USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=15 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 20 ASN :FLIP amide:sc= -1.52 F(o=-2.2!,f=-0.45) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 1.07 USER MOD Set 2.1: A 4 HIS : no HE2:sc= 0.00544 X(o=0.71,f=0.56) USER MOD Set 2.2: A 9 THR OG1 : rot -45:sc= 0.707 USER MOD Single : A 1 GLU N :NH3+ -169:sc= -0.0024 (180deg=-0.127) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ -162:sc= -0.0552 (180deg=-0.339) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -160:sc= 0 USER MOD Single : A 10 SER OG : rot 73:sc= 0.748 USER MOD Single : A 15 SER OG : rot 33:sc= 0.0401 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0788 F(o=-1.3,f=-0.079) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0405 (180deg=-0.233) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.0382 (180deg=-0.315) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0133 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 10.609 7.310 -12.273 1.00 15.27 N ATOM 2 CA GLU A 1 9.483 6.419 -11.895 1.00 14.98 C ATOM 3 C GLU A 1 9.586 6.005 -10.430 1.00 13.99 C ATOM 4 O GLU A 1 8.577 5.895 -9.733 1.00 13.83 O ATOM 5 CB GLU A 1 9.476 5.175 -12.786 1.00 15.53 C ATOM 6 CG GLU A 1 8.277 4.267 -12.565 1.00 16.05 C ATOM 7 CD GLU A 1 8.333 3.012 -13.414 1.00 16.72 C ATOM 8 OE1 GLU A 1 7.911 3.074 -14.589 1.00 17.28 O ATOM 9 OE2 GLU A 1 8.801 1.971 -12.907 1.00 16.78 O ATOM 0 H1 GLU A 1 10.423 7.727 -13.207 1.00 15.27 H new ATOM 0 H2 GLU A 1 10.703 8.069 -11.568 1.00 15.27 H new ATOM 0 H3 GLU A 1 11.491 6.759 -12.309 1.00 15.27 H new ATOM 0 HA GLU A 1 8.552 6.968 -12.035 1.00 14.98 H new ATOM 0 HB2 GLU A 1 9.495 5.488 -13.830 1.00 15.53 H new ATOM 0 HB3 GLU A 1 10.388 4.606 -12.607 1.00 15.53 H new ATOM 0 HG2 GLU A 1 8.226 3.988 -11.513 1.00 16.05 H new ATOM 0 HG3 GLU A 1 7.363 4.816 -12.793 1.00 16.05 H new ATOM 18 N HIS A 2 10.813 5.781 -9.971 1.00 13.48 N ATOM 19 CA HIS A 2 11.054 5.378 -8.589 1.00 12.64 C ATOM 20 C HIS A 2 11.382 6.585 -7.718 1.00 11.78 C ATOM 21 O HIS A 2 11.883 7.597 -8.209 1.00 11.80 O ATOM 22 CB HIS A 2 12.197 4.366 -8.523 1.00 12.91 C ATOM 23 CG HIS A 2 11.887 3.067 -9.198 1.00 13.37 C ATOM 24 ND1 HIS A 2 12.300 2.766 -10.478 1.00 13.89 N ATOM 25 CD2 HIS A 2 11.202 1.986 -8.761 1.00 13.58 C ATOM 26 CE1 HIS A 2 11.880 1.556 -10.800 1.00 14.38 C ATOM 27 NE2 HIS A 2 11.212 1.060 -9.775 1.00 14.21 N ATOM 0 H HIS A 2 11.657 5.872 -10.536 1.00 13.48 H new ATOM 0 HA HIS A 2 10.143 4.915 -8.210 1.00 12.64 H new ATOM 0 HB2 HIS A 2 13.084 4.802 -8.983 1.00 12.91 H new ATOM 0 HB3 HIS A 2 12.441 4.174 -7.478 1.00 12.91 H new ATOM 0 HD2 HIS A 2 10.734 1.872 -7.794 1.00 13.58 H new ATOM 0 HE1 HIS A 2 12.054 1.057 -11.742 1.00 14.38 H new ATOM 0 HE2 HIS A 2 10.775 0.139 -9.742 1.00 14.21 H new ATOM 36 N LYS A 3 11.098 6.465 -6.422 1.00 11.20 N ATOM 37 CA LYS A 3 11.362 7.542 -5.470 1.00 10.50 C ATOM 38 C LYS A 3 10.601 8.809 -5.849 1.00 9.62 C ATOM 39 O LYS A 3 10.978 9.518 -6.782 1.00 9.65 O ATOM 40 CB LYS A 3 12.862 7.832 -5.395 1.00 10.77 C ATOM 41 CG LYS A 3 13.686 6.655 -4.894 1.00 11.31 C ATOM 42 CD LYS A 3 13.437 6.385 -3.418 1.00 11.73 C ATOM 43 CE LYS A 3 14.069 7.453 -2.540 1.00 12.03 C ATOM 44 NZ LYS A 3 15.555 7.439 -2.630 1.00 12.33 N ATOM 0 H LYS A 3 10.684 5.630 -6.007 1.00 11.20 H new ATOM 0 HA LYS A 3 11.015 7.216 -4.490 1.00 10.50 H new ATOM 0 HB2 LYS A 3 13.218 8.119 -6.384 1.00 10.77 H new ATOM 0 HB3 LYS A 3 13.026 8.686 -4.737 1.00 10.77 H new ATOM 0 HG2 LYS A 3 13.440 5.765 -5.474 1.00 11.31 H new ATOM 0 HG3 LYS A 3 14.745 6.857 -5.054 1.00 11.31 H new ATOM 0 HD2 LYS A 3 12.364 6.347 -3.230 1.00 11.73 H new ATOM 0 HD3 LYS A 3 13.842 5.408 -3.153 1.00 11.73 H new ATOM 0 HE2 LYS A 3 13.697 8.434 -2.837 1.00 12.03 H new ATOM 0 HE3 LYS A 3 13.767 7.297 -1.504 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 15.957 7.949 -1.817 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 15.894 6.456 -2.624 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 15.854 7.903 -3.512 1.00 12.33 H new ATOM 58 N HIS A 4 9.528 9.091 -5.116 1.00 9.05 N ATOM 59 CA HIS A 4 8.710 10.269 -5.377 1.00 8.40 C ATOM 60 C HIS A 4 8.340 10.976 -4.079 1.00 7.61 C ATOM 61 O HIS A 4 8.726 12.123 -3.850 1.00 7.52 O ATOM 62 CB HIS A 4 7.441 9.873 -6.138 1.00 8.77 C ATOM 63 CG HIS A 4 6.550 11.030 -6.468 1.00 9.39 C ATOM 64 ND1 HIS A 4 5.237 11.111 -6.055 1.00 10.04 N ATOM 65 CD2 HIS A 4 6.787 12.156 -7.182 1.00 9.70 C ATOM 66 CE1 HIS A 4 4.706 12.235 -6.499 1.00 10.69 C ATOM 67 NE2 HIS A 4 5.624 12.887 -7.185 1.00 10.51 N ATOM 0 H HIS A 4 9.205 8.519 -4.336 1.00 9.05 H new ATOM 0 HA HIS A 4 9.293 10.958 -5.988 1.00 8.40 H new ATOM 0 HB2 HIS A 4 7.725 9.369 -7.062 1.00 8.77 H new ATOM 0 HB3 HIS A 4 6.880 9.153 -5.542 1.00 8.77 H new ATOM 0 HD1 HIS A 4 4.752 10.411 -5.494 1.00 10.04 H new ATOM 0 HD2 HIS A 4 7.717 12.428 -7.660 1.00 9.70 H new ATOM 0 HE1 HIS A 4 3.692 12.565 -6.329 1.00 10.69 H new ATOM 76 N SER A 5 7.591 10.281 -3.233 1.00 7.34 N ATOM 77 CA SER A 5 7.163 10.835 -1.953 1.00 6.91 C ATOM 78 C SER A 5 8.052 10.336 -0.818 1.00 6.12 C ATOM 79 O SER A 5 8.716 11.127 -0.146 1.00 6.42 O ATOM 80 CB SER A 5 5.703 10.466 -1.681 1.00 7.32 C ATOM 81 OG SER A 5 5.271 10.977 -0.432 1.00 7.44 O ATOM 0 H SER A 5 7.266 9.330 -3.410 1.00 7.34 H new ATOM 0 HA SER A 5 7.252 11.920 -2.004 1.00 6.91 H new ATOM 0 HB2 SER A 5 5.071 10.860 -2.477 1.00 7.32 H new ATOM 0 HB3 SER A 5 5.591 9.382 -1.692 1.00 7.32 H new ATOM 0 HG SER A 5 4.335 10.729 -0.283 1.00 7.44 H new ATOM 87 N ASP A 6 8.059 9.023 -0.608 1.00 5.43 N ATOM 88 CA ASP A 6 8.870 8.422 0.445 1.00 5.01 C ATOM 89 C ASP A 6 9.628 7.205 -0.074 1.00 4.26 C ATOM 90 O ASP A 6 10.841 7.094 0.106 1.00 4.66 O ATOM 91 CB ASP A 6 7.993 8.021 1.633 1.00 5.54 C ATOM 92 CG ASP A 6 8.784 7.326 2.724 1.00 5.91 C ATOM 93 OD1 ASP A 6 9.413 8.030 3.543 1.00 6.08 O ATOM 94 OD2 ASP A 6 8.775 6.077 2.761 1.00 6.35 O ATOM 0 H ASP A 6 7.513 8.356 -1.153 1.00 5.43 H new ATOM 0 HA ASP A 6 9.596 9.166 0.773 1.00 5.01 H new ATOM 0 HB2 ASP A 6 7.514 8.910 2.044 1.00 5.54 H new ATOM 0 HB3 ASP A 6 7.197 7.361 1.288 1.00 5.54 H new ATOM 99 N GLU A 7 8.906 6.295 -0.720 1.00 3.45 N ATOM 100 CA GLU A 7 9.513 5.084 -1.264 1.00 3.22 C ATOM 101 C GLU A 7 8.676 4.531 -2.415 1.00 2.97 C ATOM 102 O GLU A 7 9.053 4.650 -3.580 1.00 3.71 O ATOM 103 CB GLU A 7 9.662 4.027 -0.166 1.00 3.63 C ATOM 104 CG GLU A 7 10.414 2.784 -0.614 1.00 4.33 C ATOM 105 CD GLU A 7 10.484 1.726 0.470 1.00 5.14 C ATOM 106 OE1 GLU A 7 11.348 1.848 1.364 1.00 5.70 O ATOM 107 OE2 GLU A 7 9.676 0.775 0.425 1.00 5.53 O ATOM 0 H GLU A 7 7.902 6.372 -0.880 1.00 3.45 H new ATOM 0 HA GLU A 7 10.501 5.338 -1.647 1.00 3.22 H new ATOM 0 HB2 GLU A 7 10.182 4.469 0.684 1.00 3.63 H new ATOM 0 HB3 GLU A 7 8.671 3.736 0.183 1.00 3.63 H new ATOM 0 HG2 GLU A 7 9.926 2.366 -1.495 1.00 4.33 H new ATOM 0 HG3 GLU A 7 11.425 3.062 -0.912 1.00 4.33 H new ATOM 114 N SER A 8 7.539 3.930 -2.078 1.00 2.36 N ATOM 115 CA SER A 8 6.644 3.367 -3.083 1.00 2.62 C ATOM 116 C SER A 8 5.500 4.332 -3.369 1.00 2.63 C ATOM 117 O SER A 8 4.409 3.916 -3.762 1.00 3.28 O ATOM 118 CB SER A 8 6.089 2.022 -2.609 1.00 2.95 C ATOM 119 OG SER A 8 7.133 1.090 -2.385 1.00 3.33 O ATOM 0 H SER A 8 7.216 3.820 -1.117 1.00 2.36 H new ATOM 0 HA SER A 8 7.210 3.208 -4.001 1.00 2.62 H new ATOM 0 HB2 SER A 8 5.520 2.163 -1.690 1.00 2.95 H new ATOM 0 HB3 SER A 8 5.398 1.627 -3.354 1.00 2.95 H new ATOM 0 HG SER A 8 6.768 0.181 -2.396 1.00 3.33 H new ATOM 125 N THR A 9 5.772 5.623 -3.167 1.00 2.59 N ATOM 126 CA THR A 9 4.789 6.686 -3.386 1.00 3.39 C ATOM 127 C THR A 9 3.403 6.292 -2.874 1.00 3.10 C ATOM 128 O THR A 9 2.382 6.731 -3.406 1.00 3.89 O ATOM 129 CB THR A 9 4.700 7.093 -4.876 1.00 4.51 C ATOM 130 OG1 THR A 9 3.887 8.264 -5.013 1.00 5.10 O ATOM 131 CG2 THR A 9 4.122 5.977 -5.735 1.00 5.26 C ATOM 0 H THR A 9 6.680 5.961 -2.847 1.00 2.59 H new ATOM 0 HA THR A 9 5.138 7.546 -2.815 1.00 3.39 H new ATOM 0 HB THR A 9 5.714 7.296 -5.221 1.00 4.51 H new ATOM 0 HG1 THR A 9 3.075 8.164 -4.473 1.00 5.10 H new ATOM 0 HG21 THR A 9 4.077 6.304 -6.774 1.00 5.26 H new ATOM 0 HG22 THR A 9 4.757 5.094 -5.660 1.00 5.26 H new ATOM 0 HG23 THR A 9 3.118 5.733 -5.387 1.00 5.26 H new ATOM 139 N SER A 10 3.380 5.473 -1.827 1.00 2.28 N ATOM 140 CA SER A 10 2.128 5.019 -1.233 1.00 2.28 C ATOM 141 C SER A 10 2.226 5.004 0.289 1.00 1.71 C ATOM 142 O SER A 10 1.476 5.698 0.975 1.00 2.23 O ATOM 143 CB SER A 10 1.772 3.623 -1.749 1.00 2.92 C ATOM 144 OG SER A 10 1.622 3.623 -3.158 1.00 3.45 O ATOM 0 H SER A 10 4.217 5.109 -1.372 1.00 2.28 H new ATOM 0 HA SER A 10 1.341 5.715 -1.522 1.00 2.28 H new ATOM 0 HB2 SER A 10 2.551 2.917 -1.463 1.00 2.92 H new ATOM 0 HB3 SER A 10 0.847 3.284 -1.282 1.00 2.92 H new ATOM 0 HG SER A 10 2.502 3.704 -3.581 1.00 3.45 H new ATOM 150 N GLU A 11 3.160 4.211 0.809 1.00 1.42 N ATOM 151 CA GLU A 11 3.361 4.104 2.249 1.00 2.28 C ATOM 152 C GLU A 11 4.626 3.317 2.562 1.00 2.62 C ATOM 153 O GLU A 11 5.676 3.890 2.849 1.00 3.53 O ATOM 154 CB GLU A 11 2.147 3.446 2.913 1.00 3.16 C ATOM 155 CG GLU A 11 2.296 3.258 4.415 1.00 4.08 C ATOM 156 CD GLU A 11 1.038 2.714 5.064 1.00 4.88 C ATOM 157 OE1 GLU A 11 0.184 3.525 5.477 1.00 5.13 O ATOM 158 OE2 GLU A 11 0.908 1.475 5.157 1.00 5.55 O ATOM 0 H GLU A 11 3.790 3.633 0.252 1.00 1.42 H new ATOM 0 HA GLU A 11 3.475 5.111 2.651 1.00 2.28 H new ATOM 0 HB2 GLU A 11 1.264 4.054 2.718 1.00 3.16 H new ATOM 0 HB3 GLU A 11 1.973 2.475 2.450 1.00 3.16 H new ATOM 0 HG2 GLU A 11 3.125 2.578 4.611 1.00 4.08 H new ATOM 0 HG3 GLU A 11 2.552 4.213 4.873 1.00 4.08 H new HETATM 165 N SEP A 12 4.509 2.001 2.503 1.00 2.45 N HETATM 166 CA SEP A 12 5.634 1.115 2.779 1.00 3.26 C HETATM 167 CB SEP A 12 5.468 0.460 4.150 1.00 4.22 C HETATM 168 OG SEP A 12 5.304 1.436 5.165 1.00 4.96 O HETATM 169 C SEP A 12 5.766 0.042 1.700 1.00 3.29 C HETATM 170 O SEP A 12 6.723 -0.731 1.696 1.00 4.19 O HETATM 171 P SEP A 12 4.880 0.704 6.534 1.00 5.87 P HETATM 172 O1P SEP A 12 6.173 -0.023 7.161 1.00 6.41 O HETATM 173 O2P SEP A 12 4.495 1.822 7.627 1.00 6.24 O HETATM 174 O3P SEP A 12 3.505 -0.098 6.296 1.00 6.47 O HETATM 0 HB3 SEP A 12 4.604 -0.204 4.137 1.00 4.22 H new HETATM 0 HB2 SEP A 12 6.340 -0.156 4.370 1.00 4.22 H new HETATM 0 HA SEP A 12 6.544 1.715 2.778 1.00 3.26 H new ATOM 179 N PHE A 13 4.802 0.008 0.785 1.00 2.48 N ATOM 180 CA PHE A 13 4.801 -0.960 -0.302 1.00 2.60 C ATOM 181 C PHE A 13 3.839 -0.516 -1.393 1.00 2.06 C ATOM 182 O PHE A 13 3.453 0.651 -1.451 1.00 2.38 O ATOM 183 CB PHE A 13 4.412 -2.349 0.215 1.00 3.45 C ATOM 184 CG PHE A 13 5.579 -3.285 0.363 1.00 4.04 C ATOM 185 CD1 PHE A 13 6.270 -3.733 -0.751 1.00 4.66 C ATOM 186 CD2 PHE A 13 5.985 -3.713 1.616 1.00 4.44 C ATOM 187 CE1 PHE A 13 7.344 -4.593 -0.617 1.00 5.49 C ATOM 188 CE2 PHE A 13 7.058 -4.572 1.757 1.00 5.33 C ATOM 189 CZ PHE A 13 7.735 -5.021 0.633 1.00 5.79 C ATOM 0 H PHE A 13 4.006 0.646 0.777 1.00 2.48 H new ATOM 0 HA PHE A 13 5.807 -1.017 -0.718 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.918 -2.243 1.181 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.686 -2.791 -0.468 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.966 -3.407 -1.735 1.00 4.66 H new ATOM 0 HD2 PHE A 13 5.456 -3.371 2.494 1.00 4.44 H new ATOM 0 HE1 PHE A 13 7.877 -4.930 -1.494 1.00 5.49 H new ATOM 0 HE2 PHE A 13 7.369 -4.893 2.740 1.00 5.33 H new ATOM 0 HZ PHE A 13 8.566 -5.704 0.737 1.00 5.79 H new ATOM 199 N GLU A 14 3.452 -1.444 -2.258 1.00 2.04 N ATOM 200 CA GLU A 14 2.538 -1.128 -3.340 1.00 2.10 C ATOM 201 C GLU A 14 1.970 -2.396 -3.969 1.00 2.18 C ATOM 202 O GLU A 14 0.781 -2.463 -4.281 1.00 2.76 O ATOM 203 CB GLU A 14 3.253 -0.286 -4.394 1.00 2.40 C ATOM 204 CG GLU A 14 2.347 0.150 -5.527 1.00 3.05 C ATOM 205 CD GLU A 14 3.079 0.946 -6.589 1.00 3.61 C ATOM 206 OE1 GLU A 14 3.276 2.163 -6.387 1.00 4.14 O ATOM 207 OE2 GLU A 14 3.454 0.353 -7.623 1.00 3.89 O ATOM 0 H GLU A 14 3.757 -2.417 -2.229 1.00 2.04 H new ATOM 0 HA GLU A 14 1.705 -0.557 -2.930 1.00 2.10 H new ATOM 0 HB2 GLU A 14 3.678 0.597 -3.917 1.00 2.40 H new ATOM 0 HB3 GLU A 14 4.085 -0.858 -4.803 1.00 2.40 H new ATOM 0 HG2 GLU A 14 1.896 -0.730 -5.985 1.00 3.05 H new ATOM 0 HG3 GLU A 14 1.533 0.752 -5.124 1.00 3.05 H new ATOM 214 N SER A 15 2.825 -3.398 -4.151 1.00 2.07 N ATOM 215 CA SER A 15 2.402 -4.663 -4.743 1.00 2.41 C ATOM 216 C SER A 15 3.489 -5.725 -4.616 1.00 1.74 C ATOM 217 O SER A 15 4.659 -5.472 -4.906 1.00 1.50 O ATOM 218 CB SER A 15 2.039 -4.471 -6.215 1.00 3.26 C ATOM 219 OG SER A 15 3.140 -3.971 -6.953 1.00 3.94 O ATOM 0 H SER A 15 3.812 -3.359 -3.898 1.00 2.07 H new ATOM 0 HA SER A 15 1.522 -5.004 -4.197 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.715 -5.421 -6.639 1.00 3.26 H new ATOM 0 HB3 SER A 15 1.199 -3.782 -6.298 1.00 3.26 H new ATOM 0 HG SER A 15 3.974 -4.320 -6.574 1.00 3.94 H new ATOM 225 N ILE A 16 3.090 -6.914 -4.179 1.00 1.74 N ATOM 226 CA ILE A 16 4.019 -8.026 -4.019 1.00 1.55 C ATOM 227 C ILE A 16 3.389 -9.327 -4.504 1.00 1.46 C ATOM 228 O ILE A 16 4.090 -10.280 -4.847 1.00 1.88 O ATOM 229 CB ILE A 16 4.456 -8.194 -2.556 1.00 1.91 C ATOM 230 CG1 ILE A 16 3.241 -8.416 -1.660 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.251 -6.979 -2.098 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.609 -8.775 -0.242 1.00 2.80 C ATOM 0 H ILE A 16 2.126 -7.133 -3.928 1.00 1.74 H new ATOM 0 HA ILE A 16 4.898 -7.797 -4.621 1.00 1.55 H new ATOM 0 HB ILE A 16 5.099 -9.071 -2.482 1.00 1.91 H new ATOM 0 HG12 ILE A 16 2.632 -7.512 -1.653 1.00 2.50 H new ATOM 0 HG13 ILE A 16 2.626 -9.211 -2.082 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.554 -7.113 -1.059 1.00 2.50 H new ATOM 0 HG22 ILE A 16 6.137 -6.867 -2.723 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.632 -6.086 -2.183 1.00 2.50 H new ATOM 0 HD11 ILE A 16 2.701 -8.920 0.344 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.193 -9.695 -0.240 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.199 -7.970 0.196 1.00 2.80 H new ATOM 244 N ALA A 17 2.059 -9.351 -4.534 1.00 1.37 N ATOM 245 CA ALA A 17 1.319 -10.529 -4.974 1.00 1.86 C ATOM 246 C ALA A 17 -0.177 -10.230 -5.083 1.00 1.46 C ATOM 247 O ALA A 17 -0.626 -9.646 -6.069 1.00 1.81 O ATOM 248 CB ALA A 17 1.567 -11.696 -4.027 1.00 2.89 C ATOM 0 H ALA A 17 1.471 -8.565 -4.258 1.00 1.37 H new ATOM 0 HA ALA A 17 1.678 -10.805 -5.966 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.008 -12.567 -4.369 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.631 -11.931 -4.010 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.239 -11.426 -3.023 1.00 2.89 H new ATOM 254 N ASP A 18 -0.941 -10.625 -4.062 1.00 1.71 N ATOM 255 CA ASP A 18 -2.386 -10.401 -4.044 1.00 1.87 C ATOM 256 C ASP A 18 -3.010 -10.983 -2.777 1.00 1.91 C ATOM 257 O ASP A 18 -4.202 -11.289 -2.747 1.00 2.38 O ATOM 258 CB ASP A 18 -3.043 -11.029 -5.278 1.00 2.38 C ATOM 259 CG ASP A 18 -2.699 -12.497 -5.437 1.00 3.21 C ATOM 260 OD1 ASP A 18 -3.355 -13.335 -4.784 1.00 3.72 O ATOM 261 OD2 ASP A 18 -1.771 -12.809 -6.213 1.00 3.80 O ATOM 0 H ASP A 18 -0.581 -11.103 -3.236 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.558 -9.325 -4.058 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -4.125 -10.919 -5.205 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.727 -10.487 -6.169 1.00 2.38 H new ATOM 266 N ASN A 19 -2.200 -11.126 -1.731 1.00 1.61 N ATOM 267 CA ASN A 19 -2.677 -11.681 -0.466 1.00 1.80 C ATOM 268 C ASN A 19 -2.269 -10.803 0.715 1.00 1.58 C ATOM 269 O ASN A 19 -2.714 -11.021 1.842 1.00 1.87 O ATOM 270 CB ASN A 19 -2.131 -13.096 -0.270 1.00 2.11 C ATOM 271 CG ASN A 19 -0.619 -13.119 -0.144 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.077 -13.012 0.954 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.067 -13.260 -1.273 1.00 2.02 N ATOM 0 H ASN A 19 -1.214 -10.866 -1.733 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.766 -11.715 -0.507 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.574 -13.533 0.625 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.432 -13.719 -1.112 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.086 -13.283 -1.251 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.426 -13.345 -2.162 1.00 2.02 H new ATOM 280 N ASN A 20 -1.420 -9.814 0.452 1.00 1.29 N ATOM 281 CA ASN A 20 -0.951 -8.912 1.500 1.00 1.36 C ATOM 282 C ASN A 20 -1.042 -7.455 1.053 1.00 1.25 C ATOM 283 O ASN A 20 -1.703 -6.636 1.690 1.00 1.53 O ATOM 284 CB ASN A 20 0.494 -9.243 1.876 1.00 1.61 C ATOM 285 CG ASN A 20 1.065 -8.252 2.868 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.336 -7.039 2.398 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 1.251 -8.568 4.043 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.043 -9.617 -0.475 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.593 -9.049 2.370 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.537 -10.246 2.300 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.110 -9.251 0.977 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.028 -9.512 4.359 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.628 -7.886 4.701 1.00 2.02 H new ATOM 294 N ASP A 21 -0.352 -7.140 -0.034 1.00 1.13 N ATOM 295 CA ASP A 21 -0.348 -5.790 -0.577 1.00 1.25 C ATOM 296 C ASP A 21 -1.767 -5.366 -0.913 1.00 1.18 C ATOM 297 O ASP A 21 -2.181 -4.249 -0.608 1.00 1.35 O ATOM 298 CB ASP A 21 0.534 -5.718 -1.824 1.00 1.55 C ATOM 299 CG ASP A 21 0.056 -6.644 -2.926 1.00 2.32 C ATOM 300 OD1 ASP A 21 0.237 -7.872 -2.789 1.00 2.65 O ATOM 301 OD2 ASP A 21 -0.498 -6.140 -3.926 1.00 2.98 O ATOM 0 H ASP A 21 0.215 -7.805 -0.559 1.00 1.13 H new ATOM 0 HA ASP A 21 0.059 -5.111 0.172 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.550 -4.693 -2.196 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.559 -5.976 -1.556 1.00 1.55 H new ATOM 306 N ASP A 22 -2.506 -6.269 -1.543 1.00 1.15 N ATOM 307 CA ASP A 22 -3.887 -6.008 -1.900 1.00 1.37 C ATOM 308 C ASP A 22 -4.793 -6.341 -0.723 1.00 1.28 C ATOM 309 O ASP A 22 -5.999 -6.530 -0.885 1.00 1.60 O ATOM 310 CB ASP A 22 -4.280 -6.838 -3.121 1.00 1.75 C ATOM 311 CG ASP A 22 -3.724 -6.270 -4.412 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.179 -5.183 -4.826 1.00 3.05 O ATOM 313 OD2 ASP A 22 -2.832 -6.910 -5.009 1.00 2.91 O ATOM 0 H ASP A 22 -2.167 -7.191 -1.817 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.999 -4.952 -2.147 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -3.921 -7.859 -2.993 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.367 -6.888 -3.188 1.00 1.75 H new ATOM 318 N SER A 23 -4.197 -6.411 0.468 1.00 1.06 N ATOM 319 CA SER A 23 -4.942 -6.724 1.678 1.00 1.28 C ATOM 320 C SER A 23 -5.050 -5.501 2.581 1.00 1.19 C ATOM 321 O SER A 23 -6.129 -5.195 3.089 1.00 1.48 O ATOM 322 CB SER A 23 -4.283 -7.879 2.436 1.00 1.69 C ATOM 323 OG SER A 23 -5.052 -8.255 3.565 1.00 1.83 O ATOM 0 H SER A 23 -3.200 -6.254 0.616 1.00 1.06 H new ATOM 0 HA SER A 23 -5.947 -7.027 1.383 1.00 1.28 H new ATOM 0 HB2 SER A 23 -4.166 -8.735 1.771 1.00 1.69 H new ATOM 0 HB3 SER A 23 -3.283 -7.585 2.755 1.00 1.69 H new ATOM 0 HG SER A 23 -4.610 -8.995 4.030 1.00 1.83 H new ATOM 329 N TYR A 24 -3.934 -4.801 2.785 1.00 1.12 N ATOM 330 CA TYR A 24 -3.953 -3.609 3.630 1.00 1.37 C ATOM 331 C TYR A 24 -3.102 -2.478 3.056 1.00 1.32 C ATOM 332 O TYR A 24 -2.984 -1.414 3.665 1.00 1.59 O ATOM 333 CB TYR A 24 -3.509 -3.939 5.056 1.00 1.87 C ATOM 334 CG TYR A 24 -2.136 -4.560 5.161 1.00 1.89 C ATOM 335 CD1 TYR A 24 -1.939 -5.904 4.876 1.00 2.33 C ATOM 336 CD2 TYR A 24 -1.037 -3.798 5.530 1.00 2.07 C ATOM 337 CE1 TYR A 24 -0.685 -6.473 4.958 1.00 2.56 C ATOM 338 CE2 TYR A 24 0.222 -4.361 5.612 1.00 2.53 C ATOM 339 CZ TYR A 24 0.386 -5.703 5.383 1.00 2.61 C ATOM 340 OH TYR A 24 1.647 -6.258 5.406 1.00 3.15 O ATOM 0 H TYR A 24 -3.024 -5.032 2.386 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.985 -3.260 3.656 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -3.525 -3.024 5.648 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -4.236 -4.619 5.500 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -2.781 -6.514 4.585 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -1.167 -2.750 5.756 1.00 2.07 H new ATOM 0 HE1 TYR A 24 -0.539 -7.510 4.693 1.00 2.56 H new ATOM 0 HE2 TYR A 24 1.075 -3.745 5.856 1.00 2.53 H new ATOM 0 HH TYR A 24 2.291 -5.593 5.726 1.00 3.15 H new ATOM 350 N PHE A 25 -2.509 -2.703 1.887 1.00 1.15 N ATOM 351 CA PHE A 25 -1.693 -1.677 1.240 1.00 1.31 C ATOM 352 C PHE A 25 -2.434 -1.086 0.047 1.00 1.30 C ATOM 353 O PHE A 25 -2.206 0.062 -0.335 1.00 1.54 O ATOM 354 CB PHE A 25 -0.350 -2.247 0.781 1.00 1.50 C ATOM 355 CG PHE A 25 0.717 -2.225 1.838 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.122 -1.029 2.408 1.00 3.02 C ATOM 357 CD2 PHE A 25 1.306 -3.403 2.271 1.00 3.40 C ATOM 358 CE1 PHE A 25 2.095 -1.007 3.388 1.00 4.06 C ATOM 359 CE2 PHE A 25 2.280 -3.388 3.250 1.00 4.43 C ATOM 360 CZ PHE A 25 2.705 -2.181 3.780 1.00 4.66 C ATOM 0 H PHE A 25 -2.576 -3.580 1.370 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.503 -0.892 1.972 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.498 -3.275 0.450 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.003 -1.680 -0.083 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.672 -0.103 2.082 1.00 3.02 H new ATOM 0 HD2 PHE A 25 1.000 -4.344 1.838 1.00 3.40 H new ATOM 0 HE1 PHE A 25 2.378 -0.071 3.847 1.00 4.06 H new ATOM 0 HE2 PHE A 25 2.709 -4.315 3.601 1.00 4.43 H new ATOM 0 HZ PHE A 25 3.511 -2.159 4.498 1.00 4.66 H new ATOM 370 N GLN A 26 -3.325 -1.883 -0.536 1.00 1.20 N ATOM 371 CA GLN A 26 -4.107 -1.452 -1.687 1.00 1.44 C ATOM 372 C GLN A 26 -5.598 -1.618 -1.421 1.00 1.38 C ATOM 373 O GLN A 26 -6.427 -0.973 -2.064 1.00 1.69 O ATOM 374 CB GLN A 26 -3.704 -2.246 -2.930 1.00 1.78 C ATOM 375 CG GLN A 26 -3.048 -1.396 -4.007 1.00 2.32 C ATOM 376 CD GLN A 26 -3.984 -0.345 -4.574 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.274 -0.656 -4.614 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -3.550 0.737 -4.975 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.523 -2.835 -0.227 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.903 -0.395 -1.861 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.018 -3.040 -2.637 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.589 -2.727 -3.347 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -2.167 -0.906 -3.591 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -2.702 -2.042 -4.814 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -2.551 0.935 -4.926 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.190 1.434 -5.356 1.00 3.30 H new ATOM 387 N ARG A 27 -5.934 -2.494 -0.477 1.00 1.20 N ATOM 388 CA ARG A 27 -7.326 -2.736 -0.123 1.00 1.45 C ATOM 389 C ARG A 27 -7.838 -1.641 0.809 1.00 1.35 C ATOM 390 O ARG A 27 -8.229 -1.907 1.946 1.00 1.64 O ATOM 391 CB ARG A 27 -7.468 -4.106 0.543 1.00 2.15 C ATOM 392 CG ARG A 27 -8.727 -4.858 0.140 1.00 3.08 C ATOM 393 CD ARG A 27 -9.980 -4.184 0.673 1.00 3.84 C ATOM 394 NE ARG A 27 -10.027 -4.193 2.133 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.027 -3.679 2.844 1.00 5.31 C ATOM 396 NH1 ARG A 27 -12.056 -3.110 2.231 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.996 -3.733 4.169 1.00 6.11 N ATOM 0 H ARG A 27 -5.261 -3.046 0.054 1.00 1.20 H new ATOM 0 HA ARG A 27 -7.924 -2.722 -1.034 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.598 -4.713 0.293 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.465 -3.975 1.625 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.782 -4.920 -0.947 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -8.676 -5.880 0.515 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -10.018 -3.155 0.315 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -10.860 -4.692 0.279 1.00 3.84 H new ATOM 0 HE ARG A 27 -9.248 -4.618 2.636 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -12.082 -3.066 1.212 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.822 -2.717 2.778 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.205 -4.169 4.643 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.763 -3.339 4.714 1.00 6.11 H new ATOM 411 N LYS A 28 -7.829 -0.405 0.315 1.00 1.90 N ATOM 412 CA LYS A 28 -8.283 0.742 1.092 1.00 2.55 C ATOM 413 C LYS A 28 -7.534 0.838 2.423 1.00 3.14 C ATOM 414 O LYS A 28 -8.019 0.360 3.450 1.00 3.92 O ATOM 415 CB LYS A 28 -9.788 0.658 1.332 1.00 3.38 C ATOM 416 CG LYS A 28 -10.596 0.985 0.093 1.00 3.76 C ATOM 417 CD LYS A 28 -10.614 2.478 -0.178 1.00 3.80 C ATOM 418 CE LYS A 28 -11.466 2.814 -1.391 1.00 4.73 C ATOM 419 NZ LYS A 28 -12.895 2.448 -1.186 1.00 5.48 N ATOM 0 H LYS A 28 -7.510 -0.173 -0.626 1.00 1.90 H new ATOM 0 HA LYS A 28 -8.068 1.645 0.520 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -10.042 -0.346 1.672 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -10.063 1.345 2.132 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -10.175 0.463 -0.766 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -11.617 0.624 0.217 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -11.000 3.003 0.696 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -9.596 2.832 -0.338 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -11.391 3.881 -1.602 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -11.078 2.288 -2.264 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -13.478 2.899 -1.920 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -13.001 1.415 -1.246 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -13.206 2.774 -0.249 1.00 5.48 H new ATOM 433 N PRO A 29 -6.335 1.451 2.422 1.00 3.31 N ATOM 434 CA PRO A 29 -5.524 1.605 3.620 1.00 4.29 C ATOM 435 C PRO A 29 -5.847 2.881 4.388 1.00 4.92 C ATOM 436 O PRO A 29 -5.599 3.988 3.908 1.00 5.65 O ATOM 437 CB PRO A 29 -4.093 1.658 3.074 1.00 4.65 C ATOM 438 CG PRO A 29 -4.204 2.010 1.618 1.00 4.03 C ATOM 439 CD PRO A 29 -5.671 2.040 1.254 1.00 3.18 C ATOM 0 HA PRO A 29 -5.697 0.798 4.332 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -3.501 2.401 3.609 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -3.593 0.698 3.204 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -3.744 2.979 1.424 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -3.675 1.278 1.008 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -6.016 3.057 1.069 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -5.870 1.466 0.349 1.00 3.18 H new ATOM 447 N LYS A 30 -6.406 2.717 5.583 1.00 4.89 N ATOM 448 CA LYS A 30 -6.755 3.853 6.429 1.00 5.64 C ATOM 449 C LYS A 30 -6.658 3.478 7.903 1.00 6.03 C ATOM 450 O LYS A 30 -6.858 4.314 8.783 1.00 5.94 O ATOM 451 CB LYS A 30 -8.160 4.367 6.099 1.00 5.67 C ATOM 452 CG LYS A 30 -9.077 3.321 5.482 1.00 5.27 C ATOM 453 CD LYS A 30 -9.333 2.163 6.431 1.00 5.97 C ATOM 454 CE LYS A 30 -10.317 1.168 5.838 1.00 6.30 C ATOM 455 NZ LYS A 30 -11.652 1.781 5.598 1.00 6.82 N ATOM 0 H LYS A 30 -6.627 1.807 5.988 1.00 4.89 H new ATOM 0 HA LYS A 30 -6.042 4.653 6.230 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -8.620 4.745 7.012 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -8.075 5.210 5.413 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -10.025 3.784 5.210 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -8.631 2.944 4.562 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -8.393 1.659 6.654 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -9.722 2.544 7.375 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -9.921 0.782 4.899 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -10.424 0.318 6.512 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -12.358 1.031 5.456 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -11.922 2.359 6.420 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -11.611 2.383 4.751 1.00 6.82 H new ATOM 469 N LEU A 31 -6.344 2.214 8.147 1.00 6.79 N ATOM 470 CA LEU A 31 -6.196 1.691 9.504 1.00 7.55 C ATOM 471 C LEU A 31 -7.335 2.148 10.415 1.00 7.97 C ATOM 472 O LEU A 31 -7.132 2.370 11.609 1.00 8.16 O ATOM 473 CB LEU A 31 -4.852 2.130 10.096 1.00 8.52 C ATOM 474 CG LEU A 31 -3.611 1.527 9.432 1.00 8.67 C ATOM 475 CD1 LEU A 31 -3.375 2.141 8.060 1.00 9.40 C ATOM 476 CD2 LEU A 31 -2.389 1.719 10.318 1.00 9.08 C ATOM 0 H LEU A 31 -6.184 1.522 7.415 1.00 6.79 H new ATOM 0 HA LEU A 31 -6.231 0.603 9.442 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -4.785 3.216 10.033 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -4.839 1.870 11.155 1.00 8.52 H new ATOM 0 HG LEU A 31 -3.782 0.459 9.300 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -2.488 1.696 7.610 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -4.239 1.952 7.423 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -3.229 3.216 8.163 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -1.515 1.285 9.832 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -2.222 2.784 10.482 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -2.553 1.226 11.276 1.00 9.08 H new ATOM 488 N THR A 32 -8.533 2.277 9.852 1.00 8.36 N ATOM 489 CA THR A 32 -9.693 2.707 10.627 1.00 9.01 C ATOM 490 C THR A 32 -10.997 2.293 9.950 1.00 9.03 C ATOM 491 O THR A 32 -10.985 1.630 8.912 1.00 9.14 O ATOM 492 CB THR A 32 -9.690 4.236 10.834 1.00 9.92 C ATOM 493 OG1 THR A 32 -10.726 4.614 11.748 1.00 10.12 O ATOM 494 CG2 THR A 32 -9.886 4.964 9.511 1.00 10.36 C ATOM 0 H THR A 32 -8.726 2.091 8.868 1.00 8.36 H new ATOM 0 HA THR A 32 -9.626 2.216 11.598 1.00 9.01 H new ATOM 0 HB THR A 32 -8.722 4.518 11.248 1.00 9.92 H new ATOM 0 HG1 THR A 32 -10.713 5.586 11.873 1.00 10.12 H new ATOM 0 HG21 THR A 32 -9.880 6.040 9.684 1.00 10.36 H new ATOM 0 HG22 THR A 32 -9.078 4.702 8.828 1.00 10.36 H new ATOM 0 HG23 THR A 32 -10.840 4.672 9.073 1.00 10.36 H new ATOM 502 N GLU A 33 -12.121 2.677 10.548 1.00 9.18 N ATOM 503 CA GLU A 33 -13.432 2.349 10.000 1.00 9.47 C ATOM 504 C GLU A 33 -14.291 3.602 9.872 1.00 9.55 C ATOM 505 O GLU A 33 -13.957 4.655 10.420 1.00 10.12 O ATOM 506 CB GLU A 33 -14.141 1.313 10.878 1.00 9.81 C ATOM 507 CG GLU A 33 -14.444 1.800 12.288 1.00 10.12 C ATOM 508 CD GLU A 33 -13.196 1.955 13.137 1.00 10.74 C ATOM 509 OE1 GLU A 33 -12.673 0.928 13.614 1.00 10.99 O ATOM 510 OE2 GLU A 33 -12.746 3.105 13.327 1.00 11.13 O ATOM 0 H GLU A 33 -12.150 3.216 11.413 1.00 9.18 H new ATOM 0 HA GLU A 33 -13.286 1.924 9.007 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -15.075 1.022 10.397 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -13.521 0.418 10.939 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -14.962 2.757 12.233 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -15.122 1.098 12.772 1.00 10.12 H new ATOM 517 N ALA A 34 -15.397 3.485 9.144 1.00 9.20 N ATOM 518 CA ALA A 34 -16.302 4.611 8.944 1.00 9.51 C ATOM 519 C ALA A 34 -16.903 5.072 10.272 1.00 9.93 C ATOM 520 O ALA A 34 -17.071 4.273 11.193 1.00 10.05 O ATOM 521 CB ALA A 34 -17.405 4.238 7.965 1.00 9.41 C ATOM 0 H ALA A 34 -15.688 2.623 8.683 1.00 9.20 H new ATOM 0 HA ALA A 34 -15.727 5.437 8.526 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -18.072 5.089 7.827 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -16.964 3.963 7.007 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -17.971 3.394 8.359 1.00 9.41 H new ATOM 527 N PRO A 35 -17.236 6.373 10.389 1.00 10.42 N ATOM 528 CA PRO A 35 -17.818 6.929 11.617 1.00 11.08 C ATOM 529 C PRO A 35 -19.236 6.424 11.865 1.00 11.60 C ATOM 530 O PRO A 35 -19.384 5.400 12.566 1.00 11.73 O ATOM 531 CB PRO A 35 -17.822 8.438 11.358 1.00 11.62 C ATOM 532 CG PRO A 35 -17.854 8.566 9.876 1.00 11.43 C ATOM 533 CD PRO A 35 -17.070 7.400 9.342 1.00 10.62 C ATOM 534 OXT PRO A 35 -20.188 7.055 11.357 1.00 12.05 O ATOM 0 HA PRO A 35 -17.254 6.639 12.504 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -18.688 8.916 11.816 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -16.936 8.914 11.778 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -18.879 8.550 9.505 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -17.414 9.511 9.556 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -17.457 7.061 8.381 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -16.021 7.655 9.191 1.00 10.62 H new TER 542 PRO A 35