USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 4 LYS NZ :NH3+ -129:sc= -1.96 (180deg=-4.54!) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.113 USER MOD Set 1.3: A 51 THR OG1 : rot 43:sc= 0.569 USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0.00641 USER MOD Set 2.2: A 37 ASN : amide:sc= -2.73! C(o=-2.7!,f=-4!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 0.149 (180deg=0.107) USER MOD Single : A 2 THR OG1 : rot -82:sc= 0.882 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 137:sc= 0.187 (180deg=-0.533) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.404 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 72:sc= 1.1 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= -0.0619 (180deg=-0.909) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 44 THR OG1 : rot -55:sc= -0.121 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0163 USER MOD Single : A 50 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.173) 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 1 N MET A 1 -12.569 -2.955 3.869 1.00 1.26 N ATOM 2 CA MET A 1 -12.116 -3.416 5.213 1.00 0.43 C ATOM 3 C MET A 1 -10.767 -2.767 5.536 1.00 0.41 C ATOM 4 O MET A 1 -10.471 -1.676 5.091 1.00 0.68 O ATOM 5 CB MET A 1 -11.977 -4.950 5.208 1.00 1.24 C ATOM 6 CG MET A 1 -12.164 -5.508 6.629 1.00 1.63 C ATOM 7 SD MET A 1 -13.929 -5.766 6.942 1.00 2.41 S ATOM 8 CE MET A 1 -13.899 -5.456 8.725 1.00 2.91 C ATOM 0 H1 MET A 1 -13.582 -3.162 3.754 1.00 1.26 H new ATOM 0 H2 MET A 1 -12.413 -1.930 3.783 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.028 -3.451 3.132 1.00 1.26 H new ATOM 0 HA MET A 1 -12.845 -3.129 5.971 1.00 0.43 H new ATOM 0 HB2 MET A 1 -12.718 -5.387 4.538 1.00 1.24 H new ATOM 0 HB3 MET A 1 -10.996 -5.232 4.826 1.00 1.24 H new ATOM 0 HG2 MET A 1 -11.622 -6.448 6.737 1.00 1.63 H new ATOM 0 HG3 MET A 1 -11.750 -4.815 7.362 1.00 1.63 H new ATOM 0 HE1 MET A 1 -14.905 -5.564 9.130 1.00 2.91 H new ATOM 0 HE2 MET A 1 -13.234 -6.172 9.208 1.00 2.91 H new ATOM 0 HE3 MET A 1 -13.539 -4.444 8.912 1.00 2.91 H new ATOM 20 N THR A 2 -9.948 -3.429 6.307 1.00 0.23 N ATOM 21 CA THR A 2 -8.617 -2.856 6.661 1.00 0.19 C ATOM 22 C THR A 2 -7.573 -3.326 5.648 1.00 0.15 C ATOM 23 O THR A 2 -7.496 -4.495 5.321 1.00 0.20 O ATOM 24 CB THR A 2 -8.211 -3.335 8.058 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.283 -3.112 8.964 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.977 -2.561 8.528 1.00 0.23 C ATOM 0 H THR A 2 -10.144 -4.346 6.709 1.00 0.23 H new ATOM 0 HA THR A 2 -8.677 -1.768 6.648 1.00 0.19 H new ATOM 0 HB THR A 2 -7.978 -4.399 8.023 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.271 -2.178 9.261 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.690 -2.903 9.522 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.154 -2.732 7.834 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.207 -1.496 8.563 1.00 0.23 H new ATOM 34 N TYR A 3 -6.762 -2.422 5.160 1.00 0.10 N ATOM 35 CA TYR A 3 -5.696 -2.788 4.173 1.00 0.08 C ATOM 36 C TYR A 3 -4.337 -2.434 4.767 1.00 0.09 C ATOM 37 O TYR A 3 -4.179 -1.421 5.419 1.00 0.18 O ATOM 38 CB TYR A 3 -5.907 -2.017 2.868 1.00 0.08 C ATOM 39 CG TYR A 3 -7.138 -2.544 2.173 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.392 -1.981 2.436 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.024 -3.605 1.266 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.532 -2.480 1.790 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.161 -4.102 0.620 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.417 -3.540 0.883 1.00 0.15 C ATOM 45 OH TYR A 3 -10.539 -4.033 0.248 1.00 0.19 O ATOM 0 H TYR A 3 -6.792 -1.432 5.406 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.742 -3.856 3.960 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.019 -0.953 3.075 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.036 -2.126 2.222 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.481 -1.163 3.136 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.056 -4.040 1.065 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.500 -2.046 1.992 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.071 -4.919 -0.081 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.281 -4.766 -0.349 1.00 0.19 H new ATOM 55 N LYS A 4 -3.352 -3.268 4.548 1.00 0.10 N ATOM 56 CA LYS A 4 -1.984 -3.012 5.094 1.00 0.10 C ATOM 57 C LYS A 4 -1.025 -2.761 3.936 1.00 0.10 C ATOM 58 O LYS A 4 -1.132 -3.371 2.890 1.00 0.11 O ATOM 59 CB LYS A 4 -1.525 -4.235 5.891 1.00 0.12 C ATOM 60 CG LYS A 4 -0.124 -3.984 6.452 1.00 0.23 C ATOM 61 CD LYS A 4 0.232 -5.077 7.468 1.00 0.45 C ATOM 62 CE LYS A 4 0.204 -6.455 6.796 1.00 1.22 C ATOM 63 NZ LYS A 4 -1.198 -6.958 6.752 1.00 1.98 N ATOM 0 H LYS A 4 -3.439 -4.128 4.006 1.00 0.10 H new ATOM 0 HA LYS A 4 -1.999 -2.140 5.748 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.223 -4.435 6.704 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.519 -5.118 5.251 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.606 -3.975 5.642 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.083 -3.004 6.928 1.00 0.23 H new ATOM 0 HD2 LYS A 4 1.221 -4.888 7.885 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.473 -5.055 8.299 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.609 -6.387 5.786 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.835 -7.153 7.347 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 -1.233 -7.922 7.140 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 -1.808 -6.335 7.318 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 -1.532 -6.968 5.767 1.00 1.98 H new ATOM 77 N LEU A 5 -0.086 -1.867 4.115 1.00 0.11 N ATOM 78 CA LEU A 5 0.902 -1.558 3.036 1.00 0.11 C ATOM 79 C LEU A 5 2.303 -1.877 3.545 1.00 0.11 C ATOM 80 O LEU A 5 2.708 -1.427 4.599 1.00 0.12 O ATOM 81 CB LEU A 5 0.809 -0.067 2.670 1.00 0.11 C ATOM 82 CG LEU A 5 1.941 0.332 1.703 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.867 -0.514 0.427 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.783 1.811 1.336 1.00 0.13 C ATOM 0 H LEU A 5 0.040 -1.331 4.974 1.00 0.11 H new ATOM 0 HA LEU A 5 0.688 -2.157 2.151 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.157 0.139 2.210 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.867 0.538 3.575 1.00 0.11 H new ATOM 0 HG LEU A 5 2.904 0.164 2.186 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.671 -0.224 -0.249 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.971 -1.568 0.683 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.906 -0.352 -0.062 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.580 2.103 0.652 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.817 1.965 0.855 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.840 2.418 2.239 1.00 0.13 H new ATOM 96 N ILE A 6 3.056 -2.627 2.786 1.00 0.11 N ATOM 97 CA ILE A 6 4.452 -2.961 3.190 1.00 0.13 C ATOM 98 C ILE A 6 5.378 -2.142 2.304 1.00 0.10 C ATOM 99 O ILE A 6 5.291 -2.193 1.092 1.00 0.10 O ATOM 100 CB ILE A 6 4.709 -4.454 2.972 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.725 -5.265 3.819 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.139 -4.795 3.397 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.792 -6.739 3.415 1.00 0.33 C ATOM 0 H ILE A 6 2.760 -3.026 1.895 1.00 0.11 H new ATOM 0 HA ILE A 6 4.621 -2.736 4.243 1.00 0.13 H new ATOM 0 HB ILE A 6 4.575 -4.695 1.918 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.965 -5.156 4.877 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.713 -4.886 3.681 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.321 -5.858 3.241 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.844 -4.215 2.801 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.272 -4.555 4.452 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.091 -7.314 4.019 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.531 -6.840 2.362 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.802 -7.115 3.576 1.00 0.33 H new ATOM 115 N LEU A 7 6.249 -1.367 2.888 1.00 0.11 N ATOM 116 CA LEU A 7 7.166 -0.518 2.072 1.00 0.12 C ATOM 117 C LEU A 7 8.553 -1.145 2.010 1.00 0.11 C ATOM 118 O LEU A 7 9.243 -1.244 3.005 1.00 0.14 O ATOM 119 CB LEU A 7 7.283 0.859 2.730 1.00 0.16 C ATOM 120 CG LEU A 7 5.949 1.612 2.635 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.980 2.809 3.591 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.712 2.113 1.197 1.00 0.25 C ATOM 0 H LEU A 7 6.367 -1.284 3.898 1.00 0.11 H new ATOM 0 HA LEU A 7 6.764 -0.431 1.063 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.571 0.746 3.775 1.00 0.16 H new ATOM 0 HB3 LEU A 7 8.069 1.436 2.243 1.00 0.16 H new ATOM 0 HG LEU A 7 5.140 0.935 2.907 1.00 0.17 H new ATOM 0 HD11 LEU A 7 5.035 3.349 3.529 1.00 0.25 H new ATOM 0 HD12 LEU A 7 6.130 2.456 4.611 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.797 3.475 3.314 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.762 2.644 1.149 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.519 2.786 0.909 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.687 1.263 0.515 1.00 0.25 H new ATOM 134 N ASN A 8 8.983 -1.529 0.838 1.00 0.10 N ATOM 135 CA ASN A 8 10.345 -2.109 0.666 1.00 0.11 C ATOM 136 C ASN A 8 11.121 -1.132 -0.214 1.00 0.12 C ATOM 137 O ASN A 8 11.472 -1.436 -1.337 1.00 0.14 O ATOM 138 CB ASN A 8 10.239 -3.464 -0.041 1.00 0.12 C ATOM 139 CG ASN A 8 9.423 -4.430 0.821 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.831 -4.785 1.908 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.276 -4.869 0.379 1.00 0.17 N ATOM 0 H ASN A 8 8.438 -1.464 -0.022 1.00 0.10 H new ATOM 0 HA ASN A 8 10.839 -2.260 1.626 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.766 -3.341 -1.015 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.234 -3.871 -0.219 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.722 -5.510 0.947 1.00 0.17 H new ATOM 0 HD22 ASN A 8 7.933 -4.571 -0.534 1.00 0.17 H new ATOM 148 N GLY A 9 11.395 0.043 0.289 1.00 0.14 N ATOM 149 CA GLY A 9 12.150 1.047 -0.509 1.00 0.18 C ATOM 150 C GLY A 9 13.644 0.752 -0.429 1.00 0.20 C ATOM 151 O GLY A 9 14.079 -0.088 0.334 1.00 0.24 O ATOM 0 H GLY A 9 11.126 0.350 1.224 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.820 1.022 -1.548 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.947 2.050 -0.134 1.00 0.18 H new ATOM 155 N LYS A 10 14.438 1.456 -1.184 1.00 0.24 N ATOM 156 CA LYS A 10 15.907 1.241 -1.124 1.00 0.30 C ATOM 157 C LYS A 10 16.405 1.718 0.241 1.00 0.34 C ATOM 158 O LYS A 10 17.257 1.108 0.857 1.00 0.52 O ATOM 159 CB LYS A 10 16.572 2.058 -2.233 1.00 0.38 C ATOM 160 CG LYS A 10 16.042 1.590 -3.590 1.00 1.13 C ATOM 161 CD LYS A 10 16.697 2.400 -4.709 1.00 1.51 C ATOM 162 CE LYS A 10 16.164 1.927 -6.062 1.00 2.19 C ATOM 163 NZ LYS A 10 16.557 2.902 -7.118 1.00 2.71 N ATOM 0 H LYS A 10 14.131 2.173 -1.842 1.00 0.24 H new ATOM 0 HA LYS A 10 16.150 0.187 -1.259 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.364 3.119 -2.094 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.654 1.937 -2.191 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.251 0.529 -3.726 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.959 1.709 -3.628 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.487 3.461 -4.575 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.780 2.282 -4.672 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.562 0.940 -6.297 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.079 1.833 -6.025 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.195 2.581 -8.039 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.157 3.836 -6.895 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.594 2.971 -7.159 1.00 2.71 H new ATOM 177 N THR A 11 15.869 2.822 0.708 1.00 0.41 N ATOM 178 CA THR A 11 16.284 3.385 2.033 1.00 0.53 C ATOM 179 C THR A 11 15.068 3.493 2.957 1.00 0.44 C ATOM 180 O THR A 11 15.202 3.585 4.161 1.00 0.49 O ATOM 181 CB THR A 11 16.878 4.780 1.817 1.00 0.71 C ATOM 182 OG1 THR A 11 18.038 4.678 1.003 1.00 0.78 O ATOM 183 CG2 THR A 11 17.251 5.399 3.164 1.00 0.92 C ATOM 0 H THR A 11 15.154 3.362 0.221 1.00 0.41 H new ATOM 0 HA THR A 11 17.025 2.729 2.490 1.00 0.53 H new ATOM 0 HB THR A 11 16.140 5.414 1.324 1.00 0.71 H new ATOM 0 HG1 THR A 11 18.418 5.570 0.862 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.673 6.391 3.004 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.360 5.480 3.787 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.986 4.768 3.663 1.00 0.92 H new ATOM 191 N LEU A 12 13.878 3.482 2.408 1.00 0.33 N ATOM 192 CA LEU A 12 12.650 3.585 3.258 1.00 0.30 C ATOM 193 C LEU A 12 12.068 2.188 3.487 1.00 0.30 C ATOM 194 O LEU A 12 11.685 1.513 2.551 1.00 0.60 O ATOM 195 CB LEU A 12 11.608 4.446 2.528 1.00 0.35 C ATOM 196 CG LEU A 12 10.411 4.748 3.456 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.735 5.930 4.378 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.181 5.094 2.612 1.00 0.55 C ATOM 0 H LEU A 12 13.703 3.406 1.406 1.00 0.33 H new ATOM 0 HA LEU A 12 12.906 4.037 4.216 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.065 5.379 2.198 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.261 3.928 1.634 1.00 0.35 H new ATOM 0 HG LEU A 12 10.209 3.865 4.063 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.882 6.131 5.026 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.605 5.688 4.988 1.00 0.53 H new ATOM 0 HD13 LEU A 12 10.949 6.813 3.776 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.337 5.307 3.269 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.395 5.970 2.000 1.00 0.55 H new ATOM 0 HD23 LEU A 12 8.934 4.252 1.966 1.00 0.55 H new ATOM 210 N LYS A 13 11.978 1.751 4.721 1.00 0.20 N ATOM 211 CA LYS A 13 11.399 0.400 5.007 1.00 0.18 C ATOM 212 C LYS A 13 10.452 0.493 6.201 1.00 0.21 C ATOM 213 O LYS A 13 10.794 1.007 7.247 1.00 0.29 O ATOM 214 CB LYS A 13 12.519 -0.587 5.326 1.00 0.20 C ATOM 215 CG LYS A 13 13.351 -0.828 4.068 1.00 0.28 C ATOM 216 CD LYS A 13 14.473 -1.816 4.384 1.00 0.81 C ATOM 217 CE LYS A 13 15.304 -2.058 3.125 1.00 1.32 C ATOM 218 NZ LYS A 13 15.972 -0.788 2.724 1.00 2.02 N ATOM 0 H LYS A 13 12.281 2.273 5.543 1.00 0.20 H new ATOM 0 HA LYS A 13 10.851 0.053 4.131 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.150 -0.194 6.124 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.100 -1.527 5.685 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.720 -1.220 3.271 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.770 0.112 3.710 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.105 -1.423 5.181 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.054 -2.756 4.743 1.00 0.81 H new ATOM 0 HE2 LYS A 13 16.049 -2.831 3.310 1.00 1.32 H new ATOM 0 HE3 LYS A 13 14.666 -2.417 2.318 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.956 -0.985 2.451 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.466 -0.369 1.918 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 15.961 -0.123 3.523 1.00 2.02 H new ATOM 232 N GLY A 14 9.267 -0.010 6.048 1.00 0.19 N ATOM 233 CA GLY A 14 8.300 0.043 7.176 1.00 0.24 C ATOM 234 C GLY A 14 6.939 -0.474 6.723 1.00 0.20 C ATOM 235 O GLY A 14 6.785 -0.997 5.638 1.00 0.19 O ATOM 0 H GLY A 14 8.924 -0.454 5.196 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.667 -0.557 8.009 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.207 1.067 7.538 1.00 0.24 H new ATOM 239 N GLU A 15 5.946 -0.319 7.555 1.00 0.19 N ATOM 240 CA GLU A 15 4.578 -0.784 7.192 1.00 0.18 C ATOM 241 C GLU A 15 3.545 0.136 7.848 1.00 0.18 C ATOM 242 O GLU A 15 3.816 0.791 8.835 1.00 0.24 O ATOM 243 CB GLU A 15 4.374 -2.230 7.672 1.00 0.23 C ATOM 244 CG GLU A 15 4.539 -2.325 9.197 1.00 0.43 C ATOM 245 CD GLU A 15 5.994 -2.047 9.577 1.00 0.86 C ATOM 246 OE1 GLU A 15 6.869 -2.623 8.952 1.00 1.51 O ATOM 247 OE2 GLU A 15 6.209 -1.263 10.486 1.00 1.68 O ATOM 0 H GLU A 15 6.024 0.112 8.476 1.00 0.19 H new ATOM 0 HA GLU A 15 4.456 -0.754 6.109 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.381 -2.576 7.387 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.093 -2.886 7.182 1.00 0.23 H new ATOM 0 HG2 GLU A 15 3.881 -1.608 9.689 1.00 0.43 H new ATOM 0 HG3 GLU A 15 4.246 -3.316 9.543 1.00 0.43 H new ATOM 254 N THR A 16 2.363 0.182 7.308 1.00 0.16 N ATOM 255 CA THR A 16 1.299 1.050 7.890 1.00 0.17 C ATOM 256 C THR A 16 -0.066 0.456 7.547 1.00 0.16 C ATOM 257 O THR A 16 -0.164 -0.486 6.787 1.00 0.25 O ATOM 258 CB THR A 16 1.416 2.468 7.324 1.00 0.18 C ATOM 259 OG1 THR A 16 0.304 3.241 7.756 1.00 0.34 O ATOM 260 CG2 THR A 16 1.441 2.416 5.798 1.00 0.30 C ATOM 0 H THR A 16 2.083 -0.347 6.482 1.00 0.16 H new ATOM 0 HA THR A 16 1.413 1.099 8.973 1.00 0.17 H new ATOM 0 HB THR A 16 2.339 2.924 7.681 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.378 4.150 7.396 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.524 3.428 5.401 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.295 1.825 5.468 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.521 1.958 5.434 1.00 0.30 H new ATOM 268 N THR A 17 -1.121 0.984 8.113 1.00 0.15 N ATOM 269 CA THR A 17 -2.485 0.436 7.837 1.00 0.14 C ATOM 270 C THR A 17 -3.476 1.582 7.649 1.00 0.15 C ATOM 271 O THR A 17 -3.242 2.697 8.069 1.00 0.21 O ATOM 272 CB THR A 17 -2.925 -0.428 9.019 1.00 0.16 C ATOM 273 OG1 THR A 17 -2.978 0.372 10.193 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.922 -1.564 9.216 1.00 0.20 C ATOM 0 H THR A 17 -1.097 1.774 8.757 1.00 0.15 H new ATOM 0 HA THR A 17 -2.458 -0.165 6.928 1.00 0.14 H new ATOM 0 HB THR A 17 -3.912 -0.846 8.821 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.262 -0.179 10.952 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.233 -2.182 10.058 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.881 -2.174 8.314 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.935 -1.147 9.417 1.00 0.20 H new ATOM 282 N THR A 18 -4.585 1.310 7.021 1.00 0.13 N ATOM 283 CA THR A 18 -5.599 2.376 6.803 1.00 0.16 C ATOM 284 C THR A 18 -6.973 1.730 6.594 1.00 0.14 C ATOM 285 O THR A 18 -7.075 0.565 6.262 1.00 0.12 O ATOM 286 CB THR A 18 -5.209 3.208 5.565 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.872 4.461 5.620 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.608 2.481 4.273 1.00 0.18 C ATOM 0 H THR A 18 -4.833 0.393 6.649 1.00 0.13 H new ATOM 0 HA THR A 18 -5.641 3.032 7.672 1.00 0.16 H new ATOM 0 HB THR A 18 -4.128 3.351 5.565 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.627 4.996 4.836 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.323 3.086 3.412 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.098 1.519 4.225 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.686 2.321 4.264 1.00 0.18 H new ATOM 296 N GLU A 19 -8.026 2.483 6.769 1.00 0.17 N ATOM 297 CA GLU A 19 -9.401 1.931 6.566 1.00 0.19 C ATOM 298 C GLU A 19 -9.943 2.465 5.242 1.00 0.20 C ATOM 299 O GLU A 19 -9.784 3.626 4.922 1.00 0.28 O ATOM 300 CB GLU A 19 -10.313 2.388 7.707 1.00 0.27 C ATOM 301 CG GLU A 19 -9.799 1.822 9.032 1.00 1.13 C ATOM 302 CD GLU A 19 -9.921 0.297 9.021 1.00 1.66 C ATOM 303 OE1 GLU A 19 -10.812 -0.202 8.354 1.00 2.16 O ATOM 304 OE2 GLU A 19 -9.119 -0.346 9.677 1.00 2.22 O ATOM 0 H GLU A 19 -7.994 3.464 7.046 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.367 0.842 6.551 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.340 3.477 7.751 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.334 2.051 7.527 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -8.760 2.113 9.184 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -10.371 2.237 9.862 1.00 1.13 H new ATOM 311 N ALA A 20 -10.570 1.631 4.460 1.00 0.20 N ATOM 312 CA ALA A 20 -11.107 2.099 3.149 1.00 0.24 C ATOM 313 C ALA A 20 -12.385 1.325 2.816 1.00 0.28 C ATOM 314 O ALA A 20 -12.493 0.143 3.073 1.00 0.39 O ATOM 315 CB ALA A 20 -10.046 1.847 2.063 1.00 0.25 C ATOM 0 H ALA A 20 -10.734 0.647 4.670 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.339 3.163 3.197 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.425 2.185 1.098 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.137 2.396 2.308 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.823 0.781 2.012 1.00 0.25 H new ATOM 321 N VAL A 21 -13.352 1.988 2.245 1.00 0.27 N ATOM 322 CA VAL A 21 -14.624 1.300 1.893 1.00 0.33 C ATOM 323 C VAL A 21 -14.332 0.169 0.909 1.00 0.29 C ATOM 324 O VAL A 21 -15.013 -0.835 0.879 1.00 0.38 O ATOM 325 CB VAL A 21 -15.575 2.304 1.239 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.803 3.490 2.182 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.962 2.806 -0.072 1.00 0.55 C ATOM 0 H VAL A 21 -13.315 2.979 2.007 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.082 0.892 2.794 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.529 1.817 1.035 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.481 4.203 1.713 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.240 3.134 3.115 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.851 3.978 2.390 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.638 3.522 -0.539 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.008 3.290 0.135 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.803 1.964 -0.745 1.00 0.55 H new ATOM 337 N ASP A 22 -13.326 0.331 0.093 1.00 0.23 N ATOM 338 CA ASP A 22 -12.997 -0.731 -0.900 1.00 0.24 C ATOM 339 C ASP A 22 -11.530 -0.609 -1.313 1.00 0.20 C ATOM 340 O ASP A 22 -10.837 0.310 -0.923 1.00 0.26 O ATOM 341 CB ASP A 22 -13.887 -0.564 -2.132 1.00 0.27 C ATOM 342 CG ASP A 22 -13.612 0.795 -2.778 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.941 1.600 -2.153 1.00 0.98 O ATOM 344 OD2 ASP A 22 -14.075 1.008 -3.886 1.00 1.16 O ATOM 0 H ASP A 22 -12.719 1.151 0.071 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.167 -1.711 -0.454 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.692 -1.364 -2.846 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.937 -0.638 -1.848 1.00 0.27 H new ATOM 349 N ALA A 23 -11.051 -1.536 -2.093 1.00 0.19 N ATOM 350 CA ALA A 23 -9.629 -1.487 -2.525 1.00 0.18 C ATOM 351 C ALA A 23 -9.405 -0.298 -3.460 1.00 0.19 C ATOM 352 O ALA A 23 -8.372 0.341 -3.423 1.00 0.26 O ATOM 353 CB ALA A 23 -9.274 -2.783 -3.257 1.00 0.23 C ATOM 0 H ALA A 23 -11.585 -2.328 -2.451 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.994 -1.375 -1.646 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.232 -2.748 -3.574 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.421 -3.631 -2.588 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.916 -2.895 -4.131 1.00 0.23 H new ATOM 359 N ALA A 24 -10.353 0.008 -4.308 1.00 0.22 N ATOM 360 CA ALA A 24 -10.172 1.152 -5.245 1.00 0.24 C ATOM 361 C ALA A 24 -9.823 2.415 -4.456 1.00 0.22 C ATOM 362 O ALA A 24 -9.028 3.221 -4.896 1.00 0.27 O ATOM 363 CB ALA A 24 -11.460 1.381 -6.038 1.00 0.29 C ATOM 0 H ALA A 24 -11.242 -0.485 -4.391 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.361 0.923 -5.936 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.322 2.219 -6.722 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.701 0.483 -6.608 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.276 1.604 -5.350 1.00 0.29 H new ATOM 369 N THR A 25 -10.385 2.598 -3.283 1.00 0.20 N ATOM 370 CA THR A 25 -10.069 3.794 -2.454 1.00 0.21 C ATOM 371 C THR A 25 -8.650 3.674 -1.901 1.00 0.17 C ATOM 372 O THR A 25 -7.919 4.641 -1.813 1.00 0.23 O ATOM 373 CB THR A 25 -11.075 3.903 -1.306 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.388 3.991 -1.841 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.783 5.155 -0.477 1.00 0.36 C ATOM 0 H THR A 25 -11.058 1.957 -2.864 1.00 0.20 H new ATOM 0 HA THR A 25 -10.135 4.691 -3.069 1.00 0.21 H new ATOM 0 HB THR A 25 -10.992 3.022 -0.669 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.651 3.121 -2.207 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.502 5.227 0.339 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.775 5.093 -0.067 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.863 6.038 -1.111 1.00 0.36 H new ATOM 383 N ALA A 26 -8.256 2.484 -1.524 1.00 0.12 N ATOM 384 CA ALA A 26 -6.889 2.283 -0.969 1.00 0.12 C ATOM 385 C ALA A 26 -5.870 2.711 -2.023 1.00 0.13 C ATOM 386 O ALA A 26 -4.861 3.317 -1.722 1.00 0.18 O ATOM 387 CB ALA A 26 -6.705 0.800 -0.624 1.00 0.12 C ATOM 0 H ALA A 26 -8.827 1.641 -1.578 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.748 2.877 -0.066 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.706 0.642 -0.217 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.449 0.503 0.115 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.828 0.199 -1.525 1.00 0.12 H new ATOM 393 N GLU A 27 -6.131 2.395 -3.247 1.00 0.13 N ATOM 394 CA GLU A 27 -5.163 2.785 -4.305 1.00 0.17 C ATOM 395 C GLU A 27 -4.995 4.305 -4.301 1.00 0.18 C ATOM 396 O GLU A 27 -3.904 4.816 -4.416 1.00 0.27 O ATOM 397 CB GLU A 27 -5.684 2.328 -5.668 1.00 0.21 C ATOM 398 CG GLU A 27 -5.615 0.802 -5.751 1.00 0.30 C ATOM 399 CD GLU A 27 -6.136 0.337 -7.112 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.681 1.159 -7.828 1.00 1.06 O ATOM 401 OE2 GLU A 27 -5.979 -0.835 -7.414 1.00 1.03 O ATOM 0 H GLU A 27 -6.959 1.891 -3.565 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.200 2.313 -4.112 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.711 2.665 -5.809 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.090 2.774 -6.465 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.588 0.466 -5.610 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.208 0.357 -4.952 1.00 0.30 H new ATOM 408 N LYS A 28 -6.059 5.039 -4.166 1.00 0.17 N ATOM 409 CA LYS A 28 -5.938 6.523 -4.155 1.00 0.21 C ATOM 410 C LYS A 28 -5.188 6.990 -2.902 1.00 0.19 C ATOM 411 O LYS A 28 -4.349 7.866 -2.957 1.00 0.23 O ATOM 412 CB LYS A 28 -7.342 7.132 -4.157 1.00 0.28 C ATOM 413 CG LYS A 28 -8.005 6.894 -5.517 1.00 1.25 C ATOM 414 CD LYS A 28 -9.516 7.120 -5.401 1.00 1.32 C ATOM 415 CE LYS A 28 -9.791 8.490 -4.775 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.210 8.871 -5.021 1.00 2.67 N ATOM 0 H LYS A 28 -7.008 4.678 -4.063 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.383 6.844 -5.036 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.944 6.686 -3.365 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.286 8.201 -3.951 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.583 7.569 -6.261 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.804 5.878 -5.857 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.978 7.061 -6.386 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.964 6.335 -4.792 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.592 8.459 -3.704 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.123 9.238 -5.202 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.398 9.801 -4.596 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.385 8.916 -6.045 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.839 8.162 -4.593 1.00 2.67 H new ATOM 430 N VAL A 29 -5.510 6.433 -1.769 1.00 0.18 N ATOM 431 CA VAL A 29 -4.850 6.865 -0.502 1.00 0.18 C ATOM 432 C VAL A 29 -3.376 6.429 -0.447 1.00 0.15 C ATOM 433 O VAL A 29 -2.498 7.228 -0.191 1.00 0.18 O ATOM 434 CB VAL A 29 -5.613 6.245 0.677 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.849 6.469 1.984 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.998 6.891 0.780 1.00 0.23 C ATOM 0 H VAL A 29 -6.205 5.694 -1.663 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.871 7.954 -0.452 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.714 5.173 0.508 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.403 6.024 2.810 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.865 6.005 1.915 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.734 7.539 2.159 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.543 6.453 1.616 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.888 7.964 0.940 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.550 6.717 -0.143 1.00 0.23 H new ATOM 446 N PHE A 30 -3.099 5.170 -0.645 1.00 0.10 N ATOM 447 CA PHE A 30 -1.681 4.696 -0.557 1.00 0.09 C ATOM 448 C PHE A 30 -0.814 5.277 -1.679 1.00 0.10 C ATOM 449 O PHE A 30 0.329 5.627 -1.460 1.00 0.15 O ATOM 450 CB PHE A 30 -1.631 3.163 -0.619 1.00 0.10 C ATOM 451 CG PHE A 30 -2.066 2.572 0.709 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.315 2.819 1.868 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.210 1.769 0.779 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.711 2.263 3.090 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.605 1.215 2.003 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.853 1.463 3.158 1.00 0.10 C ATOM 0 H PHE A 30 -3.786 4.449 -0.863 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.282 5.043 0.396 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.281 2.802 -1.416 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.620 2.834 -0.858 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.431 3.438 1.817 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.789 1.576 -0.112 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.132 2.453 3.982 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.489 0.597 2.056 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.157 1.035 4.102 1.00 0.10 H new ATOM 466 N LYS A 31 -1.319 5.369 -2.875 1.00 0.10 N ATOM 467 CA LYS A 31 -0.477 5.912 -3.979 1.00 0.12 C ATOM 468 C LYS A 31 -0.088 7.361 -3.682 1.00 0.13 C ATOM 469 O LYS A 31 1.032 7.767 -3.923 1.00 0.16 O ATOM 470 CB LYS A 31 -1.253 5.835 -5.293 1.00 0.13 C ATOM 471 CG LYS A 31 -1.390 4.370 -5.717 1.00 0.21 C ATOM 472 CD LYS A 31 -2.167 4.292 -7.033 1.00 0.67 C ATOM 473 CE LYS A 31 -2.310 2.831 -7.465 1.00 1.32 C ATOM 474 NZ LYS A 31 -3.391 2.721 -8.483 1.00 2.07 N ATOM 0 H LYS A 31 -2.266 5.096 -3.137 1.00 0.10 H new ATOM 0 HA LYS A 31 0.434 5.319 -4.062 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.239 6.284 -5.173 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.736 6.402 -6.067 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.404 3.921 -5.837 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.907 3.803 -4.943 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -3.152 4.743 -6.912 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -1.649 4.860 -7.806 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -1.368 2.468 -7.877 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -2.542 2.206 -6.603 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.894 1.820 -8.359 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -4.059 3.510 -8.367 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -2.976 2.757 -9.436 1.00 2.07 H new ATOM 488 N GLN A 32 -0.988 8.148 -3.155 1.00 0.13 N ATOM 489 CA GLN A 32 -0.629 9.561 -2.846 1.00 0.16 C ATOM 490 C GLN A 32 0.351 9.572 -1.672 1.00 0.16 C ATOM 491 O GLN A 32 1.310 10.317 -1.654 1.00 0.19 O ATOM 492 CB GLN A 32 -1.888 10.353 -2.482 1.00 0.19 C ATOM 493 CG GLN A 32 -1.510 11.805 -2.168 1.00 0.28 C ATOM 494 CD GLN A 32 -2.771 12.609 -1.850 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.874 12.135 -2.044 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.655 13.817 -1.372 1.00 1.77 N ATOM 0 H GLN A 32 -1.945 7.877 -2.928 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.168 10.024 -3.718 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.600 10.322 -3.307 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.378 9.900 -1.620 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.824 11.837 -1.322 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.990 12.247 -3.018 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.730 14.214 -1.209 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.489 14.364 -1.161 1.00 1.77 H new ATOM 505 N TYR A 33 0.120 8.738 -0.693 1.00 0.14 N ATOM 506 CA TYR A 33 1.039 8.687 0.477 1.00 0.15 C ATOM 507 C TYR A 33 2.436 8.320 -0.006 1.00 0.16 C ATOM 508 O TYR A 33 3.420 8.916 0.385 1.00 0.19 O ATOM 509 CB TYR A 33 0.543 7.634 1.470 1.00 0.17 C ATOM 510 CG TYR A 33 1.485 7.564 2.648 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.276 8.378 3.768 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.573 6.682 2.618 1.00 0.22 C ATOM 513 CE1 TYR A 33 2.153 8.308 4.858 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.449 6.613 3.708 1.00 0.25 C ATOM 515 CZ TYR A 33 3.240 7.426 4.827 1.00 0.26 C ATOM 516 OH TYR A 33 4.104 7.358 5.901 1.00 0.30 O ATOM 0 H TYR A 33 -0.667 8.090 -0.655 1.00 0.14 H new ATOM 0 HA TYR A 33 1.065 9.659 0.970 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.462 7.885 1.810 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.481 6.661 0.983 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.439 9.060 3.791 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.736 6.055 1.754 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.991 8.935 5.723 1.00 0.24 H new ATOM 0 HE2 TYR A 33 4.287 5.932 3.685 1.00 0.25 H new ATOM 0 HH TYR A 33 4.803 6.696 5.717 1.00 0.30 H new ATOM 526 N ALA A 34 2.529 7.351 -0.869 1.00 0.15 N ATOM 527 CA ALA A 34 3.859 6.953 -1.399 1.00 0.18 C ATOM 528 C ALA A 34 4.463 8.132 -2.161 1.00 0.20 C ATOM 529 O ALA A 34 5.628 8.447 -2.020 1.00 0.25 O ATOM 530 CB ALA A 34 3.682 5.764 -2.342 1.00 0.20 C ATOM 0 H ALA A 34 1.740 6.816 -1.231 1.00 0.15 H new ATOM 0 HA ALA A 34 4.522 6.672 -0.581 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.653 5.465 -2.736 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.239 4.930 -1.797 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.028 6.048 -3.166 1.00 0.20 H new ATOM 536 N ASN A 35 3.674 8.787 -2.971 1.00 0.20 N ATOM 537 CA ASN A 35 4.196 9.944 -3.745 1.00 0.25 C ATOM 538 C ASN A 35 4.701 11.005 -2.766 1.00 0.26 C ATOM 539 O ASN A 35 5.760 11.574 -2.944 1.00 0.33 O ATOM 540 CB ASN A 35 3.075 10.528 -4.607 1.00 0.29 C ATOM 541 CG ASN A 35 3.626 11.680 -5.449 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.577 12.824 -5.043 1.00 1.11 O ATOM 543 ND2 ASN A 35 4.149 11.423 -6.616 1.00 1.23 N ATOM 0 H ASN A 35 2.690 8.568 -3.128 1.00 0.20 H new ATOM 0 HA ASN A 35 5.012 9.622 -4.392 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.660 9.756 -5.255 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.262 10.883 -3.974 1.00 0.29 H new ATOM 0 HD21 ASN A 35 4.517 12.183 -7.188 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.190 10.462 -6.956 1.00 1.23 H new ATOM 550 N ASP A 36 3.951 11.271 -1.730 1.00 0.26 N ATOM 551 CA ASP A 36 4.387 12.292 -0.737 1.00 0.30 C ATOM 552 C ASP A 36 5.696 11.842 -0.090 1.00 0.32 C ATOM 553 O ASP A 36 6.465 12.648 0.396 1.00 0.45 O ATOM 554 CB ASP A 36 3.315 12.455 0.341 1.00 0.38 C ATOM 555 CG ASP A 36 2.101 13.178 -0.246 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.241 13.760 -1.309 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.054 13.137 0.376 1.00 1.29 O ATOM 0 H ASP A 36 3.056 10.825 -1.530 1.00 0.26 H new ATOM 0 HA ASP A 36 4.537 13.246 -1.242 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.019 11.478 0.724 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.715 13.020 1.183 1.00 0.38 H new ATOM 562 N ASN A 37 5.963 10.560 -0.083 1.00 0.33 N ATOM 563 CA ASN A 37 7.228 10.053 0.528 1.00 0.40 C ATOM 564 C ASN A 37 8.251 9.802 -0.579 1.00 0.42 C ATOM 565 O ASN A 37 9.296 9.225 -0.350 1.00 0.59 O ATOM 566 CB ASN A 37 6.955 8.738 1.263 1.00 0.43 C ATOM 567 CG ASN A 37 6.163 9.015 2.541 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.947 10.155 2.902 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.730 8.012 3.255 1.00 0.59 N ATOM 0 H ASN A 37 5.356 9.841 -0.476 1.00 0.33 H new ATOM 0 HA ASN A 37 7.612 10.791 1.233 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.397 8.059 0.618 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.896 8.245 1.507 1.00 0.43 H new ATOM 0 HD21 ASN A 37 5.211 8.185 4.116 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.911 7.055 2.952 1.00 0.59 H new ATOM 576 N GLY A 38 7.965 10.230 -1.781 1.00 0.32 N ATOM 577 CA GLY A 38 8.927 10.014 -2.896 1.00 0.38 C ATOM 578 C GLY A 38 9.126 8.516 -3.115 1.00 0.39 C ATOM 579 O GLY A 38 10.215 8.067 -3.416 1.00 0.72 O ATOM 0 H GLY A 38 7.107 10.719 -2.036 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.553 10.479 -3.808 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.881 10.488 -2.664 1.00 0.38 H new ATOM 583 N VAL A 39 8.083 7.733 -2.964 1.00 0.24 N ATOM 584 CA VAL A 39 8.196 6.253 -3.157 1.00 0.22 C ATOM 585 C VAL A 39 7.428 5.831 -4.414 1.00 0.25 C ATOM 586 O VAL A 39 6.252 6.101 -4.556 1.00 0.40 O ATOM 587 CB VAL A 39 7.595 5.545 -1.941 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.674 4.029 -2.137 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.383 5.938 -0.687 1.00 0.32 C ATOM 0 H VAL A 39 7.150 8.060 -2.713 1.00 0.24 H new ATOM 0 HA VAL A 39 9.246 5.982 -3.269 1.00 0.22 H new ATOM 0 HB VAL A 39 6.552 5.840 -1.827 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.245 3.527 -1.270 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.117 3.748 -3.031 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.716 3.731 -2.250 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.958 5.436 0.182 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.425 5.641 -0.804 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.327 7.017 -0.546 1.00 0.32 H new ATOM 599 N ASP A 40 8.087 5.144 -5.312 1.00 0.27 N ATOM 600 CA ASP A 40 7.419 4.654 -6.562 1.00 0.29 C ATOM 601 C ASP A 40 7.311 3.131 -6.483 1.00 0.26 C ATOM 602 O ASP A 40 6.449 2.594 -5.826 1.00 0.36 O ATOM 603 CB ASP A 40 8.253 5.049 -7.783 1.00 0.39 C ATOM 604 CG ASP A 40 8.131 6.556 -8.017 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.181 7.137 -7.521 1.00 1.33 O ATOM 606 OD2 ASP A 40 8.990 7.102 -8.689 1.00 1.21 O ATOM 0 H ASP A 40 9.074 4.897 -5.233 1.00 0.27 H new ATOM 0 HA ASP A 40 6.428 5.097 -6.656 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.297 4.778 -7.627 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.910 4.504 -8.663 1.00 0.39 H new ATOM 611 N GLY A 41 8.216 2.439 -7.117 1.00 0.20 N ATOM 612 CA GLY A 41 8.236 0.953 -7.060 1.00 0.22 C ATOM 613 C GLY A 41 7.065 0.337 -7.815 1.00 0.18 C ATOM 614 O GLY A 41 6.089 0.986 -8.132 1.00 0.26 O ATOM 0 H GLY A 41 8.957 2.851 -7.684 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.172 0.587 -7.481 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.207 0.630 -6.019 1.00 0.22 H new ATOM 618 N GLU A 42 7.162 -0.936 -8.072 1.00 0.13 N ATOM 619 CA GLU A 42 6.065 -1.647 -8.771 1.00 0.15 C ATOM 620 C GLU A 42 4.946 -1.862 -7.761 1.00 0.14 C ATOM 621 O GLU A 42 5.196 -2.236 -6.635 1.00 0.18 O ATOM 622 CB GLU A 42 6.576 -3.000 -9.265 1.00 0.21 C ATOM 623 CG GLU A 42 7.680 -2.783 -10.301 1.00 0.31 C ATOM 624 CD GLU A 42 8.218 -4.138 -10.764 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.680 -4.672 -11.719 1.00 2.07 O ATOM 626 OE2 GLU A 42 9.158 -4.620 -10.152 1.00 1.98 O ATOM 0 H GLU A 42 7.963 -1.517 -7.824 1.00 0.13 H new ATOM 0 HA GLU A 42 5.708 -1.072 -9.625 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.958 -3.584 -8.428 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.758 -3.571 -9.704 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.290 -2.224 -11.152 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.485 -2.188 -9.871 1.00 0.31 H new ATOM 633 N TRP A 43 3.719 -1.619 -8.132 1.00 0.13 N ATOM 634 CA TRP A 43 2.594 -1.795 -7.168 1.00 0.11 C ATOM 635 C TRP A 43 1.921 -3.145 -7.377 1.00 0.11 C ATOM 636 O TRP A 43 1.608 -3.534 -8.484 1.00 0.13 O ATOM 637 CB TRP A 43 1.579 -0.673 -7.388 1.00 0.12 C ATOM 638 CG TRP A 43 2.148 0.601 -6.855 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.015 1.403 -7.513 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.918 1.217 -5.559 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.328 2.478 -6.700 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.673 2.407 -5.486 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.130 0.860 -4.454 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.649 3.215 -4.351 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.101 1.670 -3.309 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.859 2.846 -3.257 1.00 0.12 C ATOM 0 H TRP A 43 3.446 -1.305 -9.063 1.00 0.13 H new ATOM 0 HA TRP A 43 2.980 -1.757 -6.149 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.353 -0.571 -8.449 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.641 -0.908 -6.884 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.399 1.233 -8.508 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.964 3.230 -6.965 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.542 -0.045 -4.485 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.237 4.120 -4.316 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.491 1.385 -2.464 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.834 3.467 -2.374 1.00 0.12 H new ATOM 657 N THR A 44 1.683 -3.852 -6.304 1.00 0.10 N ATOM 658 CA THR A 44 1.010 -5.183 -6.392 1.00 0.10 C ATOM 659 C THR A 44 -0.092 -5.227 -5.333 1.00 0.11 C ATOM 660 O THR A 44 0.017 -4.606 -4.294 1.00 0.22 O ATOM 661 CB THR A 44 2.031 -6.291 -6.118 1.00 0.12 C ATOM 662 OG1 THR A 44 2.435 -6.234 -4.759 1.00 0.22 O ATOM 663 CG2 THR A 44 3.251 -6.101 -7.022 1.00 0.22 C ATOM 0 H THR A 44 1.929 -3.561 -5.358 1.00 0.10 H new ATOM 0 HA THR A 44 0.587 -5.331 -7.385 1.00 0.10 H new ATOM 0 HB THR A 44 1.577 -7.261 -6.323 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.770 -5.336 -4.555 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.976 -6.891 -6.825 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.941 -6.145 -8.066 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.706 -5.132 -6.820 1.00 0.22 H new ATOM 671 N TYR A 45 -1.162 -5.932 -5.598 1.00 0.09 N ATOM 672 CA TYR A 45 -2.296 -5.998 -4.622 1.00 0.09 C ATOM 673 C TYR A 45 -2.747 -7.450 -4.438 1.00 0.10 C ATOM 674 O TYR A 45 -2.953 -8.174 -5.393 1.00 0.10 O ATOM 675 CB TYR A 45 -3.453 -5.154 -5.175 1.00 0.10 C ATOM 676 CG TYR A 45 -4.710 -5.389 -4.367 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.822 -4.865 -3.073 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.764 -6.129 -4.916 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.988 -5.082 -2.330 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.929 -6.347 -4.173 1.00 0.11 C ATOM 681 CZ TYR A 45 -7.041 -5.823 -2.882 1.00 0.11 C ATOM 682 OH TYR A 45 -8.192 -6.037 -2.150 1.00 0.12 O ATOM 0 H TYR A 45 -1.301 -6.469 -6.454 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.980 -5.613 -3.653 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.187 -4.097 -5.146 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.631 -5.410 -6.219 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -4.009 -4.294 -2.649 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.678 -6.532 -5.914 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -6.076 -4.679 -1.332 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.741 -6.920 -4.596 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.822 -6.568 -2.680 1.00 0.12 H new ATOM 692 N ASP A 46 -2.910 -7.870 -3.205 1.00 0.10 N ATOM 693 CA ASP A 46 -3.359 -9.269 -2.917 1.00 0.12 C ATOM 694 C ASP A 46 -4.755 -9.219 -2.290 1.00 0.13 C ATOM 695 O ASP A 46 -4.928 -8.781 -1.170 1.00 0.19 O ATOM 696 CB ASP A 46 -2.378 -9.924 -1.941 1.00 0.13 C ATOM 697 CG ASP A 46 -2.797 -11.373 -1.680 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.960 -11.679 -1.884 1.00 0.24 O ATOM 699 OD2 ASP A 46 -1.945 -12.152 -1.286 1.00 0.21 O ATOM 0 H ASP A 46 -2.749 -7.296 -2.377 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.390 -9.850 -3.838 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.369 -9.896 -2.352 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.357 -9.367 -1.004 1.00 0.13 H new ATOM 704 N ASP A 47 -5.751 -9.656 -3.009 1.00 0.17 N ATOM 705 CA ASP A 47 -7.142 -9.629 -2.474 1.00 0.20 C ATOM 706 C ASP A 47 -7.298 -10.631 -1.325 1.00 0.22 C ATOM 707 O ASP A 47 -8.106 -10.446 -0.438 1.00 0.31 O ATOM 708 CB ASP A 47 -8.120 -9.990 -3.593 1.00 0.26 C ATOM 709 CG ASP A 47 -9.547 -9.663 -3.148 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.729 -9.367 -1.978 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.434 -9.717 -3.984 1.00 1.14 O ATOM 0 H ASP A 47 -5.661 -10.034 -3.952 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.354 -8.628 -2.098 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.874 -9.435 -4.499 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.037 -11.049 -3.835 1.00 0.26 H new ATOM 716 N ALA A 48 -6.548 -11.701 -1.339 1.00 0.21 N ATOM 717 CA ALA A 48 -6.680 -12.715 -0.251 1.00 0.23 C ATOM 718 C ALA A 48 -6.219 -12.125 1.084 1.00 0.22 C ATOM 719 O ALA A 48 -6.815 -12.368 2.115 1.00 0.30 O ATOM 720 CB ALA A 48 -5.824 -13.939 -0.585 1.00 0.29 C ATOM 0 H ALA A 48 -5.852 -11.917 -2.053 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.727 -13.007 -0.169 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.921 -14.679 0.210 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.160 -14.372 -1.527 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.780 -13.639 -0.676 1.00 0.29 H new ATOM 726 N THR A 49 -5.161 -11.356 1.074 1.00 0.19 N ATOM 727 CA THR A 49 -4.650 -10.753 2.346 1.00 0.21 C ATOM 728 C THR A 49 -5.012 -9.268 2.395 1.00 0.18 C ATOM 729 O THR A 49 -4.693 -8.577 3.343 1.00 0.20 O ATOM 730 CB THR A 49 -3.125 -10.898 2.395 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.549 -10.195 1.304 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.741 -12.378 2.309 1.00 0.42 C ATOM 0 H THR A 49 -4.626 -11.118 0.239 1.00 0.19 H new ATOM 0 HA THR A 49 -5.101 -11.266 3.196 1.00 0.21 H new ATOM 0 HB THR A 49 -2.754 -10.485 3.333 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.574 -10.286 1.335 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.656 -12.475 2.344 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.181 -12.917 3.148 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.112 -12.797 1.374 1.00 0.42 H new ATOM 740 N LYS A 50 -5.671 -8.763 1.385 1.00 0.15 N ATOM 741 CA LYS A 50 -6.040 -7.317 1.396 1.00 0.14 C ATOM 742 C LYS A 50 -4.791 -6.502 1.729 1.00 0.13 C ATOM 743 O LYS A 50 -4.830 -5.568 2.503 1.00 0.16 O ATOM 744 CB LYS A 50 -7.121 -7.068 2.446 1.00 0.18 C ATOM 745 CG LYS A 50 -8.383 -7.840 2.058 1.00 0.29 C ATOM 746 CD LYS A 50 -9.475 -7.599 3.101 1.00 0.81 C ATOM 747 CE LYS A 50 -10.733 -8.373 2.709 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.776 -8.184 3.756 1.00 2.16 N ATOM 0 H LYS A 50 -5.967 -9.284 0.560 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.427 -7.021 0.421 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.772 -7.387 3.428 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.339 -6.002 2.516 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.729 -7.521 1.075 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.162 -8.905 1.988 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.130 -7.918 4.085 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.697 -6.534 3.171 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.102 -8.024 1.745 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.502 -9.432 2.597 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.462 -8.964 3.707 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.328 -8.176 4.695 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -12.266 -7.281 3.598 1.00 2.16 H new ATOM 762 N THR A 51 -3.678 -6.890 1.165 1.00 0.11 N ATOM 763 CA THR A 51 -2.386 -6.192 1.452 1.00 0.11 C ATOM 764 C THR A 51 -1.788 -5.615 0.172 1.00 0.09 C ATOM 765 O THR A 51 -1.639 -6.295 -0.824 1.00 0.09 O ATOM 766 CB THR A 51 -1.400 -7.203 2.047 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.927 -7.720 3.261 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.051 -6.527 2.312 1.00 0.23 C ATOM 0 H THR A 51 -3.606 -7.669 0.510 1.00 0.11 H new ATOM 0 HA THR A 51 -2.573 -5.377 2.151 1.00 0.11 H new ATOM 0 HB THR A 51 -1.252 -8.019 1.340 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.880 -7.919 3.146 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.643 -7.253 2.735 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.353 -6.141 1.376 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.188 -5.705 3.014 1.00 0.23 H new ATOM 776 N PHE A 52 -1.403 -4.367 0.213 1.00 0.07 N ATOM 777 CA PHE A 52 -0.761 -3.728 -0.972 1.00 0.07 C ATOM 778 C PHE A 52 0.747 -3.772 -0.739 1.00 0.07 C ATOM 779 O PHE A 52 1.201 -3.545 0.362 1.00 0.09 O ATOM 780 CB PHE A 52 -1.187 -2.255 -1.076 1.00 0.07 C ATOM 781 CG PHE A 52 -2.584 -2.121 -1.636 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.769 -2.008 -3.018 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.687 -2.070 -0.774 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.056 -1.842 -3.541 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.976 -1.910 -1.299 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.161 -1.795 -2.682 1.00 0.09 C ATOM 0 H PHE A 52 -1.507 -3.758 1.025 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.052 -4.248 -1.885 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.143 -1.792 -0.090 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.485 -1.716 -1.713 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.918 -2.049 -3.682 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.544 -2.154 0.293 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.197 -1.750 -4.608 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.828 -1.875 -0.636 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.155 -1.670 -3.086 1.00 0.09 H new ATOM 796 N THR A 53 1.537 -4.061 -1.741 1.00 0.07 N ATOM 797 CA THR A 53 3.019 -4.110 -1.545 1.00 0.08 C ATOM 798 C THR A 53 3.691 -3.313 -2.661 1.00 0.09 C ATOM 799 O THR A 53 3.387 -3.484 -3.825 1.00 0.13 O ATOM 800 CB THR A 53 3.485 -5.568 -1.600 1.00 0.10 C ATOM 801 OG1 THR A 53 2.868 -6.300 -0.550 1.00 0.14 O ATOM 802 CG2 THR A 53 5.004 -5.628 -1.443 1.00 0.12 C ATOM 0 H THR A 53 1.220 -4.266 -2.689 1.00 0.07 H new ATOM 0 HA THR A 53 3.285 -3.682 -0.578 1.00 0.08 H new ATOM 0 HB THR A 53 3.206 -6.003 -2.560 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.164 -7.234 -0.584 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.333 -6.666 -1.482 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.476 -5.067 -2.250 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.288 -5.193 -0.485 1.00 0.12 H new ATOM 810 N VAL A 54 4.610 -2.451 -2.307 1.00 0.09 N ATOM 811 CA VAL A 54 5.334 -1.636 -3.335 1.00 0.10 C ATOM 812 C VAL A 54 6.835 -1.922 -3.197 1.00 0.11 C ATOM 813 O VAL A 54 7.384 -1.852 -2.115 1.00 0.11 O ATOM 814 CB VAL A 54 5.028 -0.138 -3.111 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.909 0.447 -2.000 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.267 0.641 -4.409 1.00 0.12 C ATOM 0 H VAL A 54 4.893 -2.274 -1.343 1.00 0.09 H new ATOM 0 HA VAL A 54 5.009 -1.897 -4.342 1.00 0.10 H new ATOM 0 HB VAL A 54 3.984 -0.048 -2.810 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.671 1.502 -1.865 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.724 -0.089 -1.069 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.959 0.344 -2.276 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.050 1.696 -4.245 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.307 0.528 -4.715 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.614 0.253 -5.191 1.00 0.12 H new ATOM 826 N THR A 55 7.496 -2.263 -4.278 1.00 0.12 N ATOM 827 CA THR A 55 8.963 -2.578 -4.207 1.00 0.14 C ATOM 828 C THR A 55 9.762 -1.652 -5.125 1.00 0.14 C ATOM 829 O THR A 55 9.471 -1.514 -6.297 1.00 0.18 O ATOM 830 CB THR A 55 9.176 -4.027 -4.650 1.00 0.18 C ATOM 831 OG1 THR A 55 8.453 -4.892 -3.785 1.00 0.29 O ATOM 832 CG2 THR A 55 10.666 -4.367 -4.589 1.00 0.21 C ATOM 0 H THR A 55 7.084 -2.337 -5.208 1.00 0.12 H new ATOM 0 HA THR A 55 9.307 -2.434 -3.183 1.00 0.14 H new ATOM 0 HB THR A 55 8.820 -4.153 -5.673 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.585 -5.821 -4.066 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.817 -5.399 -4.905 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.219 -3.701 -5.251 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.026 -4.244 -3.568 1.00 0.21 H new ATOM 840 N GLU A 56 10.781 -1.021 -4.596 1.00 0.13 N ATOM 841 CA GLU A 56 11.620 -0.108 -5.426 1.00 0.15 C ATOM 842 C GLU A 56 12.753 -0.908 -6.069 1.00 0.18 C ATOM 843 O GLU A 56 13.556 -0.308 -6.763 1.00 1.12 O ATOM 844 CB GLU A 56 12.210 0.989 -4.539 1.00 0.18 C ATOM 845 CG GLU A 56 11.095 1.935 -4.090 1.00 0.22 C ATOM 846 CD GLU A 56 11.684 3.034 -3.203 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.841 2.912 -2.832 1.00 1.84 O ATOM 848 OE2 GLU A 56 10.969 3.979 -2.911 1.00 1.95 O ATOM 849 OXT GLU A 56 12.798 -2.109 -5.856 1.00 1.10 O ATOM 0 H GLU A 56 11.067 -1.101 -3.620 1.00 0.13 H new ATOM 0 HA GLU A 56 11.006 0.346 -6.204 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.698 0.546 -3.671 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.973 1.543 -5.086 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.607 2.377 -4.959 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.332 1.381 -3.543 1.00 0.22 H new TER 856 GLU A 56