USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 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 Set 1.1: A 15 SER OG : rot 57:sc= -0.12 USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -167:sc= 0 (180deg=-0.199) USER MOD Single : A 2 HIS : no HD1:sc= -0.0847 X(o=-0.085,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=-0.0097) USER MOD Single : A 5 SER OG : rot -37:sc= 0.903 USER MOD Single : A 8 SER OG : rot -28:sc= 0.813 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -11:sc= 0.718 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.406 F(o=-1.7,f=-0.41) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.274 F(o=-3.5!,f=-0.27) USER MOD Single : A 23 SER OG : rot -45:sc= 0.247 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0231 F(o=-1.3!,f=-0.023) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -0.0484 (180deg=-0.245) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0396 (180deg=-0.234) USER MOD Single : A 32 THR OG1 : rot -17:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.992 0.595 -10.302 1.00 15.27 N ATOM 2 CA GLU A 1 14.539 1.625 -9.330 1.00 14.98 C ATOM 3 C GLU A 1 15.426 1.631 -8.090 1.00 13.99 C ATOM 4 O GLU A 1 15.409 0.689 -7.297 1.00 13.83 O ATOM 5 CB GLU A 1 13.084 1.368 -8.930 1.00 15.53 C ATOM 6 CG GLU A 1 12.114 1.419 -10.100 1.00 16.05 C ATOM 7 CD GLU A 1 12.095 2.772 -10.783 1.00 16.72 C ATOM 8 OE1 GLU A 1 12.900 2.976 -11.716 1.00 17.28 O ATOM 9 OE2 GLU A 1 11.275 3.626 -10.385 1.00 16.78 O ATOM 0 H1 GLU A 1 14.524 0.752 -11.217 1.00 15.27 H new ATOM 0 H2 GLU A 1 16.023 0.662 -10.424 1.00 15.27 H new ATOM 0 H3 GLU A 1 14.747 -0.351 -9.945 1.00 15.27 H new ATOM 0 HA GLU A 1 14.612 2.601 -9.810 1.00 14.98 H new ATOM 0 HB2 GLU A 1 13.014 0.390 -8.453 1.00 15.53 H new ATOM 0 HB3 GLU A 1 12.784 2.107 -8.187 1.00 15.53 H new ATOM 0 HG2 GLU A 1 12.386 0.653 -10.826 1.00 16.05 H new ATOM 0 HG3 GLU A 1 11.111 1.181 -9.746 1.00 16.05 H new ATOM 18 N HIS A 2 16.200 2.700 -7.930 1.00 13.48 N ATOM 19 CA HIS A 2 17.097 2.833 -6.788 1.00 12.64 C ATOM 20 C HIS A 2 17.173 4.285 -6.325 1.00 11.78 C ATOM 21 O HIS A 2 17.895 5.095 -6.905 1.00 11.80 O ATOM 22 CB HIS A 2 18.496 2.329 -7.151 1.00 12.91 C ATOM 23 CG HIS A 2 19.469 2.381 -6.013 1.00 13.37 C ATOM 24 ND1 HIS A 2 19.746 1.294 -5.210 1.00 13.89 N ATOM 25 CD2 HIS A 2 20.237 3.395 -5.547 1.00 13.58 C ATOM 26 CE1 HIS A 2 20.639 1.639 -4.300 1.00 14.38 C ATOM 27 NE2 HIS A 2 20.953 2.907 -4.483 1.00 14.21 N ATOM 0 H HIS A 2 16.224 3.487 -8.578 1.00 13.48 H new ATOM 0 HA HIS A 2 16.700 2.229 -5.972 1.00 12.64 H new ATOM 0 HB2 HIS A 2 18.421 1.301 -7.507 1.00 12.91 H new ATOM 0 HB3 HIS A 2 18.884 2.925 -7.977 1.00 12.91 H new ATOM 0 HD2 HIS A 2 20.278 4.400 -5.940 1.00 13.58 H new ATOM 0 HE1 HIS A 2 21.044 0.992 -3.535 1.00 14.38 H new ATOM 0 HE2 HIS A 2 21.620 3.439 -3.924 1.00 14.21 H new ATOM 36 N LYS A 3 16.418 4.609 -5.278 1.00 11.20 N ATOM 37 CA LYS A 3 16.400 5.964 -4.738 1.00 10.50 C ATOM 38 C LYS A 3 16.441 5.945 -3.212 1.00 9.62 C ATOM 39 O LYS A 3 17.310 6.565 -2.599 1.00 9.65 O ATOM 40 CB LYS A 3 15.152 6.705 -5.219 1.00 10.77 C ATOM 41 CG LYS A 3 15.046 6.796 -6.731 1.00 11.31 C ATOM 42 CD LYS A 3 13.742 7.445 -7.159 1.00 11.73 C ATOM 43 CE LYS A 3 13.610 7.485 -8.673 1.00 12.03 C ATOM 44 NZ LYS A 3 12.360 8.172 -9.103 1.00 12.33 N ATOM 0 H LYS A 3 15.811 3.952 -4.788 1.00 11.20 H new ATOM 0 HA LYS A 3 17.287 6.485 -5.097 1.00 10.50 H new ATOM 0 HB2 LYS A 3 14.267 6.200 -4.831 1.00 10.77 H new ATOM 0 HB3 LYS A 3 15.154 7.712 -4.802 1.00 10.77 H new ATOM 0 HG2 LYS A 3 15.885 7.371 -7.122 1.00 11.31 H new ATOM 0 HG3 LYS A 3 15.116 5.797 -7.162 1.00 11.31 H new ATOM 0 HD2 LYS A 3 12.903 6.894 -6.734 1.00 11.73 H new ATOM 0 HD3 LYS A 3 13.691 8.459 -6.761 1.00 11.73 H new ATOM 0 HE2 LYS A 3 14.472 7.999 -9.099 1.00 12.03 H new ATOM 0 HE3 LYS A 3 13.619 6.468 -9.065 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 12.307 8.178 -10.142 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 11.536 7.667 -8.717 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 12.363 9.150 -8.750 1.00 12.33 H new ATOM 58 N HIS A 4 15.490 5.233 -2.609 1.00 9.05 N ATOM 59 CA HIS A 4 15.410 5.129 -1.153 1.00 8.40 C ATOM 60 C HIS A 4 15.257 6.505 -0.510 1.00 7.61 C ATOM 61 O HIS A 4 15.459 6.663 0.695 1.00 7.52 O ATOM 62 CB HIS A 4 16.653 4.427 -0.598 1.00 8.77 C ATOM 63 CG HIS A 4 16.827 3.031 -1.110 1.00 9.39 C ATOM 64 ND1 HIS A 4 17.820 2.673 -1.998 1.00 10.04 N ATOM 65 CD2 HIS A 4 16.132 1.899 -0.849 1.00 9.70 C ATOM 66 CE1 HIS A 4 17.726 1.381 -2.262 1.00 10.69 C ATOM 67 NE2 HIS A 4 16.711 0.889 -1.577 1.00 10.51 N ATOM 0 H HIS A 4 14.763 4.719 -3.107 1.00 9.05 H new ATOM 0 HA HIS A 4 14.528 4.537 -0.908 1.00 8.40 H new ATOM 0 HB2 HIS A 4 17.536 5.012 -0.854 1.00 8.77 H new ATOM 0 HB3 HIS A 4 16.591 4.402 0.490 1.00 8.77 H new ATOM 0 HD2 HIS A 4 15.281 1.807 -0.191 1.00 9.70 H new ATOM 0 HE1 HIS A 4 18.370 0.823 -2.925 1.00 10.69 H new ATOM 0 HE2 HIS A 4 16.406 -0.084 -1.587 1.00 10.51 H new ATOM 76 N SER A 5 14.895 7.496 -1.318 1.00 7.34 N ATOM 77 CA SER A 5 14.714 8.858 -0.827 1.00 6.91 C ATOM 78 C SER A 5 13.756 9.635 -1.724 1.00 6.12 C ATOM 79 O SER A 5 13.641 10.856 -1.617 1.00 6.42 O ATOM 80 CB SER A 5 16.062 9.579 -0.750 1.00 7.32 C ATOM 81 OG SER A 5 15.915 10.874 -0.194 1.00 7.44 O ATOM 0 H SER A 5 14.721 7.382 -2.317 1.00 7.34 H new ATOM 0 HA SER A 5 14.283 8.804 0.173 1.00 6.91 H new ATOM 0 HB2 SER A 5 16.756 8.996 -0.144 1.00 7.32 H new ATOM 0 HB3 SER A 5 16.495 9.655 -1.747 1.00 7.32 H new ATOM 0 HG SER A 5 15.072 11.268 -0.502 1.00 7.44 H new ATOM 87 N ASP A 6 13.067 8.917 -2.607 1.00 5.43 N ATOM 88 CA ASP A 6 12.117 9.536 -3.525 1.00 5.01 C ATOM 89 C ASP A 6 11.022 10.276 -2.763 1.00 4.26 C ATOM 90 O ASP A 6 10.787 11.463 -2.994 1.00 4.66 O ATOM 91 CB ASP A 6 11.498 8.478 -4.441 1.00 5.54 C ATOM 92 CG ASP A 6 10.925 7.307 -3.668 1.00 5.91 C ATOM 93 OD1 ASP A 6 11.693 6.376 -3.348 1.00 6.35 O ATOM 94 OD2 ASP A 6 9.709 7.321 -3.381 1.00 6.08 O ATOM 0 H ASP A 6 13.149 7.905 -2.706 1.00 5.43 H new ATOM 0 HA ASP A 6 12.658 10.260 -4.134 1.00 5.01 H new ATOM 0 HB2 ASP A 6 10.710 8.936 -5.039 1.00 5.54 H new ATOM 0 HB3 ASP A 6 12.255 8.115 -5.136 1.00 5.54 H new ATOM 99 N GLU A 7 10.358 9.569 -1.853 1.00 3.45 N ATOM 100 CA GLU A 7 9.288 10.159 -1.054 1.00 3.22 C ATOM 101 C GLU A 7 8.882 9.216 0.070 1.00 2.97 C ATOM 102 O GLU A 7 9.174 9.464 1.241 1.00 3.71 O ATOM 103 CB GLU A 7 8.076 10.478 -1.934 1.00 3.63 C ATOM 104 CG GLU A 7 6.904 11.068 -1.166 1.00 4.33 C ATOM 105 CD GLU A 7 5.741 11.435 -2.067 1.00 5.14 C ATOM 106 OE1 GLU A 7 4.991 10.521 -2.470 1.00 5.70 O ATOM 107 OE2 GLU A 7 5.582 12.636 -2.373 1.00 5.53 O ATOM 0 H GLU A 7 10.542 8.586 -1.650 1.00 3.45 H new ATOM 0 HA GLU A 7 9.658 11.087 -0.618 1.00 3.22 H new ATOM 0 HB2 GLU A 7 8.378 11.178 -2.714 1.00 3.63 H new ATOM 0 HB3 GLU A 7 7.750 9.566 -2.433 1.00 3.63 H new ATOM 0 HG2 GLU A 7 6.567 10.351 -0.418 1.00 4.33 H new ATOM 0 HG3 GLU A 7 7.237 11.956 -0.629 1.00 4.33 H new ATOM 114 N SER A 8 8.209 8.132 -0.294 1.00 2.36 N ATOM 115 CA SER A 8 7.772 7.140 0.677 1.00 2.62 C ATOM 116 C SER A 8 8.580 5.862 0.508 1.00 2.63 C ATOM 117 O SER A 8 8.314 4.855 1.164 1.00 3.28 O ATOM 118 CB SER A 8 6.281 6.846 0.505 1.00 2.95 C ATOM 119 OG SER A 8 5.837 5.889 1.452 1.00 3.33 O ATOM 0 H SER A 8 7.954 7.918 -1.258 1.00 2.36 H new ATOM 0 HA SER A 8 7.934 7.535 1.680 1.00 2.62 H new ATOM 0 HB2 SER A 8 5.710 7.767 0.619 1.00 2.95 H new ATOM 0 HB3 SER A 8 6.094 6.478 -0.504 1.00 2.95 H new ATOM 0 HG SER A 8 6.584 5.308 1.705 1.00 3.33 H new ATOM 125 N THR A 9 9.571 5.919 -0.379 1.00 2.59 N ATOM 126 CA THR A 9 10.426 4.774 -0.654 1.00 3.39 C ATOM 127 C THR A 9 9.588 3.569 -1.075 1.00 3.10 C ATOM 128 O THR A 9 9.125 2.800 -0.233 1.00 3.89 O ATOM 129 CB THR A 9 11.282 4.406 0.574 1.00 4.51 C ATOM 130 OG1 THR A 9 12.102 5.519 0.950 1.00 5.10 O ATOM 131 CG2 THR A 9 12.161 3.198 0.284 1.00 5.26 C ATOM 0 H THR A 9 9.800 6.752 -0.921 1.00 2.59 H new ATOM 0 HA THR A 9 11.094 5.051 -1.470 1.00 3.39 H new ATOM 0 HB THR A 9 10.609 4.155 1.394 1.00 4.51 H new ATOM 0 HG1 THR A 9 12.642 5.278 1.732 1.00 5.10 H new ATOM 0 HG21 THR A 9 12.754 2.960 1.167 1.00 5.26 H new ATOM 0 HG22 THR A 9 11.533 2.345 0.027 1.00 5.26 H new ATOM 0 HG23 THR A 9 12.826 3.423 -0.550 1.00 5.26 H new ATOM 139 N SER A 10 9.390 3.427 -2.384 1.00 2.28 N ATOM 140 CA SER A 10 8.596 2.330 -2.934 1.00 2.28 C ATOM 141 C SER A 10 7.201 2.312 -2.319 1.00 1.71 C ATOM 142 O SER A 10 6.504 1.298 -2.367 1.00 2.23 O ATOM 143 CB SER A 10 9.292 0.984 -2.702 1.00 2.92 C ATOM 144 OG SER A 10 9.189 0.575 -1.349 1.00 3.45 O ATOM 0 H SER A 10 9.770 4.061 -3.086 1.00 2.28 H new ATOM 0 HA SER A 10 8.501 2.491 -4.008 1.00 2.28 H new ATOM 0 HB2 SER A 10 8.847 0.227 -3.347 1.00 2.92 H new ATOM 0 HB3 SER A 10 10.343 1.063 -2.981 1.00 2.92 H new ATOM 0 HG SER A 10 8.854 1.320 -0.807 1.00 3.45 H new ATOM 150 N GLU A 11 6.798 3.447 -1.747 1.00 1.42 N ATOM 151 CA GLU A 11 5.487 3.570 -1.120 1.00 2.28 C ATOM 152 C GLU A 11 5.293 2.517 -0.035 1.00 2.62 C ATOM 153 O GLU A 11 5.761 2.678 1.093 1.00 3.53 O ATOM 154 CB GLU A 11 4.377 3.468 -2.170 1.00 3.16 C ATOM 155 CG GLU A 11 4.255 4.704 -3.051 1.00 4.08 C ATOM 156 CD GLU A 11 5.513 4.984 -3.849 1.00 4.88 C ATOM 157 OE1 GLU A 11 5.626 4.464 -4.980 1.00 5.55 O ATOM 158 OE2 GLU A 11 6.384 5.721 -3.345 1.00 5.13 O ATOM 0 H GLU A 11 7.364 4.295 -1.706 1.00 1.42 H new ATOM 0 HA GLU A 11 5.432 4.552 -0.649 1.00 2.28 H new ATOM 0 HB2 GLU A 11 4.564 2.599 -2.801 1.00 3.16 H new ATOM 0 HB3 GLU A 11 3.426 3.296 -1.666 1.00 3.16 H new ATOM 0 HG2 GLU A 11 3.417 4.575 -3.736 1.00 4.08 H new ATOM 0 HG3 GLU A 11 4.026 5.568 -2.427 1.00 4.08 H new HETATM 165 N SEP A 12 4.601 1.442 -0.383 1.00 2.45 N HETATM 166 CA SEP A 12 4.339 0.359 0.559 1.00 3.26 C HETATM 167 CB SEP A 12 3.088 0.673 1.382 1.00 4.22 C HETATM 168 OG SEP A 12 2.892 -0.283 2.410 1.00 4.96 O HETATM 169 C SEP A 12 4.167 -0.967 -0.178 1.00 3.29 C HETATM 170 O SEP A 12 3.551 -1.902 0.337 1.00 4.19 O HETATM 171 P SEP A 12 2.850 0.479 3.828 1.00 5.87 P HETATM 172 O1P SEP A 12 1.797 1.694 3.743 1.00 6.41 O HETATM 173 O2P SEP A 12 2.227 -0.506 4.938 1.00 6.24 O HETATM 174 O3P SEP A 12 4.359 0.729 4.332 1.00 6.47 O HETATM 0 HB3 SEP A 12 3.179 1.667 1.820 1.00 4.22 H new HETATM 0 HB2 SEP A 12 2.216 0.691 0.729 1.00 4.22 H new HETATM 0 HA SEP A 12 5.193 0.269 1.231 1.00 3.26 H new ATOM 179 N PHE A 13 4.726 -1.044 -1.383 1.00 2.48 N ATOM 180 CA PHE A 13 4.639 -2.248 -2.198 1.00 2.60 C ATOM 181 C PHE A 13 5.927 -3.059 -2.062 1.00 2.06 C ATOM 182 O PHE A 13 6.477 -3.171 -0.965 1.00 2.38 O ATOM 183 CB PHE A 13 4.384 -1.863 -3.663 1.00 3.45 C ATOM 184 CG PHE A 13 3.681 -2.926 -4.465 1.00 4.04 C ATOM 185 CD1 PHE A 13 2.417 -3.367 -4.101 1.00 4.44 C ATOM 186 CD2 PHE A 13 4.281 -3.478 -5.585 1.00 4.66 C ATOM 187 CE1 PHE A 13 1.768 -4.339 -4.840 1.00 5.33 C ATOM 188 CE2 PHE A 13 3.637 -4.450 -6.326 1.00 5.49 C ATOM 189 CZ PHE A 13 2.380 -4.881 -5.954 1.00 5.79 C ATOM 0 H PHE A 13 5.246 -0.281 -1.817 1.00 2.48 H new ATOM 0 HA PHE A 13 3.808 -2.864 -1.854 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.789 -0.950 -3.689 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.338 -1.635 -4.139 1.00 3.45 H new ATOM 0 HD1 PHE A 13 1.935 -2.947 -3.231 1.00 4.44 H new ATOM 0 HD2 PHE A 13 5.264 -3.144 -5.883 1.00 4.66 H new ATOM 0 HE1 PHE A 13 0.784 -4.674 -4.547 1.00 5.33 H new ATOM 0 HE2 PHE A 13 4.117 -4.872 -7.196 1.00 5.49 H new ATOM 0 HZ PHE A 13 1.875 -5.641 -6.533 1.00 5.79 H new ATOM 199 N GLU A 14 6.406 -3.624 -3.168 1.00 2.04 N ATOM 200 CA GLU A 14 7.633 -4.412 -3.156 1.00 2.10 C ATOM 201 C GLU A 14 7.504 -5.605 -2.214 1.00 2.18 C ATOM 202 O GLU A 14 8.501 -6.221 -1.833 1.00 2.76 O ATOM 203 CB GLU A 14 8.812 -3.537 -2.727 1.00 2.40 C ATOM 204 CG GLU A 14 10.144 -4.001 -3.281 1.00 3.05 C ATOM 205 CD GLU A 14 11.313 -3.198 -2.743 1.00 3.61 C ATOM 206 OE1 GLU A 14 11.605 -2.124 -3.309 1.00 4.14 O ATOM 207 OE2 GLU A 14 11.935 -3.643 -1.757 1.00 3.89 O ATOM 0 H GLU A 14 5.962 -3.550 -4.083 1.00 2.04 H new ATOM 0 HA GLU A 14 7.809 -4.786 -4.164 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.630 -2.512 -3.051 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.866 -3.522 -1.638 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.288 -5.053 -3.036 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.127 -3.926 -4.368 1.00 3.05 H new ATOM 214 N SER A 15 6.269 -5.926 -1.846 1.00 2.07 N ATOM 215 CA SER A 15 6.003 -7.039 -0.945 1.00 2.41 C ATOM 216 C SER A 15 5.380 -8.212 -1.698 1.00 1.74 C ATOM 217 O SER A 15 5.320 -8.206 -2.929 1.00 1.50 O ATOM 218 CB SER A 15 5.072 -6.586 0.181 1.00 3.26 C ATOM 219 OG SER A 15 5.569 -5.417 0.810 1.00 3.94 O ATOM 0 H SER A 15 5.435 -5.429 -2.159 1.00 2.07 H new ATOM 0 HA SER A 15 6.950 -7.370 -0.519 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.077 -6.393 -0.220 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.970 -7.384 0.917 1.00 3.26 H new ATOM 0 HG SER A 15 5.682 -4.709 0.142 1.00 3.94 H new ATOM 225 N ILE A 16 4.922 -9.214 -0.953 1.00 1.74 N ATOM 226 CA ILE A 16 4.300 -10.394 -1.549 1.00 1.55 C ATOM 227 C ILE A 16 3.134 -9.996 -2.446 1.00 1.46 C ATOM 228 O ILE A 16 3.104 -10.334 -3.630 1.00 1.88 O ATOM 229 CB ILE A 16 3.784 -11.369 -0.470 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.916 -11.780 0.476 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.164 -12.596 -1.123 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.438 -12.545 1.692 1.00 2.80 C ATOM 0 H ILE A 16 4.970 -9.233 0.066 1.00 1.74 H new ATOM 0 HA ILE A 16 5.068 -10.892 -2.140 1.00 1.55 H new ATOM 0 HB ILE A 16 3.019 -10.860 0.116 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.632 -12.393 -0.071 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.447 -10.887 0.804 1.00 2.50 H new ATOM 0 HG21 ILE A 16 2.804 -13.276 -0.351 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.330 -12.290 -1.755 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.913 -13.102 -1.732 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.292 -12.804 2.318 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.745 -11.926 2.262 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.932 -13.456 1.373 1.00 2.80 H new ATOM 244 N ALA A 17 2.173 -9.280 -1.867 1.00 1.37 N ATOM 245 CA ALA A 17 0.996 -8.825 -2.600 1.00 1.86 C ATOM 246 C ALA A 17 0.201 -9.997 -3.164 1.00 1.46 C ATOM 247 O ALA A 17 0.526 -11.158 -2.914 1.00 1.81 O ATOM 248 CB ALA A 17 1.398 -7.870 -3.711 1.00 2.89 C ATOM 0 H ALA A 17 2.188 -9.001 -0.886 1.00 1.37 H new ATOM 0 HA ALA A 17 0.352 -8.295 -1.898 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.508 -7.541 -4.247 1.00 2.89 H new ATOM 0 HB2 ALA A 17 1.904 -7.005 -3.282 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.071 -8.378 -4.402 1.00 2.89 H new ATOM 254 N ASP A 18 -0.845 -9.676 -3.924 1.00 1.71 N ATOM 255 CA ASP A 18 -1.711 -10.687 -4.528 1.00 1.87 C ATOM 256 C ASP A 18 -2.481 -11.442 -3.453 1.00 1.91 C ATOM 257 O ASP A 18 -3.223 -12.381 -3.742 1.00 2.38 O ATOM 258 CB ASP A 18 -0.897 -11.663 -5.383 1.00 2.38 C ATOM 259 CG ASP A 18 -0.118 -10.959 -6.475 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.030 -10.542 -6.212 1.00 3.80 O ATOM 261 OD2 ASP A 18 -0.655 -10.824 -7.596 1.00 3.72 O ATOM 0 H ASP A 18 -1.115 -8.716 -4.137 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.425 -10.177 -5.176 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.206 -12.213 -4.744 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.568 -12.395 -5.833 1.00 2.38 H new ATOM 266 N ASN A 19 -2.296 -11.011 -2.212 1.00 1.61 N ATOM 267 CA ASN A 19 -2.954 -11.615 -1.069 1.00 1.80 C ATOM 268 C ASN A 19 -2.630 -10.836 0.202 1.00 1.58 C ATOM 269 O ASN A 19 -3.168 -11.122 1.272 1.00 1.87 O ATOM 270 CB ASN A 19 -2.508 -13.064 -0.914 1.00 2.11 C ATOM 271 CG ASN A 19 -1.046 -13.185 -0.530 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.180 -13.298 -1.529 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -0.699 -13.181 0.652 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.684 -10.231 -1.973 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.031 -11.588 -1.234 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.121 -13.550 -0.155 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.679 -13.595 -1.850 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -1.399 -13.092 1.389 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.288 -13.267 0.894 1.00 2.02 H new ATOM 280 N ASN A 20 -1.746 -9.849 0.073 1.00 1.29 N ATOM 281 CA ASN A 20 -1.343 -9.030 1.212 1.00 1.36 C ATOM 282 C ASN A 20 -1.569 -7.548 0.929 1.00 1.25 C ATOM 283 O ASN A 20 -2.360 -6.890 1.603 1.00 1.53 O ATOM 284 CB ASN A 20 0.134 -9.264 1.543 1.00 1.61 C ATOM 285 CG ASN A 20 0.485 -8.866 2.964 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.209 -7.863 3.489 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 1.370 -9.455 3.584 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.296 -9.598 -0.807 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.957 -9.323 2.064 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.373 -10.317 1.395 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.752 -8.696 0.848 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.879 -10.221 3.142 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.595 -9.177 4.539 1.00 2.02 H new ATOM 294 N ASP A 21 -0.862 -7.034 -0.072 1.00 1.13 N ATOM 295 CA ASP A 21 -0.958 -5.627 -0.448 1.00 1.25 C ATOM 296 C ASP A 21 -2.396 -5.215 -0.757 1.00 1.18 C ATOM 297 O ASP A 21 -2.708 -4.025 -0.806 1.00 1.35 O ATOM 298 CB ASP A 21 -0.057 -5.348 -1.651 1.00 1.55 C ATOM 299 CG ASP A 21 1.415 -5.391 -1.285 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.928 -6.496 -1.011 1.00 2.65 O ATOM 301 OD2 ASP A 21 2.056 -4.319 -1.270 1.00 2.98 O ATOM 0 H ASP A 21 -0.211 -7.575 -0.642 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.625 -5.032 0.403 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.257 -6.082 -2.431 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.299 -4.369 -2.065 1.00 1.55 H new ATOM 306 N ASP A 22 -3.269 -6.197 -0.967 1.00 1.15 N ATOM 307 CA ASP A 22 -4.669 -5.920 -1.260 1.00 1.37 C ATOM 308 C ASP A 22 -5.312 -5.126 -0.127 1.00 1.28 C ATOM 309 O ASP A 22 -6.338 -4.471 -0.316 1.00 1.60 O ATOM 310 CB ASP A 22 -5.423 -7.231 -1.472 1.00 1.75 C ATOM 311 CG ASP A 22 -6.721 -7.036 -2.233 1.00 2.48 C ATOM 312 OD1 ASP A 22 -7.758 -6.786 -1.583 1.00 3.05 O ATOM 313 OD2 ASP A 22 -6.699 -7.130 -3.478 1.00 2.91 O ATOM 0 H ASP A 22 -3.031 -7.188 -0.939 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.721 -5.323 -2.170 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.787 -7.929 -2.017 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.637 -7.684 -0.504 1.00 1.75 H new ATOM 318 N SER A 23 -4.699 -5.194 1.050 1.00 1.06 N ATOM 319 CA SER A 23 -5.196 -4.489 2.226 1.00 1.28 C ATOM 320 C SER A 23 -4.035 -3.993 3.081 1.00 1.19 C ATOM 321 O SER A 23 -4.228 -3.519 4.200 1.00 1.48 O ATOM 322 CB SER A 23 -6.087 -5.417 3.052 1.00 1.69 C ATOM 323 OG SER A 23 -6.856 -4.686 3.993 1.00 1.83 O ATOM 0 H SER A 23 -3.850 -5.735 1.215 1.00 1.06 H new ATOM 0 HA SER A 23 -5.779 -3.630 1.895 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.751 -5.973 2.390 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.470 -6.149 3.573 1.00 1.69 H new ATOM 0 HG SER A 23 -6.285 -4.027 4.441 1.00 1.83 H new ATOM 329 N TYR A 24 -2.829 -4.106 2.537 1.00 1.12 N ATOM 330 CA TYR A 24 -1.620 -3.693 3.233 1.00 1.37 C ATOM 331 C TYR A 24 -0.973 -2.506 2.521 1.00 1.32 C ATOM 332 O TYR A 24 -0.363 -1.643 3.153 1.00 1.59 O ATOM 333 CB TYR A 24 -0.672 -4.894 3.315 1.00 1.87 C ATOM 334 CG TYR A 24 0.789 -4.559 3.499 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.227 -3.768 4.554 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.734 -5.057 2.615 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.569 -3.483 4.717 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.073 -4.778 2.769 1.00 2.56 C ATOM 339 CZ TYR A 24 3.489 -3.990 3.822 1.00 2.61 C ATOM 340 OH TYR A 24 4.826 -3.709 3.979 1.00 3.15 O ATOM 0 H TYR A 24 -2.664 -4.485 1.605 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.860 -3.363 4.244 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.988 -5.528 4.143 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.780 -5.482 2.404 1.00 1.87 H new ATOM 0 HD1 TYR A 24 0.509 -3.371 5.256 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.413 -5.676 1.790 1.00 2.33 H new ATOM 0 HE1 TYR A 24 2.897 -2.866 5.541 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.794 -5.174 2.069 1.00 2.56 H new ATOM 0 HH TYR A 24 5.338 -4.143 3.265 1.00 3.15 H new ATOM 350 N PHE A 25 -1.125 -2.468 1.201 1.00 1.15 N ATOM 351 CA PHE A 25 -0.578 -1.385 0.390 1.00 1.31 C ATOM 352 C PHE A 25 -1.710 -0.529 -0.175 1.00 1.30 C ATOM 353 O PHE A 25 -1.515 0.641 -0.507 1.00 1.54 O ATOM 354 CB PHE A 25 0.285 -1.957 -0.742 1.00 1.50 C ATOM 355 CG PHE A 25 0.467 -1.029 -1.913 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.349 0.036 -1.843 1.00 3.40 C ATOM 357 CD2 PHE A 25 -0.245 -1.229 -3.083 1.00 3.02 C ATOM 358 CE1 PHE A 25 1.515 0.888 -2.920 1.00 4.43 C ATOM 359 CE2 PHE A 25 -0.084 -0.382 -4.163 1.00 4.06 C ATOM 360 CZ PHE A 25 0.798 0.678 -4.081 1.00 4.66 C ATOM 0 H PHE A 25 -1.625 -3.179 0.667 1.00 1.15 H new ATOM 0 HA PHE A 25 0.051 -0.754 1.018 1.00 1.31 H new ATOM 0 HB2 PHE A 25 1.266 -2.213 -0.341 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.167 -2.884 -1.095 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.914 0.203 -0.938 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.935 -2.057 -3.153 1.00 3.02 H new ATOM 0 HE1 PHE A 25 2.205 1.716 -2.853 1.00 4.43 H new ATOM 0 HE2 PHE A 25 -0.647 -0.549 -5.070 1.00 4.06 H new ATOM 0 HZ PHE A 25 0.926 1.341 -4.924 1.00 4.66 H new ATOM 370 N GLN A 26 -2.896 -1.124 -0.270 1.00 1.20 N ATOM 371 CA GLN A 26 -4.067 -0.427 -0.789 1.00 1.44 C ATOM 372 C GLN A 26 -5.074 -0.158 0.324 1.00 1.38 C ATOM 373 O GLN A 26 -5.497 0.981 0.526 1.00 1.69 O ATOM 374 CB GLN A 26 -4.720 -1.247 -1.901 1.00 1.78 C ATOM 375 CG GLN A 26 -3.822 -1.442 -3.110 1.00 2.32 C ATOM 376 CD GLN A 26 -4.445 -2.333 -4.169 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.252 -3.296 -3.735 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -4.200 -2.162 -5.362 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.071 -2.090 0.007 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.742 0.530 -1.198 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.002 -2.223 -1.506 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.639 -0.753 -2.216 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -3.594 -0.470 -3.548 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -2.876 -1.876 -2.787 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.574 -1.410 -5.652 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.622 -2.772 -6.062 1.00 3.30 H new ATOM 387 N ARG A 27 -5.450 -1.212 1.046 1.00 1.20 N ATOM 388 CA ARG A 27 -6.402 -1.095 2.144 1.00 1.45 C ATOM 389 C ARG A 27 -7.695 -0.421 1.691 1.00 1.35 C ATOM 390 O ARG A 27 -7.822 0.803 1.745 1.00 1.64 O ATOM 391 CB ARG A 27 -5.779 -0.309 3.295 1.00 2.15 C ATOM 392 CG ARG A 27 -6.299 -0.720 4.658 1.00 3.08 C ATOM 393 CD ARG A 27 -5.642 0.081 5.770 1.00 3.84 C ATOM 394 NE ARG A 27 -4.191 -0.091 5.784 1.00 4.47 N ATOM 395 CZ ARG A 27 -3.374 0.586 6.585 1.00 5.31 C ATOM 396 NH1 ARG A 27 -3.864 1.481 7.434 1.00 5.62 N ATOM 397 NH2 ARG A 27 -2.067 0.369 6.537 1.00 6.11 N ATOM 0 H ARG A 27 -5.107 -2.159 0.888 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.648 -2.101 2.484 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.697 -0.442 3.272 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -5.973 0.753 3.146 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.379 -0.577 4.695 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.112 -1.782 4.814 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.881 1.137 5.646 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.053 -0.228 6.731 1.00 3.84 H new ATOM 0 HE ARG A 27 -3.781 -0.770 5.142 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.869 1.650 7.473 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -3.235 1.999 8.048 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -1.688 -0.318 5.885 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -1.441 0.889 7.152 1.00 6.11 H new ATOM 411 N LYS A 28 -8.654 -1.227 1.244 1.00 1.90 N ATOM 412 CA LYS A 28 -9.939 -0.710 0.780 1.00 2.55 C ATOM 413 C LYS A 28 -11.096 -1.427 1.474 1.00 3.14 C ATOM 414 O LYS A 28 -11.685 -2.354 0.916 1.00 3.92 O ATOM 415 CB LYS A 28 -10.067 -0.863 -0.739 1.00 3.38 C ATOM 416 CG LYS A 28 -9.474 0.296 -1.524 1.00 3.76 C ATOM 417 CD LYS A 28 -7.957 0.229 -1.557 1.00 3.80 C ATOM 418 CE LYS A 28 -7.363 1.396 -2.328 1.00 4.73 C ATOM 419 NZ LYS A 28 -7.835 1.427 -3.739 1.00 5.48 N ATOM 0 H LYS A 28 -8.566 -2.242 1.193 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.984 0.350 1.032 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -9.575 -1.786 -1.045 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -11.121 -0.963 -0.997 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -9.862 0.283 -2.543 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -9.788 1.239 -1.076 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -7.570 0.230 -0.538 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -7.643 -0.709 -2.016 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -7.631 2.331 -1.835 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -6.275 1.327 -2.311 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -7.250 2.090 -4.286 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -7.758 0.476 -4.152 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -8.827 1.737 -3.766 1.00 5.48 H new ATOM 433 N PRO A 29 -11.430 -1.013 2.710 1.00 3.31 N ATOM 434 CA PRO A 29 -12.523 -1.617 3.480 1.00 4.29 C ATOM 435 C PRO A 29 -13.888 -1.319 2.869 1.00 4.92 C ATOM 436 O PRO A 29 -14.706 -2.221 2.683 1.00 5.65 O ATOM 437 CB PRO A 29 -12.400 -0.964 4.866 1.00 4.65 C ATOM 438 CG PRO A 29 -11.051 -0.326 4.882 1.00 4.03 C ATOM 439 CD PRO A 29 -10.770 0.063 3.463 1.00 3.18 C ATOM 0 HA PRO A 29 -12.449 -2.704 3.505 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -13.186 -0.226 5.024 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -12.494 -1.705 5.660 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -11.038 0.545 5.537 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.295 -1.017 5.256 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.182 1.042 3.220 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -9.701 0.107 3.257 1.00 3.18 H new ATOM 447 N LYS A 30 -14.126 -0.048 2.557 1.00 4.89 N ATOM 448 CA LYS A 30 -15.391 0.369 1.960 1.00 5.64 C ATOM 449 C LYS A 30 -15.434 -0.005 0.480 1.00 6.03 C ATOM 450 O LYS A 30 -14.498 0.278 -0.267 1.00 5.94 O ATOM 451 CB LYS A 30 -15.581 1.879 2.121 1.00 5.67 C ATOM 452 CG LYS A 30 -15.438 2.366 3.556 1.00 5.27 C ATOM 453 CD LYS A 30 -16.528 1.801 4.455 1.00 5.97 C ATOM 454 CE LYS A 30 -16.386 2.302 5.883 1.00 6.30 C ATOM 455 NZ LYS A 30 -15.076 1.918 6.480 1.00 6.82 N ATOM 0 H LYS A 30 -13.460 0.710 2.707 1.00 4.89 H new ATOM 0 HA LYS A 30 -16.200 -0.148 2.476 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -14.852 2.396 1.497 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -16.569 2.153 1.751 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -14.461 2.076 3.943 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -15.478 3.455 3.576 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -17.506 2.083 4.065 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -16.482 0.712 4.444 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -16.488 3.387 5.899 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -17.195 1.897 6.492 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -15.108 2.064 7.509 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -14.883 0.916 6.278 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -14.322 2.506 6.070 1.00 6.82 H new ATOM 469 N LEU A 31 -16.525 -0.642 0.066 1.00 6.79 N ATOM 470 CA LEU A 31 -16.687 -1.060 -1.322 1.00 7.55 C ATOM 471 C LEU A 31 -17.715 -0.189 -2.039 1.00 7.97 C ATOM 472 O LEU A 31 -17.465 0.302 -3.141 1.00 8.16 O ATOM 473 CB LEU A 31 -17.109 -2.530 -1.386 1.00 8.52 C ATOM 474 CG LEU A 31 -16.100 -3.524 -0.802 1.00 8.67 C ATOM 475 CD1 LEU A 31 -16.656 -4.939 -0.845 1.00 9.40 C ATOM 476 CD2 LEU A 31 -14.779 -3.450 -1.553 1.00 9.08 C ATOM 0 H LEU A 31 -17.310 -0.880 0.672 1.00 6.79 H new ATOM 0 HA LEU A 31 -15.728 -0.942 -1.826 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -18.055 -2.643 -0.856 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -17.293 -2.794 -2.427 1.00 8.52 H new ATOM 0 HG LEU A 31 -15.920 -3.256 0.239 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -15.925 -5.630 -0.426 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -17.576 -4.986 -0.262 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -16.867 -5.216 -1.878 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -14.076 -4.163 -1.123 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -14.944 -3.690 -2.603 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -14.370 -2.443 -1.471 1.00 9.08 H new ATOM 488 N THR A 32 -18.869 -0.002 -1.407 1.00 8.36 N ATOM 489 CA THR A 32 -19.934 0.813 -1.982 1.00 9.01 C ATOM 490 C THR A 32 -20.819 1.406 -0.890 1.00 9.03 C ATOM 491 O THR A 32 -21.776 2.126 -1.173 1.00 9.14 O ATOM 492 CB THR A 32 -20.809 -0.003 -2.955 1.00 9.92 C ATOM 493 OG1 THR A 32 -21.833 0.830 -3.511 1.00 10.12 O ATOM 494 CG2 THR A 32 -21.444 -1.190 -2.248 1.00 10.36 C ATOM 0 H THR A 32 -19.091 -0.404 -0.496 1.00 8.36 H new ATOM 0 HA THR A 32 -19.452 1.620 -2.535 1.00 9.01 H new ATOM 0 HB THR A 32 -20.170 -0.376 -3.755 1.00 9.92 H new ATOM 0 HG1 THR A 32 -21.928 1.639 -2.966 1.00 10.12 H new ATOM 0 HG21 THR A 32 -22.056 -1.750 -2.955 1.00 10.36 H new ATOM 0 HG22 THR A 32 -20.662 -1.838 -1.852 1.00 10.36 H new ATOM 0 HG23 THR A 32 -22.069 -0.834 -1.429 1.00 10.36 H new ATOM 502 N GLU A 33 -20.488 1.097 0.360 1.00 9.18 N ATOM 503 CA GLU A 33 -21.246 1.601 1.499 1.00 9.47 C ATOM 504 C GLU A 33 -21.011 3.097 1.683 1.00 9.55 C ATOM 505 O GLU A 33 -21.680 3.746 2.488 1.00 10.12 O ATOM 506 CB GLU A 33 -20.847 0.854 2.775 1.00 9.81 C ATOM 507 CG GLU A 33 -21.024 -0.653 2.683 1.00 10.12 C ATOM 508 CD GLU A 33 -20.575 -1.368 3.943 1.00 10.74 C ATOM 509 OE1 GLU A 33 -19.364 -1.650 4.066 1.00 10.99 O ATOM 510 OE2 GLU A 33 -21.433 -1.644 4.807 1.00 11.13 O ATOM 0 H GLU A 33 -19.700 0.500 0.609 1.00 9.18 H new ATOM 0 HA GLU A 33 -22.305 1.434 1.303 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -19.804 1.075 3.004 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -21.442 1.231 3.607 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -22.073 -0.882 2.493 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -20.457 -1.031 1.833 1.00 10.12 H new ATOM 517 N ALA A 34 -20.055 3.637 0.932 1.00 9.20 N ATOM 518 CA ALA A 34 -19.726 5.055 1.013 1.00 9.51 C ATOM 519 C ALA A 34 -19.625 5.679 -0.379 1.00 9.93 C ATOM 520 O ALA A 34 -19.315 4.992 -1.352 1.00 10.05 O ATOM 521 CB ALA A 34 -18.423 5.244 1.775 1.00 9.41 C ATOM 0 H ALA A 34 -19.495 3.113 0.260 1.00 9.20 H new ATOM 0 HA ALA A 34 -20.529 5.562 1.549 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -18.185 6.306 1.831 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -18.529 4.843 2.783 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -17.620 4.719 1.258 1.00 9.41 H new ATOM 527 N PRO A 35 -19.888 6.997 -0.492 1.00 10.42 N ATOM 528 CA PRO A 35 -19.821 7.707 -1.774 1.00 11.08 C ATOM 529 C PRO A 35 -18.385 7.929 -2.239 1.00 11.60 C ATOM 530 O PRO A 35 -17.860 7.064 -2.969 1.00 11.73 O ATOM 531 CB PRO A 35 -20.503 9.042 -1.472 1.00 11.62 C ATOM 532 CG PRO A 35 -20.268 9.262 -0.018 1.00 11.43 C ATOM 533 CD PRO A 35 -20.271 7.896 0.616 1.00 10.62 C ATOM 534 OXT PRO A 35 -17.798 8.970 -1.870 1.00 12.05 O ATOM 0 HA PRO A 35 -20.294 7.145 -2.580 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -20.078 9.849 -2.069 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -21.568 9.004 -1.700 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -19.318 9.768 0.151 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -21.046 9.893 0.412 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -19.564 7.837 1.443 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -21.252 7.642 1.017 1.00 10.62 H new TER 542 PRO A 35