USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 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 Set 1.1: A 49 THR OG1 : rot 180:sc= -0.466 USER MOD Set 1.2: A 51 THR OG1 : rot 48:sc= 0.587 USER MOD Set 2.1: A 8 ASN : amide:sc= -0.0679 K(o=1.4,f=-2.6) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -163:sc= 1.43 (180deg=-0.679) USER MOD Set 3.1: A 3 TYR OH : rot 130:sc= -1.27 USER MOD Set 3.2: A 50 LYS NZ :NH3+ 157:sc= -0.363! (180deg=-1.37!) USER MOD Single : A 2 THR OG1 : rot 35:sc= 0.282 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -157:sc= -1.23 (180deg=-1.87) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.203 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -81:sc= -2.48! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 134:sc= -1.15 (180deg=-4.72!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.2!) USER MOD Single : A 37 ASN : amide:sc= -0.707! C(o=-0.71!,f=-3.6!) USER MOD Single : A 44 THR OG1 : rot -41:sc= 0.15 USER MOD Single : A 45 TYR OH : rot 23:sc= -0.377 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -10.248 -3.080 6.269 1.00 0.23 N ATOM 21 CA THR A 2 -8.914 -2.490 6.587 1.00 0.19 C ATOM 22 C THR A 2 -7.873 -3.033 5.609 1.00 0.15 C ATOM 23 O THR A 2 -7.806 -4.220 5.362 1.00 0.20 O ATOM 24 CB THR A 2 -8.517 -2.870 8.014 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.587 -2.566 8.898 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.273 -2.082 8.426 1.00 0.23 C ATOM 0 HA THR A 2 -8.965 -1.405 6.500 1.00 0.19 H new ATOM 0 HB THR A 2 -8.300 -3.937 8.059 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.441 -2.726 8.445 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.991 -2.353 9.443 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.453 -2.316 7.747 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.487 -1.014 8.382 1.00 0.23 H new ATOM 34 N TYR A 3 -7.052 -2.172 5.062 1.00 0.10 N ATOM 35 CA TYR A 3 -5.993 -2.622 4.102 1.00 0.08 C ATOM 36 C TYR A 3 -4.621 -2.287 4.690 1.00 0.09 C ATOM 37 O TYR A 3 -4.471 -1.325 5.416 1.00 0.18 O ATOM 38 CB TYR A 3 -6.169 -1.896 2.767 1.00 0.08 C ATOM 39 CG TYR A 3 -7.524 -2.226 2.191 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.674 -3.333 1.348 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.630 -1.426 2.501 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.930 -3.641 0.814 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.888 -1.734 1.967 1.00 0.15 C ATOM 44 CZ TYR A 3 -10.037 -2.842 1.123 1.00 0.15 C ATOM 45 OH TYR A 3 -11.277 -3.147 0.597 1.00 0.19 O ATOM 0 H TYR A 3 -7.069 -1.168 5.240 1.00 0.10 H new ATOM 0 HA TYR A 3 -6.074 -3.696 3.937 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.075 -0.820 2.911 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.384 -2.194 2.072 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.820 -3.950 1.110 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.514 -0.572 3.151 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -9.045 -4.495 0.163 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.742 -1.118 2.206 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.943 -3.161 1.316 1.00 0.19 H new ATOM 55 N LYS A 4 -3.622 -3.083 4.392 1.00 0.10 N ATOM 56 CA LYS A 4 -2.249 -2.835 4.936 1.00 0.10 C ATOM 57 C LYS A 4 -1.291 -2.555 3.781 1.00 0.10 C ATOM 58 O LYS A 4 -1.403 -3.129 2.716 1.00 0.11 O ATOM 59 CB LYS A 4 -1.774 -4.082 5.690 1.00 0.12 C ATOM 60 CG LYS A 4 -0.396 -3.826 6.324 1.00 0.23 C ATOM 61 CD LYS A 4 0.164 -5.134 6.892 1.00 0.45 C ATOM 62 CE LYS A 4 -0.740 -5.648 8.015 1.00 1.22 C ATOM 63 NZ LYS A 4 0.027 -6.603 8.865 1.00 1.98 N ATOM 0 H LYS A 4 -3.700 -3.902 3.789 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.271 -1.980 5.611 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.495 -4.345 6.464 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.716 -4.929 5.007 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.288 -3.420 5.579 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.482 -3.082 7.116 1.00 0.23 H new ATOM 0 HD2 LYS A 4 0.237 -5.881 6.102 1.00 0.45 H new ATOM 0 HD3 LYS A 4 1.173 -4.972 7.272 1.00 0.45 H new ATOM 0 HE2 LYS A 4 -1.100 -4.815 8.618 1.00 1.22 H new ATOM 0 HE3 LYS A 4 -1.617 -6.140 7.595 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -0.584 -6.955 9.630 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.350 -7.403 8.284 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.851 -6.118 9.275 1.00 1.98 H new ATOM 77 N LEU A 5 -0.332 -1.690 4.000 1.00 0.11 N ATOM 78 CA LEU A 5 0.673 -1.368 2.941 1.00 0.11 C ATOM 79 C LEU A 5 2.059 -1.735 3.460 1.00 0.11 C ATOM 80 O LEU A 5 2.470 -1.297 4.517 1.00 0.12 O ATOM 81 CB LEU A 5 0.633 0.136 2.623 1.00 0.11 C ATOM 82 CG LEU A 5 1.799 0.521 1.690 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.698 -0.263 0.374 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.733 2.021 1.394 1.00 0.13 C ATOM 0 H LEU A 5 -0.202 -1.188 4.878 1.00 0.11 H new ATOM 0 HA LEU A 5 0.446 -1.930 2.035 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.317 0.389 2.152 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.694 0.711 3.547 1.00 0.11 H new ATOM 0 HG LEU A 5 2.744 0.281 2.177 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.525 0.015 -0.279 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.744 -1.332 0.583 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.753 -0.029 -0.117 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.555 2.298 0.735 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.785 2.255 0.910 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.812 2.580 2.327 1.00 0.13 H new ATOM 96 N ILE A 6 2.796 -2.508 2.710 1.00 0.11 N ATOM 97 CA ILE A 6 4.177 -2.882 3.128 1.00 0.13 C ATOM 98 C ILE A 6 5.138 -2.050 2.288 1.00 0.10 C ATOM 99 O ILE A 6 5.101 -2.096 1.073 1.00 0.10 O ATOM 100 CB ILE A 6 4.400 -4.373 2.860 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.381 -5.185 3.664 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.816 -4.765 3.286 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.424 -6.647 3.221 1.00 0.33 C ATOM 0 H ILE A 6 2.497 -2.900 1.817 1.00 0.11 H new ATOM 0 HA ILE A 6 4.335 -2.696 4.190 1.00 0.13 H new ATOM 0 HB ILE A 6 4.276 -4.576 1.796 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.601 -5.111 4.729 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.380 -4.779 3.516 1.00 0.30 H new ATOM 0 HG21 ILE A 6 5.973 -5.827 3.095 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.541 -4.183 2.718 1.00 0.36 H new ATOM 0 HG23 ILE A 6 5.944 -4.565 4.350 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.698 -7.223 3.795 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.183 -6.713 2.160 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.422 -7.050 3.392 1.00 0.33 H new ATOM 115 N LEU A 7 5.979 -1.266 2.912 1.00 0.11 N ATOM 116 CA LEU A 7 6.919 -0.400 2.136 1.00 0.12 C ATOM 117 C LEU A 7 8.319 -1.007 2.134 1.00 0.11 C ATOM 118 O LEU A 7 8.957 -1.128 3.160 1.00 0.14 O ATOM 119 CB LEU A 7 6.971 0.982 2.788 1.00 0.16 C ATOM 120 CG LEU A 7 5.595 1.660 2.685 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.585 2.925 3.552 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.284 2.027 1.218 1.00 0.25 C ATOM 0 H LEU A 7 6.056 -1.187 3.926 1.00 0.11 H new ATOM 0 HA LEU A 7 6.567 -0.320 1.107 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.263 0.890 3.834 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.727 1.597 2.299 1.00 0.16 H new ATOM 0 HG LEU A 7 4.830 0.968 3.039 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.610 3.407 3.480 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.782 2.656 4.590 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.356 3.612 3.203 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.307 2.506 1.162 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.046 2.712 0.845 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.280 1.123 0.610 1.00 0.25 H new ATOM 134 N ASN A 8 8.804 -1.367 0.974 1.00 0.10 N ATOM 135 CA ASN A 8 10.173 -1.949 0.852 1.00 0.11 C ATOM 136 C ASN A 8 10.974 -1.047 -0.085 1.00 0.12 C ATOM 137 O ASN A 8 11.332 -1.429 -1.182 1.00 0.14 O ATOM 138 CB ASN A 8 10.073 -3.352 0.249 1.00 0.12 C ATOM 139 CG ASN A 8 11.458 -4.000 0.219 1.00 0.15 C ATOM 140 OD1 ASN A 8 12.171 -3.982 1.203 1.00 0.18 O ATOM 141 ND2 ASN A 8 11.871 -4.577 -0.876 1.00 0.17 N ATOM 0 H ASN A 8 8.300 -1.280 0.091 1.00 0.10 H new ATOM 0 HA ASN A 8 10.656 -2.016 1.827 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.388 -3.963 0.837 1.00 0.12 H new ATOM 0 HB3 ASN A 8 9.665 -3.296 -0.760 1.00 0.12 H new ATOM 0 HD21 ASN A 8 12.793 -5.013 -0.906 1.00 0.17 H new ATOM 0 HD22 ASN A 8 11.272 -4.592 -1.702 1.00 0.17 H new ATOM 148 N GLY A 9 11.269 0.148 0.348 1.00 0.14 N ATOM 149 CA GLY A 9 12.059 1.083 -0.498 1.00 0.18 C ATOM 150 C GLY A 9 13.542 0.737 -0.392 1.00 0.20 C ATOM 151 O GLY A 9 13.946 -0.056 0.436 1.00 0.24 O ATOM 0 H GLY A 9 10.994 0.518 1.258 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.732 1.016 -1.536 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.891 2.111 -0.177 1.00 0.18 H new ATOM 155 N LYS A 10 14.361 1.348 -1.199 1.00 0.24 N ATOM 156 CA LYS A 10 15.822 1.081 -1.119 1.00 0.30 C ATOM 157 C LYS A 10 16.329 1.605 0.225 1.00 0.34 C ATOM 158 O LYS A 10 17.154 0.997 0.877 1.00 0.52 O ATOM 159 CB LYS A 10 16.539 1.820 -2.250 1.00 0.38 C ATOM 160 CG LYS A 10 16.184 1.174 -3.591 1.00 1.13 C ATOM 161 CD LYS A 10 16.952 1.865 -4.724 1.00 1.51 C ATOM 162 CE LYS A 10 16.592 3.357 -4.783 1.00 2.19 C ATOM 163 NZ LYS A 10 15.153 3.551 -4.442 1.00 2.71 N ATOM 0 H LYS A 10 14.081 2.022 -1.912 1.00 0.24 H new ATOM 0 HA LYS A 10 16.015 0.012 -1.210 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.249 2.871 -2.253 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.617 1.787 -2.093 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.429 0.112 -3.569 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.111 1.250 -3.768 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.025 1.749 -4.568 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.715 1.389 -5.676 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.217 3.918 -4.088 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.793 3.749 -5.780 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.819 4.450 -4.845 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.594 2.767 -4.835 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 15.041 3.572 -3.408 1.00 2.71 H new ATOM 177 N THR A 11 15.826 2.748 0.631 1.00 0.41 N ATOM 178 CA THR A 11 16.252 3.360 1.931 1.00 0.53 C ATOM 179 C THR A 11 15.039 3.516 2.855 1.00 0.44 C ATOM 180 O THR A 11 15.180 3.638 4.055 1.00 0.49 O ATOM 181 CB THR A 11 16.857 4.739 1.657 1.00 0.71 C ATOM 182 OG1 THR A 11 15.904 5.546 0.976 1.00 0.78 O ATOM 183 CG2 THR A 11 18.109 4.588 0.791 1.00 0.92 C ATOM 0 H THR A 11 15.133 3.287 0.112 1.00 0.41 H new ATOM 0 HA THR A 11 16.989 2.716 2.411 1.00 0.53 H new ATOM 0 HB THR A 11 17.126 5.211 2.602 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.289 6.430 0.801 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.538 5.571 0.597 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.840 3.970 1.312 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.843 4.116 -0.154 1.00 0.92 H new ATOM 191 N LEU A 12 13.848 3.509 2.310 1.00 0.33 N ATOM 192 CA LEU A 12 12.623 3.657 3.160 1.00 0.30 C ATOM 193 C LEU A 12 12.000 2.278 3.400 1.00 0.30 C ATOM 194 O LEU A 12 11.618 1.598 2.468 1.00 0.60 O ATOM 195 CB LEU A 12 11.607 4.546 2.434 1.00 0.35 C ATOM 196 CG LEU A 12 10.423 4.868 3.361 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.859 5.829 4.484 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.301 5.511 2.537 1.00 0.55 C ATOM 0 H LEU A 12 13.669 3.407 1.311 1.00 0.33 H new ATOM 0 HA LEU A 12 12.895 4.109 4.114 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.087 5.470 2.111 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.249 4.042 1.536 1.00 0.35 H new ATOM 0 HG LEU A 12 10.067 3.944 3.817 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.007 6.045 5.129 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.652 5.366 5.072 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.227 6.757 4.046 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.458 5.742 3.188 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.667 6.429 2.078 1.00 0.55 H new ATOM 0 HD23 LEU A 12 8.979 4.819 1.758 1.00 0.55 H new ATOM 210 N LYS A 13 11.889 1.860 4.639 1.00 0.20 N ATOM 211 CA LYS A 13 11.281 0.523 4.937 1.00 0.18 C ATOM 212 C LYS A 13 10.320 0.642 6.124 1.00 0.21 C ATOM 213 O LYS A 13 10.653 1.188 7.158 1.00 0.29 O ATOM 214 CB LYS A 13 12.390 -0.475 5.271 1.00 0.20 C ATOM 215 CG LYS A 13 13.248 -0.705 4.025 1.00 0.28 C ATOM 216 CD LYS A 13 14.361 -1.702 4.345 1.00 0.81 C ATOM 217 CE LYS A 13 15.216 -1.933 3.096 1.00 1.32 C ATOM 218 NZ LYS A 13 14.332 -2.251 1.937 1.00 2.02 N ATOM 0 H LYS A 13 12.193 2.387 5.457 1.00 0.20 H new ATOM 0 HA LYS A 13 10.728 0.175 4.065 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.005 -0.095 6.086 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.959 -1.417 5.610 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.630 -1.083 3.211 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.677 0.238 3.688 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.981 -1.323 5.158 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.932 -2.645 4.684 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.810 -1.045 2.880 1.00 1.32 H new ATOM 0 HE3 LYS A 13 15.916 -2.751 3.268 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.897 -2.683 1.178 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.590 -2.915 2.238 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.892 -1.377 1.586 1.00 2.02 H new ATOM 232 N GLY A 14 9.134 0.129 5.978 1.00 0.19 N ATOM 233 CA GLY A 14 8.157 0.211 7.103 1.00 0.24 C ATOM 234 C GLY A 14 6.805 -0.374 6.695 1.00 0.20 C ATOM 235 O GLY A 14 6.645 -0.922 5.622 1.00 0.19 O ATOM 0 H GLY A 14 8.797 -0.340 5.137 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.545 -0.328 7.967 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.031 1.251 7.406 1.00 0.24 H new ATOM 239 N GLU A 15 5.822 -0.245 7.552 1.00 0.19 N ATOM 240 CA GLU A 15 4.460 -0.771 7.241 1.00 0.18 C ATOM 241 C GLU A 15 3.414 0.177 7.832 1.00 0.18 C ATOM 242 O GLU A 15 3.665 0.869 8.800 1.00 0.24 O ATOM 243 CB GLU A 15 4.276 -2.160 7.864 1.00 0.23 C ATOM 244 CG GLU A 15 5.360 -3.123 7.352 1.00 0.43 C ATOM 245 CD GLU A 15 6.643 -2.942 8.167 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.694 -2.017 8.960 1.00 1.51 O ATOM 247 OE2 GLU A 15 7.554 -3.733 7.982 1.00 1.68 O ATOM 0 H GLU A 15 5.908 0.207 8.462 1.00 0.19 H new ATOM 0 HA GLU A 15 4.342 -0.842 6.160 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.327 -2.088 8.950 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.288 -2.549 7.617 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.011 -4.153 7.431 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.559 -2.933 6.297 1.00 0.43 H new ATOM 254 N THR A 16 2.243 0.214 7.261 1.00 0.16 N ATOM 255 CA THR A 16 1.178 1.115 7.789 1.00 0.17 C ATOM 256 C THR A 16 -0.194 0.537 7.445 1.00 0.16 C ATOM 257 O THR A 16 -0.310 -0.388 6.664 1.00 0.25 O ATOM 258 CB THR A 16 1.325 2.506 7.167 1.00 0.18 C ATOM 259 OG1 THR A 16 0.312 3.362 7.675 1.00 0.34 O ATOM 260 CG2 THR A 16 1.201 2.408 5.646 1.00 0.30 C ATOM 0 H THR A 16 1.976 -0.342 6.449 1.00 0.16 H new ATOM 0 HA THR A 16 1.275 1.196 8.872 1.00 0.17 H new ATOM 0 HB THR A 16 2.304 2.913 7.421 1.00 0.18 H new ATOM 0 HG1 THR A 16 -0.479 3.310 7.099 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.306 3.400 5.208 1.00 0.30 H new ATOM 0 HG22 THR A 16 1.983 1.755 5.258 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.225 1.998 5.386 1.00 0.30 H new ATOM 268 N THR A 17 -1.239 1.073 8.026 1.00 0.15 N ATOM 269 CA THR A 17 -2.614 0.562 7.744 1.00 0.14 C ATOM 270 C THR A 17 -3.574 1.744 7.627 1.00 0.15 C ATOM 271 O THR A 17 -3.304 2.828 8.103 1.00 0.21 O ATOM 272 CB THR A 17 -3.069 -0.343 8.894 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.898 0.339 10.128 1.00 0.19 O ATOM 274 CG2 THR A 17 -2.241 -1.627 8.899 1.00 0.20 C ATOM 0 H THR A 17 -1.197 1.848 8.688 1.00 0.15 H new ATOM 0 HA THR A 17 -2.609 -0.005 6.813 1.00 0.14 H new ATOM 0 HB THR A 17 -4.121 -0.596 8.761 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.190 -0.238 10.864 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.568 -2.267 9.718 1.00 0.20 H new ATOM 0 HG22 THR A 17 -2.376 -2.151 7.953 1.00 0.20 H new ATOM 0 HG23 THR A 17 -1.187 -1.380 9.030 1.00 0.20 H new ATOM 282 N THR A 18 -4.695 1.536 7.000 1.00 0.13 N ATOM 283 CA THR A 18 -5.682 2.642 6.853 1.00 0.16 C ATOM 284 C THR A 18 -7.071 2.042 6.632 1.00 0.14 C ATOM 285 O THR A 18 -7.208 0.879 6.311 1.00 0.12 O ATOM 286 CB THR A 18 -5.293 3.531 5.662 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.028 4.745 5.729 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.603 2.821 4.337 1.00 0.18 C ATOM 0 H THR A 18 -4.972 0.648 6.582 1.00 0.13 H new ATOM 0 HA THR A 18 -5.690 3.253 7.755 1.00 0.16 H new ATOM 0 HB THR A 18 -4.223 3.736 5.707 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.783 5.318 4.973 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.321 3.465 3.504 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.039 1.890 4.282 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.670 2.603 4.282 1.00 0.18 H new ATOM 296 N GLU A 19 -8.103 2.830 6.795 1.00 0.17 N ATOM 297 CA GLU A 19 -9.492 2.317 6.591 1.00 0.19 C ATOM 298 C GLU A 19 -10.012 2.812 5.244 1.00 0.20 C ATOM 299 O GLU A 19 -9.877 3.971 4.903 1.00 0.28 O ATOM 300 CB GLU A 19 -10.399 2.838 7.710 1.00 0.27 C ATOM 301 CG GLU A 19 -11.822 2.305 7.509 1.00 1.13 C ATOM 302 CD GLU A 19 -12.706 2.757 8.673 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.167 3.288 9.629 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.907 2.562 8.588 1.00 2.16 O ATOM 0 H GLU A 19 -8.043 3.813 7.062 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.488 1.227 6.608 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.015 2.522 8.680 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.405 3.928 7.709 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.229 2.671 6.566 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.809 1.217 7.450 1.00 1.13 H new ATOM 311 N ALA A 20 -10.606 1.943 4.475 1.00 0.20 N ATOM 312 CA ALA A 20 -11.139 2.356 3.145 1.00 0.24 C ATOM 313 C ALA A 20 -12.394 1.531 2.844 1.00 0.28 C ATOM 314 O ALA A 20 -12.485 0.371 3.191 1.00 0.39 O ATOM 315 CB ALA A 20 -10.063 2.109 2.072 1.00 0.25 C ATOM 0 H ALA A 20 -10.746 0.961 4.710 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.396 3.415 3.147 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.446 2.409 1.097 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.173 2.693 2.308 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.807 1.050 2.051 1.00 0.25 H new ATOM 321 N VAL A 21 -13.370 2.127 2.219 1.00 0.27 N ATOM 322 CA VAL A 21 -14.623 1.379 1.920 1.00 0.33 C ATOM 323 C VAL A 21 -14.300 0.172 1.041 1.00 0.29 C ATOM 324 O VAL A 21 -14.972 -0.838 1.087 1.00 0.38 O ATOM 325 CB VAL A 21 -15.604 2.295 1.189 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.972 3.477 2.089 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.949 2.816 -0.090 1.00 0.55 C ATOM 0 H VAL A 21 -13.355 3.097 1.903 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.072 1.038 2.853 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.506 1.737 0.939 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.672 4.129 1.566 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.435 3.107 3.004 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.072 4.038 2.339 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.645 3.470 -0.615 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.048 3.374 0.164 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.686 1.976 -0.732 1.00 0.55 H new ATOM 337 N ASP A 22 -13.279 0.267 0.235 1.00 0.23 N ATOM 338 CA ASP A 22 -12.931 -0.883 -0.648 1.00 0.24 C ATOM 339 C ASP A 22 -11.465 -0.795 -1.068 1.00 0.20 C ATOM 340 O ASP A 22 -10.769 0.152 -0.757 1.00 0.26 O ATOM 341 CB ASP A 22 -13.818 -0.856 -1.893 1.00 0.27 C ATOM 342 CG ASP A 22 -13.516 0.404 -2.705 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.922 1.313 -2.150 1.00 1.16 O ATOM 344 OD2 ASP A 22 -13.886 0.440 -3.868 1.00 0.98 O ATOM 0 H ASP A 22 -12.674 1.084 0.149 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.092 -1.813 -0.102 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.640 -1.744 -2.499 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.869 -0.873 -1.605 1.00 0.27 H new ATOM 349 N ALA A 23 -10.992 -1.789 -1.766 1.00 0.19 N ATOM 350 CA ALA A 23 -9.571 -1.786 -2.204 1.00 0.18 C ATOM 351 C ALA A 23 -9.343 -0.667 -3.222 1.00 0.19 C ATOM 352 O ALA A 23 -8.310 -0.027 -3.228 1.00 0.26 O ATOM 353 CB ALA A 23 -9.237 -3.136 -2.845 1.00 0.23 C ATOM 0 H ALA A 23 -11.531 -2.606 -2.052 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.927 -1.620 -1.340 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.196 -3.138 -3.168 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.393 -3.933 -2.118 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.884 -3.300 -3.707 1.00 0.23 H new ATOM 359 N ALA A 24 -10.285 -0.428 -4.093 1.00 0.22 N ATOM 360 CA ALA A 24 -10.105 0.644 -5.111 1.00 0.24 C ATOM 361 C ALA A 24 -9.737 1.959 -4.423 1.00 0.22 C ATOM 362 O ALA A 24 -8.934 2.719 -4.927 1.00 0.27 O ATOM 363 CB ALA A 24 -11.402 0.818 -5.904 1.00 0.29 C ATOM 0 H ALA A 24 -11.172 -0.929 -4.143 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.301 0.363 -5.791 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.270 1.603 -6.649 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.652 -0.118 -6.403 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.209 1.094 -5.225 1.00 0.29 H new ATOM 369 N THR A 25 -10.289 2.241 -3.266 1.00 0.20 N ATOM 370 CA THR A 25 -9.944 3.499 -2.549 1.00 0.21 C ATOM 371 C THR A 25 -8.541 3.386 -1.955 1.00 0.17 C ATOM 372 O THR A 25 -7.812 4.353 -1.874 1.00 0.23 O ATOM 373 CB THR A 25 -10.974 3.770 -1.446 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.285 2.553 -0.783 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.250 4.364 -2.056 1.00 0.36 C ATOM 0 H THR A 25 -10.967 1.647 -2.789 1.00 0.20 H new ATOM 0 HA THR A 25 -9.961 4.332 -3.252 1.00 0.21 H new ATOM 0 HB THR A 25 -10.558 4.480 -0.732 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.936 2.048 -1.314 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.977 4.554 -1.266 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.010 5.300 -2.561 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.671 3.661 -2.775 1.00 0.36 H new ATOM 383 N ALA A 26 -8.154 2.210 -1.542 1.00 0.12 N ATOM 384 CA ALA A 26 -6.796 2.044 -0.958 1.00 0.12 C ATOM 385 C ALA A 26 -5.770 2.447 -2.013 1.00 0.13 C ATOM 386 O ALA A 26 -4.755 3.046 -1.717 1.00 0.18 O ATOM 387 CB ALA A 26 -6.589 0.585 -0.556 1.00 0.12 C ATOM 0 H ALA A 26 -8.718 1.361 -1.584 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.683 2.669 -0.072 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.594 0.463 -0.128 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.339 0.301 0.182 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.686 -0.052 -1.435 1.00 0.12 H new ATOM 393 N GLU A 27 -6.027 2.115 -3.237 1.00 0.13 N ATOM 394 CA GLU A 27 -5.050 2.478 -4.299 1.00 0.17 C ATOM 395 C GLU A 27 -4.823 3.994 -4.291 1.00 0.18 C ATOM 396 O GLU A 27 -3.707 4.461 -4.370 1.00 0.27 O ATOM 397 CB GLU A 27 -5.602 2.056 -5.663 1.00 0.21 C ATOM 398 CG GLU A 27 -5.596 0.531 -5.763 1.00 0.30 C ATOM 399 CD GLU A 27 -6.351 0.098 -7.022 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.824 0.967 -7.735 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.446 -1.097 -7.249 1.00 1.03 O ATOM 0 H GLU A 27 -6.858 1.615 -3.552 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.105 1.968 -4.112 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.616 2.436 -5.791 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -4.997 2.486 -6.461 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.571 0.162 -5.796 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.063 0.096 -4.879 1.00 0.30 H new ATOM 408 N LYS A 28 -5.868 4.769 -4.198 1.00 0.17 N ATOM 409 CA LYS A 28 -5.699 6.251 -4.192 1.00 0.21 C ATOM 410 C LYS A 28 -4.972 6.705 -2.922 1.00 0.19 C ATOM 411 O LYS A 28 -4.121 7.572 -2.955 1.00 0.23 O ATOM 412 CB LYS A 28 -7.077 6.911 -4.216 1.00 0.28 C ATOM 413 CG LYS A 28 -7.800 6.563 -5.514 1.00 1.25 C ATOM 414 CD LYS A 28 -9.174 7.234 -5.515 1.00 1.32 C ATOM 415 CE LYS A 28 -9.912 6.896 -6.808 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.094 7.793 -6.950 1.00 2.67 N ATOM 0 H LYS A 28 -6.831 4.441 -4.126 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.115 6.538 -5.066 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.665 6.576 -3.362 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.973 7.992 -4.127 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.217 6.899 -6.371 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.909 5.482 -5.606 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.754 6.898 -4.656 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.062 8.314 -5.421 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.246 7.016 -7.662 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.231 5.854 -6.796 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.599 7.565 -7.830 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.732 7.658 -6.140 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -10.777 8.783 -6.979 1.00 2.67 H new ATOM 430 N VAL A 29 -5.331 6.150 -1.798 1.00 0.18 N ATOM 431 CA VAL A 29 -4.698 6.572 -0.514 1.00 0.18 C ATOM 432 C VAL A 29 -3.235 6.122 -0.442 1.00 0.15 C ATOM 433 O VAL A 29 -2.354 6.906 -0.148 1.00 0.18 O ATOM 434 CB VAL A 29 -5.480 5.943 0.645 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.755 6.192 1.972 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.878 6.561 0.706 1.00 0.23 C ATOM 0 H VAL A 29 -6.038 5.420 -1.712 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.721 7.660 -0.451 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.556 4.868 0.480 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.321 5.740 2.786 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.760 5.748 1.932 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.667 7.265 2.143 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.437 6.116 1.529 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.794 7.636 0.864 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.401 6.372 -0.232 1.00 0.23 H new ATOM 446 N PHE A 30 -2.969 4.869 -0.670 1.00 0.10 N ATOM 447 CA PHE A 30 -1.562 4.389 -0.569 1.00 0.09 C ATOM 448 C PHE A 30 -0.686 5.002 -1.665 1.00 0.10 C ATOM 449 O PHE A 30 0.448 5.364 -1.419 1.00 0.15 O ATOM 450 CB PHE A 30 -1.507 2.857 -0.673 1.00 0.10 C ATOM 451 CG PHE A 30 -2.098 2.177 0.565 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.760 2.590 1.875 1.00 0.09 C ATOM 453 CD2 PHE A 30 -2.982 1.101 0.396 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.306 1.930 2.982 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.524 0.448 1.510 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.185 0.863 2.800 1.00 0.10 C ATOM 0 H PHE A 30 -3.658 4.159 -0.920 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.178 4.702 0.402 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.053 2.534 -1.559 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.472 2.539 -0.802 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -1.080 3.416 2.021 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.246 0.774 -0.599 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -2.046 2.248 3.981 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.206 -0.378 1.371 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.604 0.357 3.657 1.00 0.10 H new ATOM 466 N LYS A 31 -1.175 5.130 -2.865 1.00 0.10 N ATOM 467 CA LYS A 31 -0.318 5.729 -3.926 1.00 0.12 C ATOM 468 C LYS A 31 0.018 7.176 -3.571 1.00 0.13 C ATOM 469 O LYS A 31 1.139 7.613 -3.740 1.00 0.16 O ATOM 470 CB LYS A 31 -1.035 5.665 -5.276 1.00 0.13 C ATOM 471 CG LYS A 31 -1.103 4.210 -5.743 1.00 0.21 C ATOM 472 CD LYS A 31 -1.818 4.139 -7.093 1.00 0.67 C ATOM 473 CE LYS A 31 -1.887 2.683 -7.561 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.549 1.854 -6.514 1.00 2.07 N ATOM 0 H LYS A 31 -2.113 4.852 -3.155 1.00 0.10 H new ATOM 0 HA LYS A 31 0.610 5.162 -3.996 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.040 6.078 -5.187 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.505 6.271 -6.011 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.098 3.798 -5.830 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.633 3.605 -5.007 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -2.823 4.552 -7.006 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.288 4.744 -7.829 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -2.442 2.617 -8.497 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.884 2.305 -7.758 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.256 1.233 -6.958 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.836 1.274 -6.028 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.018 2.475 -5.825 1.00 2.07 H new ATOM 488 N GLN A 32 -0.926 7.927 -3.067 1.00 0.13 N ATOM 489 CA GLN A 32 -0.625 9.337 -2.693 1.00 0.16 C ATOM 490 C GLN A 32 0.288 9.341 -1.467 1.00 0.16 C ATOM 491 O GLN A 32 1.274 10.049 -1.411 1.00 0.19 O ATOM 492 CB GLN A 32 -1.934 10.065 -2.368 1.00 0.19 C ATOM 493 CG GLN A 32 -1.642 11.518 -1.980 1.00 0.28 C ATOM 494 CD GLN A 32 -2.957 12.245 -1.697 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.862 11.681 -1.113 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.100 13.482 -2.084 1.00 1.77 N ATOM 0 H GLN A 32 -1.886 7.626 -2.900 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.128 9.845 -3.519 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.599 10.037 -3.231 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.449 9.558 -1.552 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.001 11.548 -1.099 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.103 12.019 -2.784 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.340 13.954 -2.574 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.972 13.977 -1.897 1.00 1.77 H new ATOM 505 N TYR A 33 -0.033 8.541 -0.488 1.00 0.14 N ATOM 506 CA TYR A 33 0.810 8.474 0.736 1.00 0.15 C ATOM 507 C TYR A 33 2.223 8.036 0.357 1.00 0.16 C ATOM 508 O TYR A 33 3.201 8.631 0.765 1.00 0.19 O ATOM 509 CB TYR A 33 0.196 7.469 1.714 1.00 0.17 C ATOM 510 CG TYR A 33 1.081 7.330 2.930 1.00 0.19 C ATOM 511 CD1 TYR A 33 0.920 8.198 4.016 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.064 6.333 2.969 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.742 8.068 5.142 1.00 0.24 C ATOM 514 CE2 TYR A 33 2.885 6.204 4.094 1.00 0.25 C ATOM 515 CZ TYR A 33 2.725 7.072 5.182 1.00 0.26 C ATOM 516 OH TYR A 33 3.534 6.945 6.292 1.00 0.30 O ATOM 0 H TYR A 33 -0.848 7.928 -0.485 1.00 0.14 H new ATOM 0 HA TYR A 33 0.856 9.455 1.208 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.799 7.800 2.013 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.077 6.501 1.227 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.163 8.967 3.986 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.188 5.664 2.130 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.618 8.737 5.981 1.00 0.24 H new ATOM 0 HE2 TYR A 33 3.643 5.435 4.124 1.00 0.25 H new ATOM 0 HH TYR A 33 4.161 6.204 6.157 1.00 0.30 H new ATOM 526 N ALA A 34 2.334 7.002 -0.424 1.00 0.15 N ATOM 527 CA ALA A 34 3.680 6.520 -0.840 1.00 0.18 C ATOM 528 C ALA A 34 4.374 7.600 -1.670 1.00 0.20 C ATOM 529 O ALA A 34 5.550 7.863 -1.511 1.00 0.25 O ATOM 530 CB ALA A 34 3.512 5.259 -1.679 1.00 0.20 C ATOM 0 H ALA A 34 1.549 6.467 -0.794 1.00 0.15 H new ATOM 0 HA ALA A 34 4.285 6.301 0.040 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.491 4.896 -1.990 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.012 4.492 -1.087 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.912 5.486 -2.561 1.00 0.20 H new ATOM 536 N ASN A 35 3.652 8.225 -2.559 1.00 0.20 N ATOM 537 CA ASN A 35 4.263 9.286 -3.404 1.00 0.25 C ATOM 538 C ASN A 35 4.792 10.396 -2.501 1.00 0.26 C ATOM 539 O ASN A 35 5.859 10.937 -2.717 1.00 0.33 O ATOM 540 CB ASN A 35 3.208 9.850 -4.356 1.00 0.29 C ATOM 541 CG ASN A 35 3.832 10.941 -5.226 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.978 11.301 -5.041 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.121 11.487 -6.175 1.00 1.23 N ATOM 0 H ASN A 35 2.664 8.045 -2.736 1.00 0.20 H new ATOM 0 HA ASN A 35 5.083 8.869 -3.988 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.808 9.054 -4.984 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.372 10.258 -3.788 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.527 12.216 -6.762 1.00 1.23 H new ATOM 0 HD22 ASN A 35 2.159 11.185 -6.330 1.00 1.23 H new ATOM 550 N ASP A 36 4.053 10.733 -1.481 1.00 0.26 N ATOM 551 CA ASP A 36 4.512 11.798 -0.552 1.00 0.30 C ATOM 552 C ASP A 36 5.776 11.318 0.161 1.00 0.32 C ATOM 553 O ASP A 36 6.532 12.100 0.701 1.00 0.45 O ATOM 554 CB ASP A 36 3.416 12.087 0.477 1.00 0.38 C ATOM 555 CG ASP A 36 2.239 12.784 -0.208 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.449 13.354 -1.267 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.149 12.739 0.338 1.00 1.29 O ATOM 0 H ASP A 36 3.151 10.316 -1.252 1.00 0.26 H new ATOM 0 HA ASP A 36 4.726 12.710 -1.108 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.083 11.158 0.939 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.810 12.716 1.275 1.00 0.38 H new ATOM 562 N ASN A 37 6.007 10.030 0.169 1.00 0.33 N ATOM 563 CA ASN A 37 7.216 9.480 0.849 1.00 0.40 C ATOM 564 C ASN A 37 8.348 9.306 -0.167 1.00 0.42 C ATOM 565 O ASN A 37 9.396 8.778 0.146 1.00 0.59 O ATOM 566 CB ASN A 37 6.870 8.121 1.461 1.00 0.43 C ATOM 567 CG ASN A 37 5.925 8.323 2.647 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.906 9.378 3.249 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.134 7.351 3.008 1.00 0.59 N ATOM 0 H ASN A 37 5.406 9.332 -0.269 1.00 0.33 H new ATOM 0 HA ASN A 37 7.539 10.168 1.630 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.401 7.482 0.713 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.779 7.615 1.788 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.499 7.476 3.796 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.150 6.465 2.502 1.00 0.59 H new ATOM 576 N GLY A 38 8.160 9.764 -1.376 1.00 0.32 N ATOM 577 CA GLY A 38 9.245 9.643 -2.395 1.00 0.38 C ATOM 578 C GLY A 38 9.392 8.196 -2.877 1.00 0.39 C ATOM 579 O GLY A 38 10.466 7.779 -3.261 1.00 0.72 O ATOM 0 H GLY A 38 7.305 10.215 -1.702 1.00 0.32 H new ATOM 0 HA2 GLY A 38 9.025 10.291 -3.243 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.188 9.985 -1.969 1.00 0.38 H new ATOM 583 N VAL A 39 8.327 7.428 -2.889 1.00 0.24 N ATOM 584 CA VAL A 39 8.404 6.012 -3.377 1.00 0.22 C ATOM 585 C VAL A 39 7.655 5.915 -4.709 1.00 0.25 C ATOM 586 O VAL A 39 6.494 6.263 -4.802 1.00 0.40 O ATOM 587 CB VAL A 39 7.748 5.084 -2.353 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.794 3.643 -2.865 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.504 5.174 -1.026 1.00 0.32 C ATOM 0 H VAL A 39 7.401 7.724 -2.579 1.00 0.24 H new ATOM 0 HA VAL A 39 9.445 5.718 -3.511 1.00 0.22 H new ATOM 0 HB VAL A 39 6.711 5.385 -2.204 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.326 2.982 -2.135 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.257 3.576 -3.811 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.831 3.343 -3.014 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.037 4.513 -0.296 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.541 4.873 -1.177 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.473 6.200 -0.659 1.00 0.32 H new ATOM 599 N ASP A 40 8.303 5.448 -5.743 1.00 0.27 N ATOM 600 CA ASP A 40 7.613 5.338 -7.066 1.00 0.29 C ATOM 601 C ASP A 40 8.200 4.183 -7.886 1.00 0.26 C ATOM 602 O ASP A 40 9.249 4.311 -8.486 1.00 0.36 O ATOM 603 CB ASP A 40 7.788 6.649 -7.835 1.00 0.39 C ATOM 604 CG ASP A 40 9.278 6.972 -7.964 1.00 0.66 C ATOM 605 OD1 ASP A 40 10.049 6.437 -7.187 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.621 7.751 -8.840 1.00 1.21 O ATOM 0 H ASP A 40 9.275 5.139 -5.732 1.00 0.27 H new ATOM 0 HA ASP A 40 6.554 5.142 -6.897 1.00 0.29 H new ATOM 0 HB2 ASP A 40 7.336 6.566 -8.824 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.273 7.458 -7.317 1.00 0.39 H new ATOM 611 N GLY A 41 7.549 3.049 -7.900 1.00 0.20 N ATOM 612 CA GLY A 41 8.110 1.896 -8.669 1.00 0.22 C ATOM 613 C GLY A 41 7.016 0.891 -9.043 1.00 0.18 C ATOM 614 O GLY A 41 6.038 1.238 -9.674 1.00 0.26 O ATOM 0 H GLY A 41 6.666 2.871 -7.421 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.596 2.262 -9.574 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.876 1.398 -8.075 1.00 0.22 H new ATOM 618 N GLU A 42 7.183 -0.362 -8.695 1.00 0.13 N ATOM 619 CA GLU A 42 6.168 -1.394 -9.073 1.00 0.15 C ATOM 620 C GLU A 42 5.164 -1.609 -7.942 1.00 0.14 C ATOM 621 O GLU A 42 5.526 -1.800 -6.798 1.00 0.18 O ATOM 622 CB GLU A 42 6.882 -2.713 -9.363 1.00 0.21 C ATOM 623 CG GLU A 42 7.777 -2.544 -10.593 1.00 0.31 C ATOM 624 CD GLU A 42 6.905 -2.379 -11.839 1.00 1.28 C ATOM 625 OE1 GLU A 42 5.810 -2.916 -11.847 1.00 2.07 O ATOM 626 OE2 GLU A 42 7.347 -1.715 -12.763 1.00 1.98 O ATOM 0 H GLU A 42 7.980 -0.715 -8.165 1.00 0.13 H new ATOM 0 HA GLU A 42 5.631 -1.048 -9.956 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.480 -3.013 -8.502 1.00 0.21 H new ATOM 0 HB3 GLU A 42 6.153 -3.504 -9.536 1.00 0.21 H new ATOM 0 HG2 GLU A 42 8.422 -1.674 -10.470 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.428 -3.411 -10.704 1.00 0.31 H new ATOM 633 N TRP A 43 3.897 -1.572 -8.264 1.00 0.13 N ATOM 634 CA TRP A 43 2.831 -1.766 -7.234 1.00 0.11 C ATOM 635 C TRP A 43 2.175 -3.138 -7.402 1.00 0.11 C ATOM 636 O TRP A 43 1.915 -3.585 -8.502 1.00 0.13 O ATOM 637 CB TRP A 43 1.772 -0.678 -7.423 1.00 0.12 C ATOM 638 CG TRP A 43 2.274 0.604 -6.852 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.114 1.465 -7.472 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.983 1.176 -5.552 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.350 2.536 -6.629 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.672 2.401 -5.432 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.188 0.748 -4.476 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.577 3.178 -4.282 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.088 1.527 -3.316 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.780 2.738 -3.217 1.00 0.12 C ATOM 0 H TRP A 43 3.550 -1.413 -9.210 1.00 0.13 H new ATOM 0 HA TRP A 43 3.271 -1.706 -6.239 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.547 -0.554 -8.482 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.844 -0.969 -6.932 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.531 1.337 -8.460 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.950 3.327 -6.862 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.651 -0.187 -4.543 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.113 4.113 -4.211 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.473 1.191 -2.494 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.700 3.334 -2.320 1.00 0.12 H new ATOM 657 N THR A 44 1.894 -3.803 -6.311 1.00 0.10 N ATOM 658 CA THR A 44 1.238 -5.145 -6.375 1.00 0.10 C ATOM 659 C THR A 44 0.163 -5.210 -5.288 1.00 0.11 C ATOM 660 O THR A 44 0.275 -4.568 -4.261 1.00 0.22 O ATOM 661 CB THR A 44 2.284 -6.236 -6.122 1.00 0.12 C ATOM 662 OG1 THR A 44 2.925 -5.995 -4.876 1.00 0.22 O ATOM 663 CG2 THR A 44 3.323 -6.225 -7.243 1.00 0.22 C ATOM 0 H THR A 44 2.093 -3.470 -5.368 1.00 0.10 H new ATOM 0 HA THR A 44 0.790 -5.298 -7.357 1.00 0.10 H new ATOM 0 HB THR A 44 1.793 -7.209 -6.098 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.101 -5.036 -4.779 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.065 -7.002 -7.059 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.831 -6.412 -8.197 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.816 -5.253 -7.273 1.00 0.22 H new ATOM 671 N TYR A 45 -0.889 -5.963 -5.507 1.00 0.09 N ATOM 672 CA TYR A 45 -1.985 -6.051 -4.489 1.00 0.09 C ATOM 673 C TYR A 45 -2.459 -7.500 -4.341 1.00 0.10 C ATOM 674 O TYR A 45 -2.633 -8.215 -5.308 1.00 0.10 O ATOM 675 CB TYR A 45 -3.158 -5.171 -4.937 1.00 0.10 C ATOM 676 CG TYR A 45 -4.334 -5.376 -4.006 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.222 -5.029 -2.656 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.533 -5.919 -4.491 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.305 -5.221 -1.789 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.615 -6.113 -3.624 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.501 -5.763 -2.274 1.00 0.11 C ATOM 682 OH TYR A 45 -7.566 -5.955 -1.419 1.00 0.12 O ATOM 0 H TYR A 45 -1.036 -6.521 -6.348 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.608 -5.706 -3.526 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -2.860 -4.123 -4.936 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.443 -5.421 -5.959 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.299 -4.612 -2.281 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.621 -6.187 -5.533 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.217 -4.951 -0.747 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.538 -6.533 -3.997 1.00 0.11 H new ATOM 0 HH TYR A 45 -7.478 -5.357 -0.647 1.00 0.12 H new ATOM 692 N ASP A 46 -2.682 -7.921 -3.120 1.00 0.10 N ATOM 693 CA ASP A 46 -3.165 -9.314 -2.854 1.00 0.12 C ATOM 694 C ASP A 46 -4.582 -9.241 -2.274 1.00 0.13 C ATOM 695 O ASP A 46 -4.784 -8.796 -1.162 1.00 0.19 O ATOM 696 CB ASP A 46 -2.232 -9.988 -1.847 1.00 0.13 C ATOM 697 CG ASP A 46 -2.579 -11.474 -1.744 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.685 -11.831 -2.117 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.733 -12.230 -1.296 1.00 0.21 O ATOM 0 H ASP A 46 -2.548 -7.351 -2.285 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.174 -9.891 -3.778 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.195 -9.867 -2.159 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.329 -9.513 -0.871 1.00 0.13 H new ATOM 704 N ASP A 47 -5.562 -9.661 -3.025 1.00 0.17 N ATOM 705 CA ASP A 47 -6.973 -9.610 -2.539 1.00 0.20 C ATOM 706 C ASP A 47 -7.182 -10.570 -1.365 1.00 0.22 C ATOM 707 O ASP A 47 -8.002 -10.333 -0.500 1.00 0.31 O ATOM 708 CB ASP A 47 -7.914 -10.000 -3.679 1.00 0.26 C ATOM 709 CG ASP A 47 -9.359 -9.718 -3.266 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.582 -9.481 -2.090 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.219 -9.743 -4.131 1.00 1.16 O ATOM 0 H ASP A 47 -5.446 -10.041 -3.964 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.187 -8.596 -2.202 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.665 -9.437 -4.579 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.793 -11.056 -3.920 1.00 0.26 H new ATOM 716 N ALA A 48 -6.466 -11.657 -1.331 1.00 0.21 N ATOM 717 CA ALA A 48 -6.644 -12.637 -0.220 1.00 0.23 C ATOM 718 C ALA A 48 -6.227 -12.016 1.116 1.00 0.22 C ATOM 719 O ALA A 48 -6.855 -12.235 2.133 1.00 0.30 O ATOM 720 CB ALA A 48 -5.786 -13.874 -0.495 1.00 0.29 C ATOM 0 H ALA A 48 -5.763 -11.912 -2.025 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.696 -12.918 -0.163 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.913 -14.592 0.315 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.095 -14.329 -1.436 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.738 -13.583 -0.560 1.00 0.29 H new ATOM 726 N THR A 49 -5.164 -11.256 1.123 1.00 0.19 N ATOM 727 CA THR A 49 -4.684 -10.628 2.397 1.00 0.21 C ATOM 728 C THR A 49 -5.056 -9.145 2.433 1.00 0.18 C ATOM 729 O THR A 49 -4.751 -8.450 3.381 1.00 0.20 O ATOM 730 CB THR A 49 -3.162 -10.762 2.481 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.567 -10.068 1.395 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.774 -12.240 2.418 1.00 0.42 C ATOM 0 H THR A 49 -4.603 -11.040 0.299 1.00 0.19 H new ATOM 0 HA THR A 49 -5.155 -11.134 3.240 1.00 0.21 H new ATOM 0 HB THR A 49 -2.811 -10.336 3.421 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.592 -10.151 1.448 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.690 -12.334 2.478 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.231 -12.772 3.252 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.124 -12.668 1.479 1.00 0.42 H new ATOM 740 N LYS A 50 -5.704 -8.645 1.415 1.00 0.15 N ATOM 741 CA LYS A 50 -6.071 -7.197 1.419 1.00 0.14 C ATOM 742 C LYS A 50 -4.821 -6.387 1.765 1.00 0.13 C ATOM 743 O LYS A 50 -4.866 -5.442 2.527 1.00 0.16 O ATOM 744 CB LYS A 50 -7.148 -6.945 2.476 1.00 0.18 C ATOM 745 CG LYS A 50 -8.408 -7.739 2.124 1.00 0.29 C ATOM 746 CD LYS A 50 -9.375 -7.729 3.313 1.00 0.81 C ATOM 747 CE LYS A 50 -9.849 -6.301 3.600 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.208 -5.621 2.323 1.00 2.16 N ATOM 0 H LYS A 50 -5.993 -9.169 0.589 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.455 -6.903 0.442 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.783 -7.240 3.460 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.379 -5.881 2.528 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.890 -7.305 1.248 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.143 -8.765 1.867 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.232 -8.368 3.099 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.883 -8.140 4.194 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.711 -6.321 4.266 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.064 -5.744 4.111 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.870 -4.843 2.518 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -9.348 -5.241 1.879 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.657 -6.304 1.680 1.00 2.16 H new ATOM 762 N THR A 51 -3.700 -6.792 1.227 1.00 0.11 N ATOM 763 CA THR A 51 -2.409 -6.099 1.532 1.00 0.11 C ATOM 764 C THR A 51 -1.791 -5.548 0.247 1.00 0.09 C ATOM 765 O THR A 51 -1.646 -6.245 -0.737 1.00 0.09 O ATOM 766 CB THR A 51 -1.444 -7.111 2.161 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.036 -7.654 3.333 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.131 -6.418 2.533 1.00 0.23 C ATOM 0 H THR A 51 -3.621 -7.580 0.584 1.00 0.11 H new ATOM 0 HA THR A 51 -2.594 -5.273 2.219 1.00 0.11 H new ATOM 0 HB THR A 51 -1.239 -7.907 1.445 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.957 -7.925 3.138 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.549 -7.143 2.979 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.325 -5.997 1.637 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.331 -5.620 3.248 1.00 0.23 H new ATOM 776 N PHE A 52 -1.394 -4.304 0.267 1.00 0.07 N ATOM 777 CA PHE A 52 -0.744 -3.691 -0.929 1.00 0.07 C ATOM 778 C PHE A 52 0.765 -3.703 -0.687 1.00 0.07 C ATOM 779 O PHE A 52 1.211 -3.429 0.409 1.00 0.09 O ATOM 780 CB PHE A 52 -1.209 -2.234 -1.072 1.00 0.07 C ATOM 781 CG PHE A 52 -2.597 -2.172 -1.666 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.723 -2.250 -0.838 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.755 -2.015 -3.049 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.007 -2.174 -1.393 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.038 -1.935 -3.602 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.164 -2.014 -2.775 1.00 0.09 C ATOM 0 H PHE A 52 -1.493 -3.680 1.068 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.004 -4.243 -1.832 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.204 -1.748 -0.096 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.512 -1.685 -1.705 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.602 -2.369 0.229 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.887 -1.956 -3.688 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.876 -2.239 -0.755 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.159 -1.812 -4.668 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.154 -1.952 -3.203 1.00 0.09 H new ATOM 796 N THR A 53 1.563 -4.015 -1.679 1.00 0.07 N ATOM 797 CA THR A 53 3.047 -4.036 -1.483 1.00 0.08 C ATOM 798 C THR A 53 3.701 -3.225 -2.602 1.00 0.09 C ATOM 799 O THR A 53 3.399 -3.403 -3.765 1.00 0.13 O ATOM 800 CB THR A 53 3.552 -5.479 -1.542 1.00 0.10 C ATOM 801 OG1 THR A 53 3.009 -6.214 -0.454 1.00 0.14 O ATOM 802 CG2 THR A 53 5.080 -5.489 -1.456 1.00 0.12 C ATOM 0 H THR A 53 1.250 -4.257 -2.619 1.00 0.07 H new ATOM 0 HA THR A 53 3.298 -3.607 -0.513 1.00 0.08 H new ATOM 0 HB THR A 53 3.240 -5.936 -2.481 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.330 -7.139 -0.491 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.440 -6.517 -1.498 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.495 -4.925 -2.291 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.395 -5.032 -0.518 1.00 0.12 H new ATOM 810 N VAL A 54 4.597 -2.341 -2.251 1.00 0.09 N ATOM 811 CA VAL A 54 5.296 -1.505 -3.279 1.00 0.10 C ATOM 812 C VAL A 54 6.804 -1.744 -3.159 1.00 0.11 C ATOM 813 O VAL A 54 7.369 -1.639 -2.088 1.00 0.11 O ATOM 814 CB VAL A 54 4.954 -0.025 -3.038 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.727 0.518 -1.832 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.307 0.790 -4.284 1.00 0.12 C ATOM 0 H VAL A 54 4.879 -2.159 -1.288 1.00 0.09 H new ATOM 0 HA VAL A 54 4.973 -1.776 -4.284 1.00 0.10 H new ATOM 0 HB VAL A 54 3.887 0.059 -2.833 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.471 1.566 -1.678 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.463 -0.054 -0.943 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.798 0.429 -2.016 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.065 1.839 -4.113 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.372 0.693 -4.492 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.736 0.419 -5.135 1.00 0.12 H new ATOM 826 N THR A 55 7.456 -2.075 -4.250 1.00 0.12 N ATOM 827 CA THR A 55 8.932 -2.335 -4.210 1.00 0.14 C ATOM 828 C THR A 55 9.642 -1.451 -5.237 1.00 0.14 C ATOM 829 O THR A 55 9.294 -1.430 -6.400 1.00 0.18 O ATOM 830 CB THR A 55 9.186 -3.805 -4.556 1.00 0.18 C ATOM 831 OG1 THR A 55 8.527 -4.634 -3.610 1.00 0.29 O ATOM 832 CG2 THR A 55 10.689 -4.085 -4.524 1.00 0.21 C ATOM 0 H THR A 55 7.027 -2.177 -5.170 1.00 0.12 H new ATOM 0 HA THR A 55 9.314 -2.110 -3.214 1.00 0.14 H new ATOM 0 HB THR A 55 8.800 -4.016 -5.553 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.688 -5.575 -3.832 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.869 -5.131 -4.770 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.193 -3.449 -5.251 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.077 -3.875 -3.527 1.00 0.21 H new ATOM 840 N GLU A 56 10.640 -0.723 -4.815 1.00 0.13 N ATOM 841 CA GLU A 56 11.377 0.158 -5.769 1.00 0.15 C ATOM 842 C GLU A 56 12.473 -0.653 -6.462 1.00 0.18 C ATOM 843 O GLU A 56 12.135 -1.486 -7.286 1.00 1.12 O ATOM 844 CB GLU A 56 12.015 1.322 -5.009 1.00 0.18 C ATOM 845 CG GLU A 56 10.921 2.207 -4.412 1.00 0.22 C ATOM 846 CD GLU A 56 11.564 3.378 -3.667 1.00 1.20 C ATOM 847 OE1 GLU A 56 11.997 3.176 -2.545 1.00 1.95 O ATOM 848 OE2 GLU A 56 11.615 4.457 -4.234 1.00 1.84 O ATOM 849 OXT GLU A 56 13.632 -0.426 -6.157 1.00 1.10 O ATOM 0 H GLU A 56 10.977 -0.699 -3.853 1.00 0.13 H new ATOM 0 HA GLU A 56 10.681 0.549 -6.511 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.661 0.942 -4.218 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.644 1.907 -5.681 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.268 2.579 -5.201 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.299 1.626 -3.731 1.00 0.22 H new