USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 252 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 12 SEP H2 : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD NoAdj-H: A 12 SEP H : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -169:sc= -0.0149 (180deg=-0.219) USER MOD Single : A 2 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.097) USER MOD Single : A 3 LYS NZ :NH3+ -171:sc= -0.55 (180deg=-0.684) 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 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 20 ASN : amide:sc= -10! K(o=-10!,f=-1.8) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= 0.371 USER MOD Single : A 26 GLN : amide:sc= -0.556 K(o=-0.56,f=-1.6) USER MOD Single : A 28 LYS NZ :NH3+ -137:sc= -0.113 (180deg=-0.575) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.225 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 15.363 -0.088 -2.219 1.00 15.27 N ATOM 2 CA GLU A 1 14.088 -0.540 -2.834 1.00 14.98 C ATOM 3 C GLU A 1 13.059 0.585 -2.846 1.00 13.99 C ATOM 4 O GLU A 1 12.446 0.867 -3.874 1.00 13.83 O ATOM 5 CB GLU A 1 13.533 -1.745 -2.070 1.00 15.53 C ATOM 6 CG GLU A 1 14.474 -2.937 -2.045 1.00 16.05 C ATOM 7 CD GLU A 1 14.796 -3.455 -3.433 1.00 16.72 C ATOM 8 OE1 GLU A 1 14.014 -4.277 -3.957 1.00 16.78 O ATOM 9 OE2 GLU A 1 15.830 -3.040 -3.997 1.00 17.28 O ATOM 0 H1 GLU A 1 16.102 -0.800 -2.388 1.00 15.27 H new ATOM 0 H2 GLU A 1 15.651 0.817 -2.643 1.00 15.27 H new ATOM 0 H3 GLU A 1 15.230 0.036 -1.195 1.00 15.27 H new ATOM 0 HA GLU A 1 14.292 -0.830 -3.865 1.00 14.98 H new ATOM 0 HB2 GLU A 1 13.313 -1.445 -1.045 1.00 15.53 H new ATOM 0 HB3 GLU A 1 12.589 -2.048 -2.523 1.00 15.53 H new ATOM 0 HG2 GLU A 1 15.399 -2.654 -1.543 1.00 16.05 H new ATOM 0 HG3 GLU A 1 14.025 -3.738 -1.458 1.00 16.05 H new ATOM 18 N HIS A 2 12.876 1.224 -1.694 1.00 13.48 N ATOM 19 CA HIS A 2 11.920 2.320 -1.570 1.00 12.64 C ATOM 20 C HIS A 2 12.632 3.669 -1.577 1.00 11.78 C ATOM 21 O HIS A 2 13.670 3.837 -0.934 1.00 11.80 O ATOM 22 CB HIS A 2 11.100 2.168 -0.287 1.00 12.91 C ATOM 23 CG HIS A 2 11.936 2.103 0.954 1.00 13.37 C ATOM 24 ND1 HIS A 2 12.246 3.213 1.713 1.00 13.89 N ATOM 25 CD2 HIS A 2 12.527 1.052 1.571 1.00 13.58 C ATOM 26 CE1 HIS A 2 12.992 2.849 2.740 1.00 14.38 C ATOM 27 NE2 HIS A 2 13.176 1.543 2.678 1.00 14.21 N ATOM 0 H HIS A 2 13.377 1.002 -0.834 1.00 13.48 H new ATOM 0 HA HIS A 2 11.249 2.281 -2.428 1.00 12.64 H new ATOM 0 HB2 HIS A 2 10.409 3.007 -0.206 1.00 12.91 H new ATOM 0 HB3 HIS A 2 10.496 1.263 -0.356 1.00 12.91 H new ATOM 0 HD2 HIS A 2 12.494 0.021 1.252 1.00 13.58 H new ATOM 0 HE1 HIS A 2 13.385 3.507 3.501 1.00 14.38 H new ATOM 0 HE2 HIS A 2 13.713 0.988 3.344 1.00 14.21 H new ATOM 36 N LYS A 3 12.069 4.626 -2.305 1.00 11.20 N ATOM 37 CA LYS A 3 12.645 5.961 -2.395 1.00 10.50 C ATOM 38 C LYS A 3 12.546 6.685 -1.056 1.00 9.62 C ATOM 39 O LYS A 3 11.519 6.619 -0.379 1.00 9.65 O ATOM 40 CB LYS A 3 11.929 6.767 -3.479 1.00 10.77 C ATOM 41 CG LYS A 3 12.474 8.174 -3.660 1.00 11.31 C ATOM 42 CD LYS A 3 11.674 8.942 -4.697 1.00 11.73 C ATOM 43 CE LYS A 3 12.207 10.354 -4.880 1.00 12.03 C ATOM 44 NZ LYS A 3 12.202 11.120 -3.604 1.00 12.33 N ATOM 0 H LYS A 3 11.211 4.501 -2.843 1.00 11.20 H new ATOM 0 HA LYS A 3 13.699 5.864 -2.657 1.00 10.50 H new ATOM 0 HB2 LYS A 3 12.007 6.233 -4.426 1.00 10.77 H new ATOM 0 HB3 LYS A 3 10.869 6.827 -3.233 1.00 10.77 H new ATOM 0 HG2 LYS A 3 12.444 8.704 -2.708 1.00 11.31 H new ATOM 0 HG3 LYS A 3 13.519 8.126 -3.965 1.00 11.31 H new ATOM 0 HD2 LYS A 3 11.709 8.413 -5.649 1.00 11.73 H new ATOM 0 HD3 LYS A 3 10.628 8.984 -4.393 1.00 11.73 H new ATOM 0 HE2 LYS A 3 13.223 10.310 -5.273 1.00 12.03 H new ATOM 0 HE3 LYS A 3 11.601 10.877 -5.620 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 12.426 12.117 -3.797 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 11.262 11.055 -3.164 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 12.914 10.724 -2.958 1.00 12.33 H new ATOM 58 N HIS A 4 13.618 7.374 -0.678 1.00 9.05 N ATOM 59 CA HIS A 4 13.647 8.112 0.580 1.00 8.40 C ATOM 60 C HIS A 4 13.021 9.491 0.413 1.00 7.61 C ATOM 61 O HIS A 4 13.581 10.362 -0.254 1.00 7.52 O ATOM 62 CB HIS A 4 15.085 8.251 1.084 1.00 8.77 C ATOM 63 CG HIS A 4 15.740 6.942 1.395 1.00 9.39 C ATOM 64 ND1 HIS A 4 16.690 6.362 0.580 1.00 10.04 N ATOM 65 CD2 HIS A 4 15.582 6.099 2.442 1.00 9.70 C ATOM 66 CE1 HIS A 4 17.085 5.218 1.112 1.00 10.69 C ATOM 67 NE2 HIS A 4 16.428 5.036 2.242 1.00 10.51 N ATOM 0 H HIS A 4 14.477 7.437 -1.224 1.00 9.05 H new ATOM 0 HA HIS A 4 13.066 7.553 1.313 1.00 8.40 H new ATOM 0 HB2 HIS A 4 15.676 8.774 0.332 1.00 8.77 H new ATOM 0 HB3 HIS A 4 15.089 8.872 1.980 1.00 8.77 H new ATOM 0 HD2 HIS A 4 14.914 6.237 3.280 1.00 9.70 H new ATOM 0 HE1 HIS A 4 17.820 4.547 0.693 1.00 10.69 H new ATOM 0 HE2 HIS A 4 16.532 4.236 2.866 1.00 10.51 H new ATOM 76 N SER A 5 11.855 9.682 1.022 1.00 7.34 N ATOM 77 CA SER A 5 11.150 10.957 0.942 1.00 6.91 C ATOM 78 C SER A 5 10.070 11.046 2.014 1.00 6.12 C ATOM 79 O SER A 5 9.694 12.138 2.440 1.00 6.42 O ATOM 80 CB SER A 5 10.524 11.130 -0.443 1.00 7.32 C ATOM 81 OG SER A 5 9.834 12.363 -0.540 1.00 7.44 O ATOM 0 H SER A 5 11.378 8.971 1.576 1.00 7.34 H new ATOM 0 HA SER A 5 11.872 11.756 1.110 1.00 6.91 H new ATOM 0 HB2 SER A 5 11.302 11.084 -1.205 1.00 7.32 H new ATOM 0 HB3 SER A 5 9.836 10.308 -0.640 1.00 7.32 H new ATOM 0 HG SER A 5 9.444 12.450 -1.435 1.00 7.44 H new ATOM 87 N ASP A 6 9.579 9.886 2.443 1.00 5.43 N ATOM 88 CA ASP A 6 8.537 9.819 3.464 1.00 5.01 C ATOM 89 C ASP A 6 7.297 10.593 3.031 1.00 4.26 C ATOM 90 O ASP A 6 7.206 11.804 3.235 1.00 4.66 O ATOM 91 CB ASP A 6 9.053 10.365 4.796 1.00 5.54 C ATOM 92 CG ASP A 6 10.252 9.595 5.311 1.00 5.91 C ATOM 93 OD1 ASP A 6 10.051 8.528 5.928 1.00 6.35 O ATOM 94 OD2 ASP A 6 11.392 10.058 5.097 1.00 6.08 O ATOM 0 H ASP A 6 9.887 8.977 2.098 1.00 5.43 H new ATOM 0 HA ASP A 6 8.264 8.772 3.593 1.00 5.01 H new ATOM 0 HB2 ASP A 6 9.323 11.414 4.675 1.00 5.54 H new ATOM 0 HB3 ASP A 6 8.254 10.325 5.536 1.00 5.54 H new ATOM 99 N GLU A 7 6.343 9.885 2.435 1.00 3.45 N ATOM 100 CA GLU A 7 5.104 10.501 1.968 1.00 3.22 C ATOM 101 C GLU A 7 3.957 9.509 2.071 1.00 2.97 C ATOM 102 O GLU A 7 3.052 9.667 2.892 1.00 3.71 O ATOM 103 CB GLU A 7 5.257 10.977 0.519 1.00 3.63 C ATOM 104 CG GLU A 7 6.188 12.168 0.360 1.00 4.33 C ATOM 105 CD GLU A 7 5.595 13.450 0.914 1.00 5.14 C ATOM 106 OE1 GLU A 7 5.745 13.696 2.128 1.00 5.70 O ATOM 107 OE2 GLU A 7 4.980 14.206 0.133 1.00 5.53 O ATOM 0 H GLU A 7 6.404 8.881 2.263 1.00 3.45 H new ATOM 0 HA GLU A 7 4.885 11.363 2.598 1.00 3.22 H new ATOM 0 HB2 GLU A 7 5.631 10.152 -0.087 1.00 3.63 H new ATOM 0 HB3 GLU A 7 4.275 11.241 0.127 1.00 3.63 H new ATOM 0 HG2 GLU A 7 7.130 11.959 0.867 1.00 4.33 H new ATOM 0 HG3 GLU A 7 6.419 12.306 -0.696 1.00 4.33 H new ATOM 114 N SER A 8 4.004 8.486 1.230 1.00 2.36 N ATOM 115 CA SER A 8 2.989 7.445 1.225 1.00 2.62 C ATOM 116 C SER A 8 3.619 6.120 1.625 1.00 2.63 C ATOM 117 O SER A 8 2.957 5.082 1.645 1.00 3.28 O ATOM 118 CB SER A 8 2.348 7.328 -0.159 1.00 2.95 C ATOM 119 OG SER A 8 1.679 8.527 -0.515 1.00 3.33 O ATOM 0 H SER A 8 4.741 8.355 0.537 1.00 2.36 H new ATOM 0 HA SER A 8 2.210 7.705 1.942 1.00 2.62 H new ATOM 0 HB2 SER A 8 3.115 7.102 -0.900 1.00 2.95 H new ATOM 0 HB3 SER A 8 1.642 6.498 -0.167 1.00 2.95 H new ATOM 0 HG SER A 8 1.279 8.427 -1.404 1.00 3.33 H new ATOM 125 N THR A 9 4.912 6.176 1.948 1.00 2.59 N ATOM 126 CA THR A 9 5.663 4.995 2.349 1.00 3.39 C ATOM 127 C THR A 9 5.651 3.945 1.244 1.00 3.10 C ATOM 128 O THR A 9 4.670 3.221 1.072 1.00 3.89 O ATOM 129 CB THR A 9 5.104 4.386 3.649 1.00 4.51 C ATOM 130 OG1 THR A 9 5.229 5.328 4.722 1.00 5.10 O ATOM 131 CG2 THR A 9 5.835 3.101 4.011 1.00 5.26 C ATOM 0 H THR A 9 5.461 7.036 1.938 1.00 2.59 H new ATOM 0 HA THR A 9 6.690 5.311 2.530 1.00 3.39 H new ATOM 0 HB THR A 9 4.052 4.150 3.488 1.00 4.51 H new ATOM 0 HG1 THR A 9 4.870 4.936 5.545 1.00 5.10 H new ATOM 0 HG21 THR A 9 5.420 2.693 4.933 1.00 5.26 H new ATOM 0 HG22 THR A 9 5.715 2.375 3.207 1.00 5.26 H new ATOM 0 HG23 THR A 9 6.895 3.313 4.153 1.00 5.26 H new ATOM 139 N SER A 10 6.749 3.873 0.496 1.00 2.28 N ATOM 140 CA SER A 10 6.874 2.920 -0.602 1.00 2.28 C ATOM 141 C SER A 10 5.825 3.193 -1.674 1.00 1.71 C ATOM 142 O SER A 10 5.525 2.328 -2.498 1.00 2.23 O ATOM 143 CB SER A 10 6.739 1.485 -0.088 1.00 2.92 C ATOM 144 OG SER A 10 7.731 1.193 0.880 1.00 3.45 O ATOM 0 H SER A 10 7.568 4.466 0.632 1.00 2.28 H new ATOM 0 HA SER A 10 7.863 3.041 -1.044 1.00 2.28 H new ATOM 0 HB2 SER A 10 5.750 1.343 0.347 1.00 2.92 H new ATOM 0 HB3 SER A 10 6.824 0.788 -0.921 1.00 2.92 H new ATOM 0 HG SER A 10 7.621 0.271 1.193 1.00 3.45 H new ATOM 150 N GLU A 11 5.274 4.406 -1.655 1.00 1.42 N ATOM 151 CA GLU A 11 4.257 4.809 -2.624 1.00 2.28 C ATOM 152 C GLU A 11 3.028 3.908 -2.535 1.00 2.62 C ATOM 153 O GLU A 11 2.158 3.951 -3.406 1.00 3.53 O ATOM 154 CB GLU A 11 4.824 4.776 -4.045 1.00 3.16 C ATOM 155 CG GLU A 11 5.958 5.764 -4.279 1.00 4.08 C ATOM 156 CD GLU A 11 7.223 5.395 -3.529 1.00 4.88 C ATOM 157 OE1 GLU A 11 8.015 4.589 -4.061 1.00 5.55 O ATOM 158 OE2 GLU A 11 7.423 5.913 -2.410 1.00 5.13 O ATOM 0 H GLU A 11 5.516 5.128 -0.977 1.00 1.42 H new ATOM 0 HA GLU A 11 3.957 5.829 -2.386 1.00 2.28 H new ATOM 0 HB2 GLU A 11 5.182 3.769 -4.260 1.00 3.16 H new ATOM 0 HB3 GLU A 11 4.021 4.986 -4.751 1.00 3.16 H new ATOM 0 HG2 GLU A 11 6.175 5.815 -5.346 1.00 4.08 H new ATOM 0 HG3 GLU A 11 5.636 6.759 -3.972 1.00 4.08 H new HETATM 165 N SEP A 12 2.960 3.106 -1.477 1.00 2.45 N HETATM 166 CA SEP A 12 1.837 2.193 -1.278 1.00 3.26 C HETATM 167 CB SEP A 12 0.567 2.975 -0.941 1.00 4.22 C HETATM 168 OG SEP A 12 0.739 3.750 0.233 1.00 4.96 O HETATM 169 C SEP A 12 1.611 1.335 -2.519 1.00 3.29 C HETATM 170 O SEP A 12 0.561 1.410 -3.157 1.00 4.19 O HETATM 171 P SEP A 12 -0.455 4.825 0.332 1.00 5.87 P HETATM 172 O1P SEP A 12 -0.146 5.845 1.539 1.00 6.41 O HETATM 173 O2P SEP A 12 -0.430 5.757 -0.981 1.00 6.24 O HETATM 174 O3P SEP A 12 -1.865 4.053 0.235 1.00 6.47 O HETATM 0 HB3 SEP A 12 0.306 3.626 -1.775 1.00 4.22 H new HETATM 0 HB2 SEP A 12 -0.264 2.283 -0.805 1.00 4.22 H new HETATM 0 HA SEP A 12 2.078 1.536 -0.443 1.00 3.26 H new ATOM 179 N PHE A 13 2.608 0.524 -2.859 1.00 2.48 N ATOM 180 CA PHE A 13 2.521 -0.347 -4.027 1.00 2.60 C ATOM 181 C PHE A 13 3.169 -1.702 -3.741 1.00 2.06 C ATOM 182 O PHE A 13 2.966 -2.277 -2.671 1.00 2.38 O ATOM 183 CB PHE A 13 3.183 0.333 -5.231 1.00 3.45 C ATOM 184 CG PHE A 13 2.589 -0.067 -6.554 1.00 4.04 C ATOM 185 CD1 PHE A 13 1.253 0.170 -6.829 1.00 4.44 C ATOM 186 CD2 PHE A 13 3.369 -0.684 -7.520 1.00 4.66 C ATOM 187 CE1 PHE A 13 0.706 -0.197 -8.045 1.00 5.33 C ATOM 188 CE2 PHE A 13 2.828 -1.054 -8.736 1.00 5.49 C ATOM 189 CZ PHE A 13 1.492 -0.803 -9.001 1.00 5.79 C ATOM 0 H PHE A 13 3.485 0.452 -2.343 1.00 2.48 H new ATOM 0 HA PHE A 13 1.471 -0.524 -4.259 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.100 1.414 -5.117 1.00 3.45 H new ATOM 0 HB3 PHE A 13 4.246 0.093 -5.233 1.00 3.45 H new ATOM 0 HD1 PHE A 13 0.631 0.647 -6.086 1.00 4.44 H new ATOM 0 HD2 PHE A 13 4.412 -0.878 -7.319 1.00 4.66 H new ATOM 0 HE1 PHE A 13 -0.338 -0.008 -8.246 1.00 5.33 H new ATOM 0 HE2 PHE A 13 3.445 -1.538 -9.478 1.00 5.49 H new ATOM 0 HZ PHE A 13 1.067 -1.081 -9.954 1.00 5.79 H new ATOM 199 N GLU A 14 3.947 -2.208 -4.697 1.00 2.04 N ATOM 200 CA GLU A 14 4.613 -3.491 -4.550 1.00 2.10 C ATOM 201 C GLU A 14 3.605 -4.601 -4.267 1.00 2.18 C ATOM 202 O GLU A 14 3.935 -5.611 -3.646 1.00 2.76 O ATOM 203 CB GLU A 14 5.650 -3.420 -3.432 1.00 2.40 C ATOM 204 CG GLU A 14 6.630 -2.269 -3.579 1.00 3.05 C ATOM 205 CD GLU A 14 7.698 -2.271 -2.503 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.724 -2.961 -2.686 1.00 3.89 O ATOM 207 OE2 GLU A 14 7.510 -1.585 -1.475 1.00 4.14 O ATOM 0 H GLU A 14 4.129 -1.741 -5.585 1.00 2.04 H new ATOM 0 HA GLU A 14 5.118 -3.723 -5.488 1.00 2.10 H new ATOM 0 HB2 GLU A 14 5.135 -3.327 -2.476 1.00 2.40 H new ATOM 0 HB3 GLU A 14 6.206 -4.357 -3.404 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.106 -2.325 -4.558 1.00 3.05 H new ATOM 0 HG3 GLU A 14 6.085 -1.326 -3.543 1.00 3.05 H new ATOM 214 N SER A 15 2.376 -4.404 -4.736 1.00 2.07 N ATOM 215 CA SER A 15 1.312 -5.383 -4.539 1.00 2.41 C ATOM 216 C SER A 15 1.703 -6.739 -5.116 1.00 1.74 C ATOM 217 O SER A 15 2.396 -6.816 -6.131 1.00 1.50 O ATOM 218 CB SER A 15 0.016 -4.895 -5.190 1.00 3.26 C ATOM 219 OG SER A 15 0.199 -4.660 -6.576 1.00 3.94 O ATOM 0 H SER A 15 2.092 -3.574 -5.256 1.00 2.07 H new ATOM 0 HA SER A 15 1.154 -5.498 -3.467 1.00 2.41 H new ATOM 0 HB2 SER A 15 -0.770 -5.636 -5.044 1.00 3.26 H new ATOM 0 HB3 SER A 15 -0.317 -3.978 -4.703 1.00 3.26 H new ATOM 0 HG SER A 15 -0.644 -4.351 -6.969 1.00 3.94 H new ATOM 225 N ILE A 16 1.255 -7.806 -4.463 1.00 1.74 N ATOM 226 CA ILE A 16 1.556 -9.158 -4.909 1.00 1.55 C ATOM 227 C ILE A 16 0.281 -9.982 -5.063 1.00 1.46 C ATOM 228 O ILE A 16 0.167 -10.801 -5.976 1.00 1.88 O ATOM 229 CB ILE A 16 2.503 -9.877 -3.928 1.00 1.91 C ATOM 230 CG1 ILE A 16 3.728 -9.006 -3.639 1.00 2.50 C ATOM 231 CG2 ILE A 16 2.926 -11.227 -4.492 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.617 -9.556 -2.545 1.00 2.80 C ATOM 0 H ILE A 16 0.681 -7.758 -3.621 1.00 1.74 H new ATOM 0 HA ILE A 16 2.048 -9.069 -5.877 1.00 1.55 H new ATOM 0 HB ILE A 16 1.972 -10.048 -2.991 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.313 -8.901 -4.553 1.00 2.50 H new ATOM 0 HG13 ILE A 16 3.395 -8.007 -3.357 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.594 -11.722 -3.788 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.044 -11.847 -4.652 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.443 -11.079 -5.440 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.465 -8.887 -2.394 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.048 -9.635 -1.619 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.980 -10.543 -2.833 1.00 2.80 H new ATOM 244 N ALA A 17 -0.674 -9.759 -4.165 1.00 1.37 N ATOM 245 CA ALA A 17 -1.941 -10.481 -4.205 1.00 1.86 C ATOM 246 C ALA A 17 -3.022 -9.746 -3.416 1.00 1.46 C ATOM 247 O ALA A 17 -3.765 -8.939 -3.976 1.00 1.81 O ATOM 248 CB ALA A 17 -1.759 -11.896 -3.676 1.00 2.89 C ATOM 0 H ALA A 17 -0.595 -9.086 -3.403 1.00 1.37 H new ATOM 0 HA ALA A 17 -2.267 -10.535 -5.244 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -2.712 -12.423 -3.712 1.00 2.89 H new ATOM 0 HB2 ALA A 17 -1.030 -12.423 -4.291 1.00 2.89 H new ATOM 0 HB3 ALA A 17 -1.404 -11.857 -2.646 1.00 2.89 H new ATOM 254 N ASP A 18 -3.103 -10.025 -2.114 1.00 1.71 N ATOM 255 CA ASP A 18 -4.100 -9.389 -1.255 1.00 1.87 C ATOM 256 C ASP A 18 -3.880 -9.770 0.209 1.00 1.91 C ATOM 257 O ASP A 18 -4.803 -9.714 1.022 1.00 2.38 O ATOM 258 CB ASP A 18 -5.511 -9.794 -1.694 1.00 2.38 C ATOM 259 CG ASP A 18 -6.590 -8.957 -1.034 1.00 3.21 C ATOM 260 OD1 ASP A 18 -6.775 -7.793 -1.448 1.00 3.72 O ATOM 261 OD2 ASP A 18 -7.247 -9.465 -0.101 1.00 3.80 O ATOM 0 H ASP A 18 -2.492 -10.685 -1.634 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.992 -8.309 -1.350 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -5.593 -9.697 -2.777 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -5.674 -10.845 -1.455 1.00 2.38 H new ATOM 266 N ASN A 19 -2.650 -10.156 0.537 1.00 1.61 N ATOM 267 CA ASN A 19 -2.306 -10.547 1.900 1.00 1.80 C ATOM 268 C ASN A 19 -0.821 -10.324 2.169 1.00 1.58 C ATOM 269 O ASN A 19 -0.342 -10.536 3.283 1.00 1.87 O ATOM 270 CB ASN A 19 -2.659 -12.016 2.128 1.00 2.11 C ATOM 271 CG ASN A 19 -1.936 -12.938 1.167 1.00 1.90 C ATOM 272 OD1 ASN A 19 -2.441 -13.248 0.088 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.744 -13.381 1.553 1.00 2.02 N ATOM 0 H ASN A 19 -1.874 -10.206 -0.124 1.00 1.61 H new ATOM 0 HA ASN A 19 -2.880 -9.927 2.589 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.408 -12.293 3.152 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -3.735 -12.150 2.016 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.210 -14.003 0.946 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.363 -13.099 2.456 1.00 2.02 H new ATOM 280 N ASN A 20 -0.101 -9.900 1.138 1.00 1.29 N ATOM 281 CA ASN A 20 1.320 -9.652 1.234 1.00 1.36 C ATOM 282 C ASN A 20 1.610 -8.157 1.189 1.00 1.25 C ATOM 283 O ASN A 20 2.409 -7.641 1.969 1.00 1.53 O ATOM 284 CB ASN A 20 2.004 -10.330 0.060 1.00 1.61 C ATOM 285 CG ASN A 20 1.004 -10.952 -0.887 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.909 -12.175 -1.004 1.00 2.53 O ATOM 287 ND2 ASN A 20 0.241 -10.100 -1.563 1.00 2.02 N ATOM 0 H ASN A 20 -0.492 -9.720 0.213 1.00 1.29 H new ATOM 0 HA ASN A 20 1.692 -10.047 2.179 1.00 1.36 H new ATOM 0 HB2 ASN A 20 2.610 -9.601 -0.478 1.00 1.61 H new ATOM 0 HB3 ASN A 20 2.683 -11.099 0.429 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.462 -10.451 -2.214 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.358 -9.095 -1.431 1.00 2.02 H new ATOM 294 N ASP A 21 0.955 -7.471 0.256 1.00 1.13 N ATOM 295 CA ASP A 21 1.131 -6.047 0.082 1.00 1.25 C ATOM 296 C ASP A 21 -0.193 -5.375 -0.256 1.00 1.18 C ATOM 297 O ASP A 21 -0.506 -4.305 0.261 1.00 1.35 O ATOM 298 CB ASP A 21 2.151 -5.778 -1.019 1.00 1.55 C ATOM 299 CG ASP A 21 3.581 -5.916 -0.534 1.00 2.32 C ATOM 300 OD1 ASP A 21 4.045 -7.063 -0.375 1.00 2.65 O ATOM 301 OD2 ASP A 21 4.237 -4.876 -0.315 1.00 2.98 O ATOM 0 H ASP A 21 0.292 -7.892 -0.394 1.00 1.13 H new ATOM 0 HA ASP A 21 1.498 -5.629 1.019 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.982 -6.471 -1.843 1.00 1.55 H new ATOM 0 HB3 ASP A 21 2.000 -4.773 -1.412 1.00 1.55 H new ATOM 306 N ASP A 22 -0.970 -6.016 -1.127 1.00 1.15 N ATOM 307 CA ASP A 22 -2.263 -5.493 -1.537 1.00 1.37 C ATOM 308 C ASP A 22 -3.311 -5.777 -0.459 1.00 1.28 C ATOM 309 O ASP A 22 -4.478 -6.037 -0.750 1.00 1.60 O ATOM 310 CB ASP A 22 -2.654 -6.136 -2.868 1.00 1.75 C ATOM 311 CG ASP A 22 -4.037 -5.732 -3.346 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.199 -4.572 -3.782 1.00 2.91 O ATOM 313 OD2 ASP A 22 -4.954 -6.576 -3.292 1.00 3.05 O ATOM 0 H ASP A 22 -0.720 -6.904 -1.562 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.206 -4.412 -1.667 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -1.920 -5.861 -3.626 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -2.615 -7.220 -2.765 1.00 1.75 H new ATOM 318 N SER A 23 -2.878 -5.715 0.796 1.00 1.06 N ATOM 319 CA SER A 23 -3.758 -5.966 1.927 1.00 1.28 C ATOM 320 C SER A 23 -3.723 -4.803 2.914 1.00 1.19 C ATOM 321 O SER A 23 -4.741 -4.461 3.516 1.00 1.48 O ATOM 322 CB SER A 23 -3.351 -7.264 2.627 1.00 1.69 C ATOM 323 OG SER A 23 -3.845 -7.307 3.954 1.00 1.83 O ATOM 0 H SER A 23 -1.917 -5.492 1.054 1.00 1.06 H new ATOM 0 HA SER A 23 -4.777 -6.064 1.554 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.732 -8.118 2.066 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.264 -7.349 2.638 1.00 1.69 H new ATOM 0 HG SER A 23 -3.572 -8.147 4.378 1.00 1.83 H new ATOM 329 N TYR A 24 -2.548 -4.200 3.078 1.00 1.12 N ATOM 330 CA TYR A 24 -2.397 -3.072 3.993 1.00 1.37 C ATOM 331 C TYR A 24 -1.880 -1.832 3.267 1.00 1.32 C ATOM 332 O TYR A 24 -1.636 -0.797 3.885 1.00 1.59 O ATOM 333 CB TYR A 24 -1.467 -3.436 5.155 1.00 1.87 C ATOM 334 CG TYR A 24 -0.118 -3.964 4.726 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.067 -5.315 4.459 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.973 -3.114 4.597 1.00 2.07 C ATOM 337 CE1 TYR A 24 1.302 -5.802 4.073 1.00 2.56 C ATOM 338 CE2 TYR A 24 2.209 -3.595 4.213 1.00 2.53 C ATOM 339 CZ TYR A 24 2.369 -4.939 3.953 1.00 2.61 C ATOM 340 OH TYR A 24 3.599 -5.421 3.570 1.00 3.15 O ATOM 0 H TYR A 24 -1.693 -4.471 2.593 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.383 -2.840 4.395 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.318 -2.553 5.777 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.957 -4.185 5.777 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.767 -5.995 4.554 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.853 -2.060 4.800 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.430 -6.854 3.866 1.00 2.56 H new ATOM 0 HE2 TYR A 24 3.047 -2.921 4.117 1.00 2.53 H new ATOM 0 HH TYR A 24 3.478 -6.201 2.990 1.00 3.15 H new ATOM 350 N PHE A 25 -1.718 -1.944 1.950 1.00 1.15 N ATOM 351 CA PHE A 25 -1.252 -0.822 1.138 1.00 1.31 C ATOM 352 C PHE A 25 -2.393 -0.262 0.298 1.00 1.30 C ATOM 353 O PHE A 25 -2.585 0.952 0.221 1.00 1.54 O ATOM 354 CB PHE A 25 -0.100 -1.248 0.222 1.00 1.50 C ATOM 355 CG PHE A 25 1.253 -1.229 0.885 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.661 -0.129 1.623 1.00 3.40 C ATOM 357 CD2 PHE A 25 2.111 -2.314 0.774 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.898 -0.113 2.240 1.00 4.43 C ATOM 359 CE2 PHE A 25 3.348 -2.301 1.387 1.00 4.06 C ATOM 360 CZ PHE A 25 3.757 -1.191 2.093 1.00 4.66 C ATOM 0 H PHE A 25 -1.902 -2.798 1.424 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.891 -0.048 1.815 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.297 -2.254 -0.148 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.077 -0.588 -0.645 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.006 0.724 1.717 1.00 3.40 H new ATOM 0 HD2 PHE A 25 1.808 -3.178 0.202 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.195 0.738 2.835 1.00 4.43 H new ATOM 0 HE2 PHE A 25 3.996 -3.162 1.313 1.00 4.06 H new ATOM 0 HZ PHE A 25 4.744 -1.161 2.531 1.00 4.66 H new ATOM 370 N GLN A 26 -3.150 -1.157 -0.332 1.00 1.20 N ATOM 371 CA GLN A 26 -4.277 -0.761 -1.167 1.00 1.44 C ATOM 372 C GLN A 26 -5.580 -1.331 -0.620 1.00 1.38 C ATOM 373 O GLN A 26 -6.612 -0.658 -0.622 1.00 1.69 O ATOM 374 CB GLN A 26 -4.065 -1.234 -2.607 1.00 1.78 C ATOM 375 CG GLN A 26 -2.766 -0.748 -3.225 1.00 2.32 C ATOM 376 CD GLN A 26 -2.551 -1.282 -4.628 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.955 -2.343 -4.816 1.00 2.84 O ATOM 378 NE2 GLN A 26 -3.039 -0.548 -5.621 1.00 3.30 N ATOM 0 H GLN A 26 -3.001 -2.165 -0.279 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.342 0.327 -1.157 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.082 -2.324 -2.628 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.899 -0.891 -3.219 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -2.766 0.342 -3.251 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.931 -1.052 -2.593 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.526 0.325 -5.418 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -2.927 -0.857 -6.587 1.00 3.30 H new ATOM 387 N ARG A 27 -5.521 -2.573 -0.146 1.00 1.20 N ATOM 388 CA ARG A 27 -6.688 -3.247 0.409 1.00 1.45 C ATOM 389 C ARG A 27 -7.858 -3.232 -0.571 1.00 1.35 C ATOM 390 O ARG A 27 -8.704 -2.338 -0.529 1.00 1.64 O ATOM 391 CB ARG A 27 -7.099 -2.590 1.725 1.00 2.15 C ATOM 392 CG ARG A 27 -7.740 -3.554 2.706 1.00 3.08 C ATOM 393 CD ARG A 27 -8.185 -2.845 3.974 1.00 3.84 C ATOM 394 NE ARG A 27 -7.090 -2.118 4.609 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.244 -0.968 5.259 1.00 5.31 C ATOM 396 NH1 ARG A 27 -8.445 -0.415 5.359 1.00 5.62 N ATOM 397 NH2 ARG A 27 -6.195 -0.367 5.804 1.00 6.11 N ATOM 0 H ARG A 27 -4.670 -3.135 -0.136 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.417 -4.286 0.595 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.220 -2.142 2.189 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.797 -1.779 1.515 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.598 -4.035 2.237 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.031 -4.343 2.959 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.991 -2.151 3.737 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -8.589 -3.576 4.675 1.00 3.84 H new ATOM 0 HE ARG A 27 -6.152 -2.515 4.551 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -9.253 -0.872 4.937 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -8.560 0.467 5.858 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -5.269 -0.787 5.725 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -6.314 0.515 6.302 1.00 6.11 H new ATOM 411 N LYS A 28 -7.898 -4.226 -1.454 1.00 1.90 N ATOM 412 CA LYS A 28 -8.967 -4.333 -2.442 1.00 2.55 C ATOM 413 C LYS A 28 -9.584 -5.733 -2.432 1.00 3.14 C ATOM 414 O LYS A 28 -9.289 -6.553 -3.303 1.00 3.92 O ATOM 415 CB LYS A 28 -8.441 -4.006 -3.842 1.00 3.38 C ATOM 416 CG LYS A 28 -8.718 -2.579 -4.284 1.00 3.76 C ATOM 417 CD LYS A 28 -7.837 -1.586 -3.547 1.00 3.80 C ATOM 418 CE LYS A 28 -8.009 -0.178 -4.094 1.00 4.73 C ATOM 419 NZ LYS A 28 -7.719 -0.112 -5.553 1.00 5.48 N ATOM 0 H LYS A 28 -7.202 -4.970 -1.505 1.00 1.90 H new ATOM 0 HA LYS A 28 -9.740 -3.611 -2.177 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -7.365 -4.181 -3.866 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -8.892 -4.692 -4.559 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -8.549 -2.490 -5.357 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -9.766 -2.339 -4.106 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -8.083 -1.598 -2.485 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -6.793 -1.887 -3.636 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -9.028 0.161 -3.910 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -7.346 0.503 -3.560 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -7.153 0.736 -5.756 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -7.189 -0.959 -5.840 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -8.613 -0.067 -6.083 1.00 5.48 H new ATOM 433 N PRO A 29 -10.444 -6.031 -1.439 1.00 3.31 N ATOM 434 CA PRO A 29 -11.102 -7.338 -1.329 1.00 4.29 C ATOM 435 C PRO A 29 -12.129 -7.561 -2.433 1.00 4.92 C ATOM 436 O PRO A 29 -12.078 -8.560 -3.151 1.00 5.65 O ATOM 437 CB PRO A 29 -11.799 -7.290 0.039 1.00 4.65 C ATOM 438 CG PRO A 29 -11.232 -6.098 0.738 1.00 4.03 C ATOM 439 CD PRO A 29 -10.835 -5.136 -0.342 1.00 3.18 C ATOM 0 HA PRO A 29 -10.387 -8.155 -1.425 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -12.879 -7.200 -0.075 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -11.613 -8.202 0.606 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -11.968 -5.652 1.407 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -10.373 -6.376 1.348 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -11.660 -4.482 -0.626 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -10.012 -4.493 -0.030 1.00 3.18 H new ATOM 447 N LYS A 30 -13.061 -6.623 -2.563 1.00 4.89 N ATOM 448 CA LYS A 30 -14.105 -6.713 -3.577 1.00 5.64 C ATOM 449 C LYS A 30 -13.514 -6.623 -4.981 1.00 6.03 C ATOM 450 O LYS A 30 -12.597 -5.842 -5.229 1.00 5.94 O ATOM 451 CB LYS A 30 -15.137 -5.601 -3.375 1.00 5.67 C ATOM 452 CG LYS A 30 -15.841 -5.658 -2.029 1.00 5.27 C ATOM 453 CD LYS A 30 -16.710 -6.901 -1.906 1.00 5.97 C ATOM 454 CE LYS A 30 -17.384 -6.981 -0.547 1.00 6.30 C ATOM 455 NZ LYS A 30 -18.261 -8.181 -0.432 1.00 6.82 N ATOM 0 H LYS A 30 -13.115 -5.790 -1.977 1.00 4.89 H new ATOM 0 HA LYS A 30 -14.595 -7.681 -3.471 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -14.642 -4.635 -3.475 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -15.883 -5.661 -4.168 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -15.100 -5.650 -1.229 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -16.457 -4.768 -1.902 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -17.468 -6.894 -2.689 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -16.099 -7.790 -2.062 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -16.624 -7.010 0.234 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -17.976 -6.081 -0.382 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -18.702 -8.199 0.509 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -19.002 -8.141 -1.161 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -17.692 -9.041 -0.564 1.00 6.82 H new ATOM 469 N LEU A 31 -14.048 -7.430 -5.892 1.00 6.79 N ATOM 470 CA LEU A 31 -13.579 -7.442 -7.274 1.00 7.55 C ATOM 471 C LEU A 31 -14.742 -7.254 -8.240 1.00 7.97 C ATOM 472 O LEU A 31 -14.795 -6.274 -8.984 1.00 8.16 O ATOM 473 CB LEU A 31 -12.856 -8.756 -7.583 1.00 8.52 C ATOM 474 CG LEU A 31 -11.626 -9.049 -6.722 1.00 8.67 C ATOM 475 CD1 LEU A 31 -11.076 -10.431 -7.038 1.00 9.40 C ATOM 476 CD2 LEU A 31 -10.556 -7.989 -6.936 1.00 9.08 C ATOM 0 H LEU A 31 -14.806 -8.085 -5.699 1.00 6.79 H new ATOM 0 HA LEU A 31 -12.881 -6.614 -7.401 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -13.564 -9.576 -7.465 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -12.551 -8.745 -8.629 1.00 8.52 H new ATOM 0 HG LEU A 31 -11.926 -9.025 -5.674 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -10.201 -10.625 -6.418 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -11.839 -11.182 -6.834 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -10.793 -10.478 -8.089 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -9.690 -8.216 -6.315 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -10.258 -7.979 -7.984 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -10.953 -7.011 -6.663 1.00 9.08 H new ATOM 488 N THR A 32 -15.675 -8.200 -8.222 1.00 8.36 N ATOM 489 CA THR A 32 -16.840 -8.146 -9.097 1.00 9.01 C ATOM 490 C THR A 32 -18.015 -8.898 -8.477 1.00 9.03 C ATOM 491 O THR A 32 -19.012 -9.183 -9.143 1.00 9.14 O ATOM 492 CB THR A 32 -16.524 -8.745 -10.483 1.00 9.92 C ATOM 493 OG1 THR A 32 -15.213 -8.343 -10.901 1.00 10.12 O ATOM 494 CG2 THR A 32 -17.544 -8.297 -11.518 1.00 10.36 C ATOM 0 H THR A 32 -15.647 -9.015 -7.609 1.00 8.36 H new ATOM 0 HA THR A 32 -17.108 -7.097 -9.220 1.00 9.01 H new ATOM 0 HB THR A 32 -16.568 -9.831 -10.400 1.00 9.92 H new ATOM 0 HG1 THR A 32 -15.018 -8.728 -11.781 1.00 10.12 H new ATOM 0 HG21 THR A 32 -17.297 -8.734 -12.485 1.00 10.36 H new ATOM 0 HG22 THR A 32 -18.538 -8.625 -11.215 1.00 10.36 H new ATOM 0 HG23 THR A 32 -17.529 -7.210 -11.597 1.00 10.36 H new ATOM 502 N GLU A 33 -17.892 -9.212 -7.190 1.00 9.18 N ATOM 503 CA GLU A 33 -18.935 -9.935 -6.473 1.00 9.47 C ATOM 504 C GLU A 33 -20.190 -9.081 -6.312 1.00 9.55 C ATOM 505 O GLU A 33 -21.258 -9.430 -6.814 1.00 10.12 O ATOM 506 CB GLU A 33 -18.427 -10.374 -5.097 1.00 9.81 C ATOM 507 CG GLU A 33 -17.159 -11.211 -5.152 1.00 10.12 C ATOM 508 CD GLU A 33 -17.358 -12.529 -5.875 1.00 10.74 C ATOM 509 OE1 GLU A 33 -17.220 -12.552 -7.115 1.00 11.13 O ATOM 510 OE2 GLU A 33 -17.656 -13.538 -5.200 1.00 10.99 O ATOM 0 H GLU A 33 -17.078 -8.976 -6.622 1.00 9.18 H new ATOM 0 HA GLU A 33 -19.193 -10.816 -7.060 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -18.241 -9.489 -4.489 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -19.208 -10.946 -4.597 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -16.375 -10.642 -5.651 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -16.814 -11.407 -4.137 1.00 10.12 H new ATOM 517 N ALA A 34 -20.052 -7.958 -5.608 1.00 9.20 N ATOM 518 CA ALA A 34 -21.177 -7.056 -5.376 1.00 9.51 C ATOM 519 C ALA A 34 -21.823 -6.602 -6.688 1.00 9.93 C ATOM 520 O ALA A 34 -23.039 -6.722 -6.850 1.00 10.05 O ATOM 521 CB ALA A 34 -20.735 -5.854 -4.549 1.00 9.41 C ATOM 0 H ALA A 34 -19.173 -7.652 -5.190 1.00 9.20 H new ATOM 0 HA ALA A 34 -21.932 -7.609 -4.817 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -21.586 -5.192 -4.386 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -20.351 -6.195 -3.588 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -19.952 -5.314 -5.082 1.00 9.41 H new ATOM 527 N PRO A 35 -21.035 -6.074 -7.651 1.00 10.42 N ATOM 528 CA PRO A 35 -21.576 -5.617 -8.934 1.00 11.08 C ATOM 529 C PRO A 35 -22.032 -6.775 -9.816 1.00 11.60 C ATOM 530 O PRO A 35 -21.191 -7.316 -10.564 1.00 11.73 O ATOM 531 CB PRO A 35 -20.401 -4.881 -9.579 1.00 11.62 C ATOM 532 CG PRO A 35 -19.189 -5.499 -8.976 1.00 11.43 C ATOM 533 CD PRO A 35 -19.573 -5.878 -7.571 1.00 10.62 C ATOM 534 OXT PRO A 35 -23.227 -7.132 -9.749 1.00 12.05 O ATOM 0 HA PRO A 35 -22.461 -4.995 -8.803 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -20.407 -4.998 -10.663 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -20.443 -3.811 -9.374 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -18.873 -6.374 -9.544 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -18.353 -4.800 -8.977 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -19.064 -6.786 -7.247 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -19.312 -5.095 -6.859 1.00 10.62 H new TER 542 PRO A 35