -2.315 -0.408 1.00 2.04 H new ATOM 0 HA GLU A 14 7.608 -4.013 -2.718 1.00 2.10 H new ATOM 0 HB2 GLU A 14 9.521 -2.661 -1.626 1.00 2.40 H new ATOM 0 HB3 GLU A 14 9.558 -3.900 -0.387 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.028 -5.618 -2.109 1.00 3.05 H new ATOM 0 HG3 GLU A 14 9.972 -4.390 -3.357 1.00 3.05 H new ATOM 214 N SER A 15 6.373 -5.341 -0.254 1.00 2.07 N ATOM 215 CA SER A 15 5.909 -6.569 0.387 1.00 2.41 C ATOM 216 C SER A 15 5.548 -7.635 -0.647 1.00 1.74 C ATOM 217 O SER A 15 5.694 -7.425 -1.851 1.00 1.50 O ATOM 218 CB SER A 15 4.701 -6.276 1.278 1.00 3.26 C ATOM 219 OG SER A 15 4.328 -7.418 2.028 1.00 3.94 O ATOM 0 H SER A 15 5.812 -4.516 -0.040 1.00 2.07 H new ATOM 0 HA SER A 15 6.724 -6.954 1.000 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.936 -5.454 1.955 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.862 -5.952 0.662 1.00 3.26 H new ATOM 0 HG SER A 15 3.592 -7.186 2.633 1.00 3.94 H new ATOM 225 N ILE A 16 5.074 -8.780 -0.160 1.00 1.74 N ATOM 226 CA ILE A 16 4.691 -9.891 -1.029 1.00 1.55 C ATOM 227 C ILE A 16 3.707 -9.435 -2.104 1.00 1.46 C ATOM 228 O ILE A 16 3.956 -9.602 -3.298 1.00 1.88 O ATOM 229 CB ILE A 16 4.052 -11.041 -0.221 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.017 -11.541 0.856 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.647 -12.182 -1.145 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.375 -12.482 1.854 1.00 2.80 C ATOM 0 H ILE A 16 4.946 -8.963 0.835 1.00 1.74 H new ATOM 0 HA ILE A 16 5.604 -10.251 -1.504 1.00 1.55 H new ATOM 0 HB ILE A 16 3.156 -10.660 0.269 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.853 -12.049 0.376 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.429 -10.684 1.390 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.198 -12.984 -0.558 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.924 -11.819 -1.876 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.528 -12.561 -1.663 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.117 -12.796 2.588 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.557 -11.971 2.362 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.988 -13.357 1.332 1.00 2.80 H new ATOM 244 N ALA A 17 2.589 -8.863 -1.664 1.00 1.37 N ATOM 245 CA ALA A 17 1.562 -8.377 -2.581 1.00 1.86 C ATOM 246 C ALA A 17 1.054 -9.493 -3.490 1.00 1.46 C ATOM 247 O ALA A 17 1.369 -10.664 -3.284 1.00 1.81 O ATOM 248 CB ALA A 17 2.095 -7.216 -3.407 1.00 2.89 C ATOM 0 H ALA A 17 2.371 -8.725 -0.677 1.00 1.37 H new ATOM 0 HA ALA A 17 0.720 -8.026 -1.985 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.318 -6.865 -4.086 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.392 -6.403 -2.744 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.958 -7.546 -3.984 1.00 2.89 H new ATOM 254 N ASP A 18 0.256 -9.114 -4.489 1.00 1.71 N ATOM 255 CA ASP A 18 -0.313 -10.069 -5.441 1.00 1.87 C ATOM 256 C ASP A 18 -1.308 -10.996 -4.756 1.00 1.91 C ATOM 257 O ASP A 18 -1.887 -11.884 -5.384 1.00 2.38 O ATOM 258 CB ASP A 18 0.790 -10.887 -6.119 1.00 2.38 C ATOM 259 CG ASP A 18 1.814 -10.010 -6.811 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.586 -9.642 -7.983 1.00 3.80 O ATOM 261 OD2 ASP A 18 2.844 -9.689 -6.181 1.00 3.72 O ATOM 0 H ASP A 18 -0.012 -8.145 -4.660 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.842 -9.499 -6.205 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.290 -11.507 -5.374 1.00 2.38 H new ATOM 0 HB3 ASP A 18 0.342 -11.563 -6.848 1.00 2.38 H new ATOM 266 N ASN A 19 -1.504 -10.768 -3.466 1.00 1.61 N ATOM 267 CA ASN A 19 -2.417 -11.557 -2.660 1.00 1.80 C ATOM 268 C ASN A 19 -2.480 -11.000 -1.243 1.00 1.58 C ATOM 269 O ASN A 19 -3.247 -11.479 -0.406 1.00 1.87 O ATOM 270 CB ASN A 19 -1.959 -13.010 -2.625 1.00 2.11 C ATOM 271 CG ASN A 19 -0.623 -13.185 -1.932 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.559 -13.369 -0.716 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.458 -13.130 -2.705 1.00 2.02 N ATOM 0 H ASN A 19 -1.031 -10.027 -2.949 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.411 -11.507 -3.105 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.711 -13.611 -2.114 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.887 -13.389 -3.645 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.385 -13.242 -2.294 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.360 -12.976 -3.708 1.00 2.02 H new ATOM 280 N ASN A 20 -1.665 -9.980 -0.986 1.00 1.29 N ATOM 281 CA ASN A 20 -1.612 -9.349 0.328 1.00 1.36 C ATOM 282 C ASN A 20 -1.941 -7.863 0.226 1.00 1.25 C ATOM 283 O ASN A 20 -2.788 -7.350 0.958 1.00 1.53 O ATOM 284 CB ASN A 20 -0.220 -9.533 0.944 1.00 1.61 C ATOM 285 CG ASN A 20 -0.238 -9.505 2.461 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.526 -10.213 3.116 1.00 2.53 O ATOM 287 ND2 ASN A 20 -1.106 -8.677 3.027 1.00 2.02 N ATOM 0 H ASN A 20 -1.031 -9.573 -1.673 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.354 -9.826 0.968 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.198 -10.482 0.608 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.440 -8.747 0.579 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -1.158 -8.610 4.043 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -1.721 -8.108 2.446 1.00 2.02 H new ATOM 294 N ASP A 21 -1.270 -7.182 -0.698 1.00 1.13 N ATOM 295 CA ASP A 21 -1.468 -5.750 -0.907 1.00 1.25 C ATOM 296 C ASP A 21 -2.930 -5.423 -1.201 1.00 1.18 C ATOM 297 O ASP A 21 -3.353 -4.275 -1.081 1.00 1.35 O ATOM 298 CB ASP A 21 -0.591 -5.263 -2.062 1.00 1.55 C ATOM 299 CG ASP A 21 -1.073 -5.775 -3.405 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.202 -7.007 -3.560 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.320 -4.943 -4.303 1.00 2.98 O ATOM 0 H ASP A 21 -0.579 -7.602 -1.319 1.00 1.13 H new ATOM 0 HA ASP A 21 -1.184 -5.238 0.012 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.581 -4.173 -2.073 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.436 -5.589 -1.898 1.00 1.55 H new ATOM 306 N ASP A 22 -3.695 -6.437 -1.591 1.00 1.15 N ATOM 307 CA ASP A 22 -5.105 -6.260 -1.912 1.00 1.37 C ATOM 308 C ASP A 22 -5.874 -5.632 -0.749 1.00 1.28 C ATOM 309 O ASP A 22 -6.844 -4.906 -0.958 1.00 1.60 O ATOM 310 CB ASP A 22 -5.721 -7.608 -2.277 1.00 1.75 C ATOM 311 CG ASP A 22 -7.019 -7.463 -3.047 1.00 2.48 C ATOM 312 OD1 ASP A 22 -8.083 -7.350 -2.401 1.00 3.05 O ATOM 313 OD2 ASP A 22 -6.973 -7.463 -4.293 1.00 2.91 O ATOM 0 H ASP A 22 -3.359 -7.395 -1.693 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.175 -5.580 -2.761 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -5.010 -8.179 -2.874 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.904 -8.179 -1.367 1.00 1.75 H new ATOM 318 N SER A 23 -5.432 -5.914 0.474 1.00 1.06 N ATOM 319 CA SER A 23 -6.083 -5.389 1.665 1.00 1.28 C ATOM 320 C SER A 23 -5.060 -4.959 2.714 1.00 1.19 C ATOM 321 O SER A 23 -5.425 -4.555 3.818 1.00 1.48 O ATOM 322 CB SER A 23 -7.009 -6.447 2.255 1.00 1.69 C ATOM 323 OG SER A 23 -8.223 -6.528 1.531 1.00 1.83 O ATOM 0 H SER A 23 -4.623 -6.505 0.664 1.00 1.06 H new ATOM 0 HA SER A 23 -6.662 -4.512 1.375 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.511 -7.416 2.244 1.00 1.69 H new ATOM 0 HB3 SER A 23 -7.220 -6.209 3.298 1.00 1.69 H new ATOM 0 HG SER A 23 -8.121 -6.074 0.669 1.00 1.83 H new ATOM 329 N TYR A 24 -3.783 -5.052 2.362 1.00 1.12 N ATOM 330 CA TYR A 24 -2.708 -4.681 3.269 1.00 1.37 C ATOM 331 C TYR A 24 -2.060 -3.370 2.833 1.00 1.32 C ATOM 332 O TYR A 24 -1.677 -2.548 3.666 1.00 1.59 O ATOM 333 CB TYR A 24 -1.679 -5.810 3.316 1.00 1.87 C ATOM 334 CG TYR A 24 -0.315 -5.409 3.821 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.175 -4.845 5.079 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.825 -5.583 3.047 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.060 -4.465 5.556 1.00 2.53 C ATOM 338 CE2 TYR A 24 2.068 -5.207 3.519 1.00 2.56 C ATOM 339 CZ TYR A 24 2.209 -4.693 4.730 1.00 2.61 C ATOM 340 OH TYR A 24 3.415 -4.269 5.249 1.00 3.15 O ATOM 0 H TYR A 24 -3.468 -5.383 1.450 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.116 -4.528 4.268 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.065 -6.607 3.951 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.571 -6.225 2.314 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.049 -4.701 5.696 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.739 -6.018 2.062 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.160 -4.006 6.529 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.937 -5.334 2.890 1.00 2.56 H new ATOM 0 HH TYR A 24 4.133 -4.470 4.613 1.00 3.15 H new ATOM 350 N PHE A 25 -1.946 -3.182 1.524 1.00 1.15 N ATOM 351 CA PHE A 25 -1.358 -1.968 0.973 1.00 1.31 C ATOM 352 C PHE A 25 -2.429 -1.106 0.316 1.00 1.30 C ATOM 353 O PHE A 25 -2.270 0.108 0.178 1.00 1.54 O ATOM 354 CB PHE A 25 -0.267 -2.319 -0.043 1.00 1.50 C ATOM 355 CG PHE A 25 0.232 -1.132 -0.821 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.017 -0.169 -0.209 1.00 3.02 C ATOM 357 CD2 PHE A 25 -0.090 -0.979 -2.158 1.00 3.40 C ATOM 358 CE1 PHE A 25 1.472 0.925 -0.918 1.00 4.06 C ATOM 359 CE2 PHE A 25 0.360 0.115 -2.873 1.00 4.43 C ATOM 360 CZ PHE A 25 1.143 1.068 -2.253 1.00 4.66 C ATOM 0 H PHE A 25 -2.254 -3.856 0.823 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.909 -1.402 1.789 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.571 -2.779 0.480 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.655 -3.063 -0.739 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.276 -0.275 0.834 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -0.700 -1.723 -2.649 1.00 3.40 H new ATOM 0 HE1 PHE A 25 2.085 1.669 -0.430 1.00 4.06 H new ATOM 0 HE2 PHE A 25 0.099 0.224 -3.915 1.00 4.43 H new ATOM 0 HZ PHE A 25 1.498 1.923 -2.809 1.00 4.66 H new ATOM 370 N GLN A 26 -3.525 -1.741 -0.083 1.00 1.20 N ATOM 371 CA GLN A 26 -4.623 -1.038 -0.732 1.00 1.44 C ATOM 372 C GLN A 26 -5.857 -0.997 0.166 1.00 1.38 C ATOM 373 O GLN A 26 -6.216 0.059 0.687 1.00 1.69 O ATOM 374 CB GLN A 26 -4.967 -1.710 -2.064 1.00 1.78 C ATOM 375 CG GLN A 26 -6.044 -0.981 -2.850 1.00 2.32 C ATOM 376 CD GLN A 26 -6.343 -1.633 -4.186 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.474 -2.255 -4.795 1.00 2.84 O ATOM 378 NE2 GLN A 26 -7.580 -1.486 -4.651 1.00 3.30 N ATOM 0 H GLN A 26 -3.676 -2.743 0.032 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.303 -0.013 -0.920 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.065 -1.775 -2.673 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.296 -2.731 -1.872 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -6.958 -0.944 -2.257 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.730 0.050 -3.016 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -8.269 -0.962 -4.111 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.840 -1.898 -5.547 1.00 3.30 H new ATOM 387 N ARG A 27 -6.495 -2.153 0.348 1.00 1.20 N ATOM 388 CA ARG A 27 -7.693 -2.251 1.177 1.00 1.45 C ATOM 389 C ARG A 27 -8.688 -1.142 0.839 1.00 1.35 C ATOM 390 O ARG A 27 -9.140 -0.410 1.718 1.00 1.64 O ATOM 391 CB ARG A 27 -7.312 -2.192 2.661 1.00 2.15 C ATOM 392 CG ARG A 27 -8.162 -3.089 3.552 1.00 3.08 C ATOM 393 CD ARG A 27 -9.603 -2.610 3.632 1.00 3.84 C ATOM 394 NE ARG A 27 -9.709 -1.286 4.236 1.00 4.47 N ATOM 395 CZ ARG A 27 -10.861 -0.644 4.408 1.00 5.31 C ATOM 396 NH1 ARG A 27 -12.000 -1.205 4.023 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.874 0.559 4.966 1.00 6.11 N ATOM 0 H ARG A 27 -6.200 -3.036 -0.069 1.00 1.20 H new ATOM 0 HA ARG A 27 -8.173 -3.207 0.971 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.265 -2.476 2.769 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.400 -1.163 3.008 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.140 -4.109 3.167 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.733 -3.117 4.554 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -10.033 -2.587 2.631 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -10.189 -3.321 4.214 1.00 3.84 H new ATOM 0 HE ARG A 27 -8.852 -0.827 4.544 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -11.993 -2.130 3.594 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.882 -0.711 4.156 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.000 0.993 5.264 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.758 1.051 5.098 1.00 6.11 H new ATOM 411 N LYS A 28 -9.021 -1.028 -0.444 1.00 1.90 N ATOM 412 CA LYS A 28 -9.961 -0.014 -0.913 1.00 2.55 C ATOM 413 C LYS A 28 -9.599 1.376 -0.385 1.00 3.14 C ATOM 414 O LYS A 28 -10.062 1.781 0.682 1.00 3.92 O ATOM 415 CB LYS A 28 -11.384 -0.387 -0.500 1.00 3.38 C ATOM 416 CG LYS A 28 -11.966 -1.501 -1.347 1.00 3.76 C ATOM 417 CD LYS A 28 -12.377 -0.994 -2.719 1.00 3.80 C ATOM 418 CE LYS A 28 -12.992 -2.100 -3.561 1.00 4.73 C ATOM 419 NZ LYS A 28 -14.184 -2.703 -2.903 1.00 5.48 N ATOM 0 H LYS A 28 -8.652 -1.629 -1.181 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.902 0.021 -2.001 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -11.386 -0.693 0.546 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -12.022 0.493 -0.576 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -11.232 -2.299 -1.457 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -12.831 -1.931 -0.842 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -13.093 -0.180 -2.608 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -11.507 -0.585 -3.233 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -13.278 -1.699 -4.533 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -12.247 -2.875 -3.742 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -14.728 -3.248 -3.602 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -13.875 -3.334 -2.136 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -14.783 -1.949 -2.510 1.00 5.48 H new ATOM 433 N PRO A 29 -8.764 2.129 -1.129 1.00 3.31 N ATOM 434 CA PRO A 29 -8.335 3.472 -0.726 1.00 4.29 C ATOM 435 C PRO A 29 -9.457 4.500 -0.826 1.00 4.92 C ATOM 436 O PRO A 29 -10.625 4.145 -0.988 1.00 5.65 O ATOM 437 CB PRO A 29 -7.215 3.818 -1.723 1.00 4.65 C ATOM 438 CG PRO A 29 -6.901 2.543 -2.433 1.00 4.03 C ATOM 439 CD PRO A 29 -8.165 1.740 -2.412 1.00 3.18 C ATOM 0 HA PRO A 29 -8.018 3.490 0.317 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -7.538 4.588 -2.424 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -6.337 4.206 -1.207 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -6.577 2.735 -3.456 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -6.091 2.009 -1.937 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -8.814 1.982 -3.253 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -7.967 0.669 -2.460 1.00 3.18 H new ATOM 447 N LYS A 30 -9.087 5.775 -0.719 1.00 4.89 N ATOM 448 CA LYS A 30 -10.046 6.873 -0.800 1.00 5.64 C ATOM 449 C LYS A 30 -11.055 6.810 0.343 1.00 6.03 C ATOM 450 O LYS A 30 -11.041 5.880 1.149 1.00 5.94 O ATOM 451 CB LYS A 30 -10.775 6.842 -2.144 1.00 5.67 C ATOM 452 CG LYS A 30 -9.840 6.775 -3.343 1.00 5.27 C ATOM 453 CD LYS A 30 -8.990 8.031 -3.460 1.00 5.97 C ATOM 454 CE LYS A 30 -8.092 7.980 -4.686 1.00 6.30 C ATOM 455 NZ LYS A 30 -7.206 6.784 -4.673 1.00 6.82 N ATOM 0 H LYS A 30 -8.122 6.073 -0.575 1.00 4.89 H new ATOM 0 HA LYS A 30 -9.493 7.808 -0.715 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -11.443 5.981 -2.166 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -11.399 7.731 -2.230 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -9.192 5.903 -3.252 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -10.424 6.644 -4.254 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -9.637 8.906 -3.517 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -8.379 8.144 -2.564 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -8.706 7.967 -5.586 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -7.483 8.883 -4.728 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -6.465 6.893 -5.395 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -6.765 6.689 -3.736 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -7.768 5.933 -4.879 1.00 6.82 H new ATOM 469 N LEU A 31 -11.929 7.811 0.410 1.00 6.79 N ATOM 470 CA LEU A 31 -12.945 7.870 1.455 1.00 7.55 C ATOM 471 C LEU A 31 -14.309 7.464 0.911 1.00 7.97 C ATOM 472 O LEU A 31 -14.851 6.424 1.288 1.00 8.16 O ATOM 473 CB LEU A 31 -13.022 9.280 2.052 1.00 8.52 C ATOM 474 CG LEU A 31 -11.820 9.696 2.903 1.00 8.67 C ATOM 475 CD1 LEU A 31 -10.628 10.037 2.022 1.00 9.40 C ATOM 476 CD2 LEU A 31 -12.183 10.876 3.789 1.00 9.08 C ATOM 0 H LEU A 31 -11.953 8.591 -0.247 1.00 6.79 H new ATOM 0 HA LEU A 31 -12.660 7.168 2.239 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -13.135 9.996 1.238 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -13.921 9.349 2.664 1.00 8.52 H new ATOM 0 HG LEU A 31 -11.543 8.856 3.540 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -9.785 10.330 2.648 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -10.353 9.165 1.428 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -10.890 10.861 1.358 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -11.318 11.161 4.388 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -12.486 11.718 3.167 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -13.005 10.597 4.448 1.00 9.08 H new ATOM 488 N THR A 32 -14.858 8.287 0.027 1.00 8.36 N ATOM 489 CA THR A 32 -16.159 8.012 -0.567 1.00 9.01 C ATOM 490 C THR A 32 -16.183 8.397 -2.043 1.00 9.03 C ATOM 491 O THR A 32 -16.297 7.537 -2.916 1.00 9.14 O ATOM 492 CB THR A 32 -17.282 8.764 0.171 1.00 9.92 C ATOM 493 OG1 THR A 32 -17.253 8.443 1.568 1.00 10.12 O ATOM 494 CG2 THR A 32 -18.644 8.405 -0.407 1.00 10.36 C ATOM 0 H THR A 32 -14.422 9.151 -0.294 1.00 8.36 H new ATOM 0 HA THR A 32 -16.330 6.940 -0.474 1.00 9.01 H new ATOM 0 HB THR A 32 -17.118 9.834 0.041 1.00 9.92 H new ATOM 0 HG1 THR A 32 -17.969 8.927 2.030 1.00 10.12 H new ATOM 0 HG21 THR A 32 -19.422 8.948 0.130 1.00 10.36 H new ATOM 0 HG22 THR A 32 -18.674 8.676 -1.462 1.00 10.36 H new ATOM 0 HG23 THR A 32 -18.812 7.333 -0.303 1.00 10.36 H new ATOM 502 N GLU A 33 -16.072 9.693 -2.316 1.00 9.18 N ATOM 503 CA GLU A 33 -16.081 10.188 -3.687 1.00 9.47 C ATOM 504 C GLU A 33 -15.495 11.593 -3.763 1.00 9.55 C ATOM 505 O GLU A 33 -16.094 12.555 -3.284 1.00 10.12 O ATOM 506 CB GLU A 33 -17.509 10.187 -4.236 1.00 9.81 C ATOM 507 CG GLU A 33 -17.607 10.616 -5.691 1.00 10.12 C ATOM 508 CD GLU A 33 -16.864 9.682 -6.626 1.00 10.74 C ATOM 509 OE1 GLU A 33 -17.466 8.683 -7.070 1.00 10.99 O ATOM 510 OE2 GLU A 33 -15.680 9.953 -6.917 1.00 11.13 O ATOM 0 H GLU A 33 -15.975 10.419 -1.606 1.00 9.18 H new ATOM 0 HA GLU A 33 -15.463 9.526 -4.293 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -17.927 9.186 -4.133 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -18.122 10.853 -3.629 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -18.656 10.658 -5.984 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -17.206 11.624 -5.796 1.00 10.12 H new ATOM 517 N ALA A 34 -14.317 11.703 -4.370 1.00 9.20 N ATOM 518 CA ALA A 34 -13.647 12.988 -4.513 1.00 9.51 C ATOM 519 C ALA A 34 -13.566 13.403 -5.981 1.00 9.93 C ATOM 520 O ALA A 34 -13.493 12.552 -6.867 1.00 10.05 O ATOM 521 CB ALA A 34 -12.254 12.924 -3.904 1.00 9.41 C ATOM 0 H ALA A 34 -13.807 10.915 -4.771 1.00 9.20 H new ATOM 0 HA ALA A 34 -14.232 13.739 -3.981 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -11.763 13.890 -4.017 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -12.331 12.678 -2.845 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -11.669 12.158 -4.413 1.00 9.41 H new ATOM 527 N PRO A 35 -13.575 14.722 -6.259 1.00 10.42 N ATOM 528 CA PRO A 35 -13.503 15.236 -7.630 1.00 11.08 C ATOM 529 C PRO A 35 -12.130 15.020 -8.258 1.00 11.60 C ATOM 530 O PRO A 35 -11.929 13.961 -8.890 1.00 11.73 O ATOM 531 CB PRO A 35 -13.790 16.729 -7.466 1.00 11.62 C ATOM 532 CG PRO A 35 -13.369 17.046 -6.073 1.00 11.43 C ATOM 533 CD PRO A 35 -13.653 15.809 -5.264 1.00 10.62 C ATOM 534 OXT PRO A 35 -11.265 15.910 -8.111 1.00 12.05 O ATOM 0 HA PRO A 35 -14.201 14.726 -8.294 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -13.233 17.321 -8.192 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -14.847 16.948 -7.620 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -12.311 17.304 -6.034 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -13.920 17.902 -5.684 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -12.923 15.675 -4.465 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -14.635 15.853 -4.794 1.00 10.62 H new TER 542 PRO A 35