USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=19 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= -0.475 USER MOD Set 1.2: A 51 THR OG1 : rot 54:sc= 0.604 USER MOD Single : A 2 THR OG1 : rot 40:sc= 0.206 USER MOD Single : A 3 TYR OH : rot 150:sc= -1.95 USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= 0.0194 (180deg=-1.5) USER MOD Single : A 8 ASN : amide:sc= -0.0422 K(o=-0.042,f=-1.5!) USER MOD Single : A 10 LYS NZ :NH3+ -120:sc= -1.14 (180deg=-3.39!) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00512 USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.769 (180deg=-1.43) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.18 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 63:sc= 1.03 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0369) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.225 K(o=-0.22,f=-1.7!) USER MOD Single : A 37 ASN : amide:sc= -1.92! C(o=-1.9!,f=-3!) USER MOD Single : A 44 THR OG1 : rot -52:sc= -0.125 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -140:sc= 1.19 (180deg=1.04) 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 -9.863 -3.339 6.479 1.00 0.23 N ATOM 21 CA THR A 2 -8.537 -2.702 6.739 1.00 0.19 C ATOM 22 C THR A 2 -7.522 -3.175 5.695 1.00 0.15 C ATOM 23 O THR A 2 -7.419 -4.351 5.406 1.00 0.20 O ATOM 24 CB THR A 2 -8.052 -3.102 8.139 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.068 -2.812 9.088 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.782 -2.321 8.498 1.00 0.23 C ATOM 0 HA THR A 2 -8.636 -1.618 6.678 1.00 0.19 H new ATOM 0 HB THR A 2 -7.829 -4.169 8.150 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.943 -3.043 8.711 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.445 -2.612 9.493 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.001 -2.543 7.771 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.996 -1.252 8.485 1.00 0.23 H new ATOM 34 N TYR A 3 -6.753 -2.264 5.148 1.00 0.10 N ATOM 35 CA TYR A 3 -5.711 -2.639 4.139 1.00 0.08 C ATOM 36 C TYR A 3 -4.341 -2.400 4.757 1.00 0.09 C ATOM 37 O TYR A 3 -4.154 -1.469 5.515 1.00 0.18 O ATOM 38 CB TYR A 3 -5.831 -1.764 2.891 1.00 0.08 C ATOM 39 CG TYR A 3 -7.083 -2.112 2.129 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.067 -3.148 1.188 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.256 -1.390 2.355 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.229 -3.462 0.475 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.417 -1.700 1.641 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.405 -2.737 0.701 1.00 0.15 C ATOM 45 OH TYR A 3 -10.551 -3.043 -0.004 1.00 0.19 O ATOM 0 H TYR A 3 -6.803 -1.267 5.359 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.846 -3.684 3.858 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.851 -0.712 3.176 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -4.958 -1.905 2.254 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.158 -3.705 1.012 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.267 -0.591 3.082 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.219 -4.263 -0.249 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.324 -1.139 1.815 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.337 -2.834 0.543 1.00 0.19 H new ATOM 55 N LYS A 4 -3.379 -3.223 4.439 1.00 0.10 N ATOM 56 CA LYS A 4 -2.005 -3.054 4.994 1.00 0.10 C ATOM 57 C LYS A 4 -1.057 -2.752 3.840 1.00 0.10 C ATOM 58 O LYS A 4 -1.165 -3.334 2.779 1.00 0.11 O ATOM 59 CB LYS A 4 -1.578 -4.355 5.677 1.00 0.12 C ATOM 60 CG LYS A 4 -0.205 -4.172 6.326 1.00 0.23 C ATOM 61 CD LYS A 4 0.212 -5.477 7.005 1.00 0.45 C ATOM 62 CE LYS A 4 1.513 -5.258 7.777 1.00 1.22 C ATOM 63 NZ LYS A 4 1.300 -4.211 8.817 1.00 1.98 N ATOM 0 H LYS A 4 -3.489 -4.017 3.809 1.00 0.10 H new ATOM 0 HA LYS A 4 -1.984 -2.241 5.720 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.312 -4.639 6.431 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.541 -5.164 4.948 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.531 -3.889 5.573 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.240 -3.364 7.057 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.573 -5.814 7.682 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.347 -6.260 6.259 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.834 -6.190 8.243 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.307 -4.953 7.095 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 1.927 -4.394 9.627 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.515 -3.275 8.417 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.310 -4.233 9.134 1.00 1.98 H new ATOM 77 N LEU A 5 -0.125 -1.854 4.036 1.00 0.11 N ATOM 78 CA LEU A 5 0.849 -1.513 2.954 1.00 0.11 C ATOM 79 C LEU A 5 2.255 -1.804 3.460 1.00 0.11 C ATOM 80 O LEU A 5 2.659 -1.338 4.507 1.00 0.12 O ATOM 81 CB LEU A 5 0.721 -0.028 2.584 1.00 0.11 C ATOM 82 CG LEU A 5 1.846 0.385 1.617 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.880 -0.558 0.406 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.590 1.815 1.131 1.00 0.13 C ATOM 0 H LEU A 5 0.004 -1.338 4.906 1.00 0.11 H new ATOM 0 HA LEU A 5 0.643 -2.110 2.066 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.249 0.156 2.122 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.766 0.583 3.486 1.00 0.11 H new ATOM 0 HG LEU A 5 2.801 0.329 2.139 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.680 -0.254 -0.269 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.059 -1.579 0.744 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.925 -0.512 -0.118 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.383 2.114 0.446 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.630 1.858 0.616 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.574 2.492 1.985 1.00 0.13 H new ATOM 96 N ILE A 6 3.009 -2.558 2.711 1.00 0.11 N ATOM 97 CA ILE A 6 4.406 -2.883 3.112 1.00 0.13 C ATOM 98 C ILE A 6 5.330 -2.063 2.222 1.00 0.10 C ATOM 99 O ILE A 6 5.255 -2.137 1.012 1.00 0.10 O ATOM 100 CB ILE A 6 4.654 -4.374 2.883 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.667 -5.186 3.727 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.084 -4.727 3.294 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.721 -6.656 3.305 1.00 0.33 C ATOM 0 H ILE A 6 2.712 -2.969 1.826 1.00 0.11 H new ATOM 0 HA ILE A 6 4.583 -2.654 4.163 1.00 0.13 H new ATOM 0 HB ILE A 6 4.514 -4.607 1.827 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.913 -5.091 4.785 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.657 -4.797 3.599 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.258 -5.790 3.130 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.788 -4.148 2.696 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.227 -4.495 4.349 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.018 -7.233 3.906 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.454 -6.742 2.252 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.729 -7.041 3.456 1.00 0.33 H new ATOM 115 N LEU A 7 6.187 -1.265 2.801 1.00 0.11 N ATOM 116 CA LEU A 7 7.103 -0.419 1.979 1.00 0.12 C ATOM 117 C LEU A 7 8.506 -1.016 1.979 1.00 0.11 C ATOM 118 O LEU A 7 9.174 -1.064 2.992 1.00 0.14 O ATOM 119 CB LEU A 7 7.146 0.991 2.573 1.00 0.16 C ATOM 120 CG LEU A 7 5.754 1.635 2.476 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.746 2.943 3.275 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.392 1.922 1.004 1.00 0.25 C ATOM 0 H LEU A 7 6.293 -1.162 3.810 1.00 0.11 H new ATOM 0 HA LEU A 7 6.737 -0.379 0.953 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.466 0.948 3.614 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.877 1.599 2.040 1.00 0.16 H new ATOM 0 HG LEU A 7 5.015 0.947 2.886 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.760 3.404 3.209 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.979 2.733 4.319 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.493 3.624 2.866 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.403 2.378 0.955 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.127 2.603 0.575 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.390 0.989 0.441 1.00 0.25 H new ATOM 134 N ASN A 8 8.962 -1.449 0.832 1.00 0.10 N ATOM 135 CA ASN A 8 10.333 -2.028 0.713 1.00 0.11 C ATOM 136 C ASN A 8 11.153 -1.081 -0.159 1.00 0.12 C ATOM 137 O ASN A 8 11.482 -1.391 -1.287 1.00 0.14 O ATOM 138 CB ASN A 8 10.248 -3.397 0.032 1.00 0.12 C ATOM 139 CG ASN A 8 9.585 -4.401 0.976 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.667 -4.270 2.180 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.920 -5.407 0.473 1.00 0.17 N ATOM 0 H ASN A 8 8.434 -1.425 -0.040 1.00 0.10 H new ATOM 0 HA ASN A 8 10.791 -2.148 1.695 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.676 -3.319 -0.892 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.246 -3.742 -0.239 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.470 -6.082 1.092 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.851 -5.518 -0.539 1.00 0.17 H new ATOM 148 N GLY A 9 11.491 0.069 0.352 1.00 0.14 N ATOM 149 CA GLY A 9 12.298 1.030 -0.447 1.00 0.18 C ATOM 150 C GLY A 9 13.766 0.622 -0.403 1.00 0.20 C ATOM 151 O GLY A 9 14.170 -0.182 0.415 1.00 0.24 O ATOM 0 H GLY A 9 11.243 0.385 1.290 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.945 1.048 -1.478 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.178 2.039 -0.052 1.00 0.18 H new ATOM 155 N LYS A 10 14.578 1.191 -1.246 1.00 0.24 N ATOM 156 CA LYS A 10 16.025 0.851 -1.209 1.00 0.30 C ATOM 157 C LYS A 10 16.581 1.335 0.130 1.00 0.34 C ATOM 158 O LYS A 10 17.437 0.711 0.727 1.00 0.52 O ATOM 159 CB LYS A 10 16.757 1.545 -2.361 1.00 0.38 C ATOM 160 CG LYS A 10 16.340 0.902 -3.686 1.00 1.13 C ATOM 161 CD LYS A 10 17.166 1.498 -4.834 1.00 1.51 C ATOM 162 CE LYS A 10 16.889 3.004 -4.965 1.00 2.19 C ATOM 163 NZ LYS A 10 17.817 3.756 -4.074 1.00 2.71 N ATOM 0 H LYS A 10 14.305 1.872 -1.955 1.00 0.24 H new ATOM 0 HA LYS A 10 16.166 -0.225 -1.315 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.520 2.609 -2.369 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.835 1.460 -2.226 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.489 -0.177 -3.640 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.278 1.070 -3.864 1.00 1.13 H new ATOM 0 HD2 LYS A 10 18.228 1.331 -4.652 1.00 1.51 H new ATOM 0 HD3 LYS A 10 16.920 0.993 -5.768 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.023 3.321 -5.999 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.855 3.220 -4.697 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 17.266 4.304 -3.383 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 18.435 3.087 -3.572 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 18.398 4.403 -4.645 1.00 2.71 H new ATOM 177 N THR A 11 16.086 2.456 0.593 1.00 0.41 N ATOM 178 CA THR A 11 16.557 3.028 1.895 1.00 0.53 C ATOM 179 C THR A 11 15.362 3.251 2.828 1.00 0.44 C ATOM 180 O THR A 11 15.517 3.360 4.027 1.00 0.49 O ATOM 181 CB THR A 11 17.244 4.369 1.632 1.00 0.71 C ATOM 182 OG1 THR A 11 17.207 5.156 2.814 1.00 0.78 O ATOM 183 CG2 THR A 11 16.518 5.105 0.502 1.00 0.92 C ATOM 0 H THR A 11 15.368 3.006 0.120 1.00 0.41 H new ATOM 0 HA THR A 11 17.256 2.334 2.363 1.00 0.53 H new ATOM 0 HB THR A 11 18.280 4.197 1.341 1.00 0.71 H new ATOM 0 HG1 THR A 11 17.648 6.015 2.649 1.00 0.78 H new ATOM 0 HG21 THR A 11 17.009 6.060 0.316 1.00 0.92 H new ATOM 0 HG22 THR A 11 16.547 4.500 -0.404 1.00 0.92 H new ATOM 0 HG23 THR A 11 15.481 5.280 0.789 1.00 0.92 H new ATOM 191 N LEU A 12 14.168 3.312 2.292 1.00 0.33 N ATOM 192 CA LEU A 12 12.961 3.520 3.155 1.00 0.30 C ATOM 193 C LEU A 12 12.290 2.171 3.411 1.00 0.30 C ATOM 194 O LEU A 12 11.870 1.500 2.488 1.00 0.60 O ATOM 195 CB LEU A 12 11.967 4.443 2.435 1.00 0.35 C ATOM 196 CG LEU A 12 10.831 4.860 3.397 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.264 6.069 4.239 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.580 5.234 2.591 1.00 0.55 C ATOM 0 H LEU A 12 13.976 3.227 1.294 1.00 0.33 H new ATOM 0 HA LEU A 12 13.263 3.973 4.099 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.484 5.329 2.066 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.549 3.933 1.567 1.00 0.35 H new ATOM 0 HG LEU A 12 10.609 4.021 4.057 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.455 6.352 4.912 1.00 0.53 H new ATOM 0 HD12 LEU A 12 12.147 5.808 4.823 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.498 6.906 3.581 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.782 5.527 3.273 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.811 6.065 1.925 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.257 4.376 2.002 1.00 0.55 H new ATOM 210 N LYS A 13 12.179 1.765 4.653 1.00 0.20 N ATOM 211 CA LYS A 13 11.526 0.455 4.967 1.00 0.18 C ATOM 212 C LYS A 13 10.535 0.635 6.119 1.00 0.21 C ATOM 213 O LYS A 13 10.856 1.181 7.156 1.00 0.29 O ATOM 214 CB LYS A 13 12.594 -0.563 5.370 1.00 0.20 C ATOM 215 CG LYS A 13 13.428 -0.934 4.141 1.00 0.28 C ATOM 216 CD LYS A 13 14.627 -1.791 4.567 1.00 0.81 C ATOM 217 CE LYS A 13 14.142 -3.078 5.242 1.00 1.32 C ATOM 218 NZ LYS A 13 12.952 -3.611 4.519 1.00 2.02 N ATOM 0 H LYS A 13 12.513 2.285 5.464 1.00 0.20 H new ATOM 0 HA LYS A 13 10.994 0.097 4.085 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.235 -0.146 6.147 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.125 -1.454 5.788 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.814 -1.481 3.425 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.775 -0.031 3.639 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.237 -2.035 3.697 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.261 -1.228 5.253 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.940 -3.821 5.245 1.00 1.32 H new ATOM 0 HE3 LYS A 13 13.887 -2.880 6.283 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 12.851 -4.627 4.718 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 12.099 -3.109 4.838 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.075 -3.469 3.496 1.00 2.02 H new ATOM 232 N GLY A 14 9.332 0.177 5.936 1.00 0.19 N ATOM 233 CA GLY A 14 8.321 0.319 7.021 1.00 0.24 C ATOM 234 C GLY A 14 6.973 -0.238 6.570 1.00 0.20 C ATOM 235 O GLY A 14 6.840 -0.796 5.498 1.00 0.19 O ATOM 0 H GLY A 14 9.004 -0.287 5.089 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.659 -0.208 7.913 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.215 1.369 7.293 1.00 0.24 H new ATOM 239 N GLU A 15 5.968 -0.087 7.391 1.00 0.19 N ATOM 240 CA GLU A 15 4.613 -0.600 7.032 1.00 0.18 C ATOM 241 C GLU A 15 3.546 0.299 7.658 1.00 0.18 C ATOM 242 O GLU A 15 3.785 0.983 8.633 1.00 0.24 O ATOM 243 CB GLU A 15 4.455 -2.029 7.567 1.00 0.23 C ATOM 244 CG GLU A 15 4.636 -2.049 9.103 1.00 0.43 C ATOM 245 CD GLU A 15 3.276 -1.917 9.802 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.343 -1.463 9.162 1.00 1.51 O ATOM 247 OE2 GLU A 15 3.193 -2.281 10.963 1.00 1.68 O ATOM 0 H GLU A 15 6.028 0.372 8.300 1.00 0.19 H new ATOM 0 HA GLU A 15 4.497 -0.600 5.948 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.470 -2.416 7.305 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.190 -2.684 7.099 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.120 -2.977 9.407 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.291 -1.233 9.409 1.00 0.43 H new ATOM 254 N THR A 16 2.363 0.299 7.102 1.00 0.16 N ATOM 255 CA THR A 16 1.268 1.146 7.660 1.00 0.17 C ATOM 256 C THR A 16 -0.084 0.531 7.296 1.00 0.16 C ATOM 257 O THR A 16 -0.163 -0.388 6.504 1.00 0.25 O ATOM 258 CB THR A 16 1.368 2.564 7.086 1.00 0.18 C ATOM 259 OG1 THR A 16 0.329 3.368 7.631 1.00 0.34 O ATOM 260 CG2 THR A 16 1.236 2.520 5.563 1.00 0.30 C ATOM 0 H THR A 16 2.107 -0.253 6.283 1.00 0.16 H new ATOM 0 HA THR A 16 1.362 1.195 8.745 1.00 0.17 H new ATOM 0 HB THR A 16 2.336 2.990 7.348 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.392 4.276 7.267 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.308 3.531 5.162 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.035 1.907 5.146 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.271 2.091 5.294 1.00 0.30 H new ATOM 268 N THR A 17 -1.149 1.029 7.872 1.00 0.15 N ATOM 269 CA THR A 17 -2.509 0.480 7.575 1.00 0.14 C ATOM 270 C THR A 17 -3.499 1.636 7.423 1.00 0.15 C ATOM 271 O THR A 17 -3.261 2.736 7.880 1.00 0.21 O ATOM 272 CB THR A 17 -2.969 -0.417 8.729 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.044 0.350 9.921 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.981 -1.568 8.924 1.00 0.20 C ATOM 0 H THR A 17 -1.135 1.799 8.541 1.00 0.15 H new ATOM 0 HA THR A 17 -2.467 -0.101 6.654 1.00 0.14 H new ATOM 0 HB THR A 17 -3.951 -0.827 8.494 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.340 -0.222 10.660 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.316 -2.200 9.746 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.927 -2.160 8.010 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.995 -1.166 9.155 1.00 0.20 H new ATOM 282 N THR A 18 -4.613 1.391 6.793 1.00 0.13 N ATOM 283 CA THR A 18 -5.627 2.470 6.621 1.00 0.16 C ATOM 284 C THR A 18 -7.005 1.831 6.419 1.00 0.14 C ATOM 285 O THR A 18 -7.114 0.668 6.087 1.00 0.12 O ATOM 286 CB THR A 18 -5.258 3.347 5.408 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.919 4.599 5.522 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.681 2.673 4.093 1.00 0.18 C ATOM 0 H THR A 18 -4.866 0.489 6.389 1.00 0.13 H new ATOM 0 HA THR A 18 -5.649 3.102 7.509 1.00 0.16 H new ATOM 0 HB THR A 18 -4.177 3.486 5.395 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.687 5.162 4.754 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.409 3.312 3.253 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.174 1.713 3.997 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.760 2.516 4.095 1.00 0.18 H new ATOM 296 N GLU A 19 -8.054 2.587 6.609 1.00 0.17 N ATOM 297 CA GLU A 19 -9.432 2.039 6.425 1.00 0.19 C ATOM 298 C GLU A 19 -9.980 2.531 5.083 1.00 0.20 C ATOM 299 O GLU A 19 -9.856 3.691 4.744 1.00 0.28 O ATOM 300 CB GLU A 19 -10.332 2.534 7.567 1.00 0.27 C ATOM 301 CG GLU A 19 -11.550 1.615 7.710 1.00 1.13 C ATOM 302 CD GLU A 19 -12.350 1.611 6.406 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.659 2.687 5.918 1.00 2.22 O ATOM 304 OE2 GLU A 19 -12.642 0.532 5.917 1.00 2.16 O ATOM 0 H GLU A 19 -8.016 3.568 6.886 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.409 0.949 6.436 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.770 2.555 8.501 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.658 3.555 7.368 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -11.227 0.603 7.953 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.179 1.955 8.533 1.00 1.13 H new ATOM 311 N ALA A 20 -10.579 1.663 4.315 1.00 0.20 N ATOM 312 CA ALA A 20 -11.127 2.088 2.993 1.00 0.24 C ATOM 313 C ALA A 20 -12.392 1.273 2.693 1.00 0.28 C ATOM 314 O ALA A 20 -12.469 0.095 2.982 1.00 0.39 O ATOM 315 CB ALA A 20 -10.050 1.847 1.907 1.00 0.25 C ATOM 0 H ALA A 20 -10.713 0.678 4.544 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.387 3.147 3.005 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.438 2.154 0.936 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.159 2.430 2.142 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.794 0.788 1.878 1.00 0.25 H new ATOM 321 N VAL A 21 -13.384 1.898 2.120 1.00 0.27 N ATOM 322 CA VAL A 21 -14.643 1.166 1.808 1.00 0.33 C ATOM 323 C VAL A 21 -14.335 0.012 0.858 1.00 0.29 C ATOM 324 O VAL A 21 -15.001 -1.004 0.862 1.00 0.38 O ATOM 325 CB VAL A 21 -15.636 2.119 1.141 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.947 3.282 2.086 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.026 2.664 -0.154 1.00 0.55 C ATOM 0 H VAL A 21 -13.377 2.883 1.855 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.075 0.777 2.730 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.557 1.582 0.914 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.655 3.960 1.608 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.381 2.895 3.008 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.027 3.820 2.315 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.732 3.344 -0.631 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.105 3.200 0.075 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.806 1.837 -0.829 1.00 0.55 H new ATOM 337 N ASP A 22 -13.334 0.163 0.037 1.00 0.23 N ATOM 338 CA ASP A 22 -12.994 -0.925 -0.920 1.00 0.24 C ATOM 339 C ASP A 22 -11.540 -0.785 -1.369 1.00 0.20 C ATOM 340 O ASP A 22 -10.845 0.144 -0.999 1.00 0.26 O ATOM 341 CB ASP A 22 -13.917 -0.832 -2.137 1.00 0.27 C ATOM 342 CG ASP A 22 -13.673 0.493 -2.862 1.00 0.40 C ATOM 343 OD1 ASP A 22 -13.095 1.379 -2.255 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.071 0.598 -4.010 1.00 0.98 O ATOM 0 H ASP A 22 -12.739 0.990 -0.013 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.125 -1.891 -0.432 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.732 -1.668 -2.812 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.959 -0.901 -1.823 1.00 0.27 H new ATOM 349 N ALA A 23 -11.072 -1.710 -2.158 1.00 0.19 N ATOM 350 CA ALA A 23 -9.663 -1.648 -2.626 1.00 0.18 C ATOM 351 C ALA A 23 -9.470 -0.432 -3.532 1.00 0.19 C ATOM 352 O ALA A 23 -8.447 0.222 -3.488 1.00 0.26 O ATOM 353 CB ALA A 23 -9.329 -2.921 -3.404 1.00 0.23 C ATOM 0 H ALA A 23 -11.607 -2.508 -2.499 1.00 0.19 H new ATOM 0 HA ALA A 23 -9.002 -1.562 -1.764 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.296 -2.877 -3.748 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.459 -3.788 -2.756 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.994 -3.007 -4.263 1.00 0.23 H new ATOM 359 N ALA A 24 -10.433 -0.119 -4.359 1.00 0.22 N ATOM 360 CA ALA A 24 -10.281 1.054 -5.262 1.00 0.24 C ATOM 361 C ALA A 24 -9.891 2.281 -4.440 1.00 0.22 C ATOM 362 O ALA A 24 -9.125 3.111 -4.886 1.00 0.27 O ATOM 363 CB ALA A 24 -11.601 1.322 -5.988 1.00 0.29 C ATOM 0 H ALA A 24 -11.315 -0.625 -4.446 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.503 0.846 -5.997 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.485 2.182 -6.648 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.877 0.447 -6.577 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.383 1.529 -5.257 1.00 0.29 H new ATOM 369 N THR A 25 -10.399 2.412 -3.235 1.00 0.20 N ATOM 370 CA THR A 25 -10.049 3.579 -2.381 1.00 0.21 C ATOM 371 C THR A 25 -8.594 3.480 -1.936 1.00 0.17 C ATOM 372 O THR A 25 -7.878 4.460 -1.886 1.00 0.23 O ATOM 373 CB THR A 25 -10.967 3.597 -1.155 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.317 3.704 -1.583 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.621 4.787 -0.252 1.00 0.36 C ATOM 0 H THR A 25 -11.047 1.750 -2.809 1.00 0.20 H new ATOM 0 HA THR A 25 -10.180 4.499 -2.950 1.00 0.21 H new ATOM 0 HB THR A 25 -10.829 2.674 -0.591 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.557 2.913 -2.110 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.280 4.789 0.616 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.586 4.704 0.079 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.751 5.715 -0.808 1.00 0.36 H new ATOM 383 N ALA A 26 -8.151 2.300 -1.605 1.00 0.12 N ATOM 384 CA ALA A 26 -6.744 2.130 -1.158 1.00 0.12 C ATOM 385 C ALA A 26 -5.801 2.536 -2.299 1.00 0.13 C ATOM 386 O ALA A 26 -4.778 3.155 -2.085 1.00 0.18 O ATOM 387 CB ALA A 26 -6.545 0.655 -0.765 1.00 0.12 C ATOM 0 H ALA A 26 -8.706 1.444 -1.625 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.522 2.762 -0.298 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.518 0.502 -0.432 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.230 0.398 0.043 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.745 0.019 -1.627 1.00 0.12 H new ATOM 393 N GLU A 27 -6.125 2.160 -3.494 1.00 0.13 N ATOM 394 CA GLU A 27 -5.228 2.493 -4.635 1.00 0.17 C ATOM 395 C GLU A 27 -4.905 3.987 -4.663 1.00 0.18 C ATOM 396 O GLU A 27 -3.756 4.382 -4.667 1.00 0.27 O ATOM 397 CB GLU A 27 -5.930 2.117 -5.941 1.00 0.21 C ATOM 398 CG GLU A 27 -6.018 0.597 -6.062 1.00 0.30 C ATOM 399 CD GLU A 27 -6.800 0.234 -7.325 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.404 1.125 -7.900 1.00 1.03 O ATOM 401 OE2 GLU A 27 -6.793 -0.930 -7.690 1.00 1.06 O ATOM 0 H GLU A 27 -6.967 1.638 -3.736 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.298 1.937 -4.519 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.929 2.551 -5.965 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.383 2.528 -6.790 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -5.018 0.166 -6.103 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.509 0.179 -5.184 1.00 0.30 H new ATOM 408 N LYS A 28 -5.903 4.819 -4.719 1.00 0.17 N ATOM 409 CA LYS A 28 -5.635 6.288 -4.787 1.00 0.21 C ATOM 410 C LYS A 28 -5.062 6.825 -3.469 1.00 0.19 C ATOM 411 O LYS A 28 -4.225 7.705 -3.473 1.00 0.23 O ATOM 412 CB LYS A 28 -6.920 7.038 -5.159 1.00 0.28 C ATOM 413 CG LYS A 28 -7.924 6.996 -4.007 1.00 1.25 C ATOM 414 CD LYS A 28 -9.268 7.534 -4.507 1.00 1.32 C ATOM 415 CE LYS A 28 -10.222 7.740 -3.331 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.513 8.289 -3.831 1.00 2.67 N ATOM 0 H LYS A 28 -6.888 4.553 -4.721 1.00 0.17 H new ATOM 0 HA LYS A 28 -4.884 6.456 -5.559 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -6.684 8.073 -5.405 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.362 6.592 -6.050 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -8.038 5.975 -3.642 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.565 7.595 -3.171 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.118 8.477 -5.033 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.705 6.836 -5.222 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -10.391 6.794 -2.816 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.780 8.423 -2.606 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -12.163 8.430 -3.032 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.343 9.200 -4.304 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.935 7.621 -4.507 1.00 2.67 H new ATOM 430 N VAL A 29 -5.508 6.341 -2.340 1.00 0.18 N ATOM 431 CA VAL A 29 -4.978 6.881 -1.050 1.00 0.18 C ATOM 432 C VAL A 29 -3.505 6.486 -0.862 1.00 0.15 C ATOM 433 O VAL A 29 -2.657 7.322 -0.620 1.00 0.18 O ATOM 434 CB VAL A 29 -5.816 6.321 0.107 1.00 0.18 C ATOM 435 CG1 VAL A 29 -5.171 6.688 1.449 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.228 6.911 0.038 1.00 0.23 C ATOM 0 H VAL A 29 -6.208 5.604 -2.253 1.00 0.18 H new ATOM 0 HA VAL A 29 -5.042 7.969 -1.065 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.865 5.235 0.024 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.773 6.286 2.264 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -4.167 6.266 1.497 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -5.114 7.773 1.541 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.828 6.516 0.858 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.173 7.997 0.118 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.689 6.641 -0.912 1.00 0.23 H new ATOM 446 N PHE A 30 -3.196 5.223 -0.955 1.00 0.10 N ATOM 447 CA PHE A 30 -1.779 4.789 -0.761 1.00 0.09 C ATOM 448 C PHE A 30 -0.880 5.423 -1.825 1.00 0.10 C ATOM 449 O PHE A 30 0.260 5.757 -1.563 1.00 0.15 O ATOM 450 CB PHE A 30 -1.666 3.264 -0.860 1.00 0.10 C ATOM 451 CG PHE A 30 -2.168 2.618 0.416 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.509 2.847 1.632 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.284 1.778 0.379 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.967 2.233 2.803 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.743 1.167 1.550 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.083 1.393 2.761 1.00 0.10 C ATOM 0 H PHE A 30 -3.858 4.473 -1.156 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.460 5.113 0.230 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.245 2.904 -1.711 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.629 2.980 -1.037 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.648 3.498 1.665 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.793 1.600 -0.557 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.458 2.408 3.739 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.608 0.520 1.519 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.436 0.918 3.665 1.00 0.10 H new ATOM 466 N LYS A 31 -1.366 5.582 -3.023 1.00 0.10 N ATOM 467 CA LYS A 31 -0.509 6.180 -4.085 1.00 0.12 C ATOM 468 C LYS A 31 -0.086 7.584 -3.650 1.00 0.13 C ATOM 469 O LYS A 31 1.049 7.981 -3.817 1.00 0.16 O ATOM 470 CB LYS A 31 -1.300 6.246 -5.398 1.00 0.13 C ATOM 471 CG LYS A 31 -0.417 6.776 -6.541 1.00 0.21 C ATOM 472 CD LYS A 31 0.651 5.734 -6.917 1.00 0.67 C ATOM 473 CE LYS A 31 1.194 6.029 -8.320 1.00 1.32 C ATOM 474 NZ LYS A 31 0.234 5.517 -9.340 1.00 2.07 N ATOM 0 H LYS A 31 -2.310 5.327 -3.312 1.00 0.10 H new ATOM 0 HA LYS A 31 0.380 5.569 -4.239 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.675 5.255 -5.652 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.168 6.893 -5.273 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -1.034 7.005 -7.410 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.063 7.706 -6.237 1.00 0.21 H new ATOM 0 HD2 LYS A 31 1.464 5.755 -6.191 1.00 0.67 H new ATOM 0 HD3 LYS A 31 0.222 4.733 -6.886 1.00 0.67 H new ATOM 0 HE2 LYS A 31 1.340 7.102 -8.448 1.00 1.32 H new ATOM 0 HE3 LYS A 31 2.168 5.557 -8.452 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.678 5.545 -10.280 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -0.027 4.537 -9.110 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -0.620 6.111 -9.342 1.00 2.07 H new ATOM 488 N GLN A 32 -0.984 8.331 -3.065 1.00 0.13 N ATOM 489 CA GLN A 32 -0.618 9.694 -2.591 1.00 0.16 C ATOM 490 C GLN A 32 0.333 9.563 -1.403 1.00 0.16 C ATOM 491 O GLN A 32 1.300 10.288 -1.278 1.00 0.19 O ATOM 492 CB GLN A 32 -1.883 10.438 -2.155 1.00 0.19 C ATOM 493 CG GLN A 32 -1.517 11.840 -1.664 1.00 0.28 C ATOM 494 CD GLN A 32 -2.795 12.608 -1.325 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.881 12.183 -1.666 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.713 13.721 -0.650 1.00 1.77 N ATOM 0 H GLN A 32 -1.952 8.056 -2.896 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.133 10.250 -3.394 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.582 10.506 -2.989 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.386 9.885 -1.362 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.875 11.774 -0.785 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.953 12.371 -2.431 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -1.801 14.078 -0.364 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.561 14.235 -0.408 1.00 1.77 H new ATOM 505 N TYR A 33 0.061 8.633 -0.532 1.00 0.14 N ATOM 506 CA TYR A 33 0.936 8.432 0.652 1.00 0.15 C ATOM 507 C TYR A 33 2.347 8.092 0.177 1.00 0.16 C ATOM 508 O TYR A 33 3.321 8.680 0.604 1.00 0.19 O ATOM 509 CB TYR A 33 0.387 7.275 1.487 1.00 0.17 C ATOM 510 CG TYR A 33 1.215 7.110 2.737 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.331 6.266 2.733 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.858 7.794 3.905 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.092 6.107 3.897 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.620 7.637 5.068 1.00 0.24 C ATOM 515 CZ TYR A 33 2.736 6.792 5.065 1.00 0.26 C ATOM 516 OH TYR A 33 3.485 6.637 6.213 1.00 0.30 O ATOM 0 H TYR A 33 -0.736 8.000 -0.591 1.00 0.14 H new ATOM 0 HA TYR A 33 0.962 9.339 1.256 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.653 7.466 1.751 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.404 6.354 0.904 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.605 5.737 1.832 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.005 8.443 3.908 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.954 5.456 3.894 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.347 8.168 5.968 1.00 0.24 H new ATOM 0 HH TYR A 33 3.101 7.184 6.930 1.00 0.30 H new ATOM 526 N ALA A 34 2.459 7.146 -0.711 1.00 0.15 N ATOM 527 CA ALA A 34 3.799 6.759 -1.226 1.00 0.18 C ATOM 528 C ALA A 34 4.453 7.970 -1.902 1.00 0.20 C ATOM 529 O ALA A 34 5.623 8.240 -1.713 1.00 0.25 O ATOM 530 CB ALA A 34 3.632 5.610 -2.233 1.00 0.20 C ATOM 0 H ALA A 34 1.677 6.622 -1.104 1.00 0.15 H new ATOM 0 HA ALA A 34 4.437 6.428 -0.406 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.609 5.318 -2.617 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.167 4.757 -1.738 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.001 5.939 -3.059 1.00 0.20 H new ATOM 536 N ASN A 35 3.709 8.698 -2.689 1.00 0.20 N ATOM 537 CA ASN A 35 4.300 9.882 -3.370 1.00 0.25 C ATOM 538 C ASN A 35 4.760 10.897 -2.324 1.00 0.26 C ATOM 539 O ASN A 35 5.810 11.494 -2.450 1.00 0.33 O ATOM 540 CB ASN A 35 3.254 10.520 -4.285 1.00 0.29 C ATOM 541 CG ASN A 35 2.992 9.595 -5.474 1.00 0.48 C ATOM 542 OD1 ASN A 35 3.846 8.818 -5.854 1.00 1.11 O ATOM 543 ND2 ASN A 35 1.839 9.643 -6.083 1.00 1.23 N ATOM 0 H ASN A 35 2.724 8.525 -2.888 1.00 0.20 H new ATOM 0 HA ASN A 35 5.156 9.568 -3.967 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.330 10.694 -3.734 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.604 11.491 -4.635 1.00 0.29 H new ATOM 0 HD21 ASN A 35 1.655 9.029 -6.877 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.121 10.294 -5.765 1.00 1.23 H new ATOM 550 N ASP A 36 3.989 11.097 -1.288 1.00 0.26 N ATOM 551 CA ASP A 36 4.394 12.072 -0.238 1.00 0.30 C ATOM 552 C ASP A 36 5.699 11.611 0.400 1.00 0.32 C ATOM 553 O ASP A 36 6.462 12.401 0.918 1.00 0.45 O ATOM 554 CB ASP A 36 3.304 12.162 0.832 1.00 0.38 C ATOM 555 CG ASP A 36 2.078 12.868 0.254 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.231 13.560 -0.738 1.00 1.29 O ATOM 557 OD2 ASP A 36 1.007 12.706 0.815 1.00 1.19 O ATOM 0 H ASP A 36 3.098 10.627 -1.125 1.00 0.26 H new ATOM 0 HA ASP A 36 4.534 13.054 -0.689 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.033 11.163 1.175 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.675 12.708 1.699 1.00 0.38 H new ATOM 562 N ASN A 37 5.967 10.332 0.367 1.00 0.33 N ATOM 563 CA ASN A 37 7.225 9.807 0.970 1.00 0.40 C ATOM 564 C ASN A 37 8.261 9.623 -0.138 1.00 0.42 C ATOM 565 O ASN A 37 9.319 9.065 0.075 1.00 0.59 O ATOM 566 CB ASN A 37 6.941 8.456 1.630 1.00 0.43 C ATOM 567 CG ASN A 37 6.062 8.666 2.864 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.999 9.754 3.401 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.374 7.663 3.336 1.00 0.59 N ATOM 0 H ASN A 37 5.364 9.625 -0.055 1.00 0.33 H new ATOM 0 HA ASN A 37 7.602 10.505 1.718 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.442 7.792 0.924 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.877 7.974 1.914 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.782 7.792 4.157 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.428 6.750 2.884 1.00 0.59 H new ATOM 576 N GLY A 38 7.973 10.101 -1.323 1.00 0.32 N ATOM 577 CA GLY A 38 8.945 9.967 -2.443 1.00 0.38 C ATOM 578 C GLY A 38 9.152 8.494 -2.793 1.00 0.39 C ATOM 579 O GLY A 38 10.251 8.080 -3.107 1.00 0.72 O ATOM 0 H GLY A 38 7.104 10.579 -1.560 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.580 10.507 -3.316 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.897 10.418 -2.163 1.00 0.38 H new ATOM 583 N VAL A 39 8.110 7.692 -2.742 1.00 0.24 N ATOM 584 CA VAL A 39 8.248 6.235 -3.071 1.00 0.22 C ATOM 585 C VAL A 39 7.412 5.885 -4.304 1.00 0.25 C ATOM 586 O VAL A 39 6.236 6.178 -4.382 1.00 0.40 O ATOM 587 CB VAL A 39 7.761 5.399 -1.886 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.902 3.913 -2.221 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.608 5.724 -0.654 1.00 0.32 C ATOM 0 H VAL A 39 7.168 7.986 -2.486 1.00 0.24 H new ATOM 0 HA VAL A 39 9.297 6.020 -3.277 1.00 0.22 H new ATOM 0 HB VAL A 39 6.715 5.629 -1.682 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.556 3.315 -1.378 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.303 3.680 -3.101 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.948 3.683 -2.423 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.263 5.130 0.192 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.653 5.491 -0.859 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.512 6.783 -0.416 1.00 0.32 H new ATOM 599 N ASP A 40 8.023 5.225 -5.253 1.00 0.27 N ATOM 600 CA ASP A 40 7.302 4.792 -6.491 1.00 0.29 C ATOM 601 C ASP A 40 7.197 3.265 -6.468 1.00 0.26 C ATOM 602 O ASP A 40 6.340 2.705 -5.825 1.00 0.36 O ATOM 603 CB ASP A 40 8.088 5.241 -7.726 1.00 0.39 C ATOM 604 CG ASP A 40 7.995 6.762 -7.863 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.035 7.324 -7.362 1.00 1.21 O ATOM 606 OD2 ASP A 40 8.885 7.338 -8.466 1.00 1.33 O ATOM 0 H ASP A 40 9.008 4.963 -5.223 1.00 0.27 H new ATOM 0 HA ASP A 40 6.308 5.237 -6.529 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.131 4.936 -7.638 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.690 4.759 -8.619 1.00 0.39 H new ATOM 611 N GLY A 41 8.101 2.598 -7.127 1.00 0.20 N ATOM 612 CA GLY A 41 8.128 1.107 -7.118 1.00 0.22 C ATOM 613 C GLY A 41 6.943 0.503 -7.864 1.00 0.18 C ATOM 614 O GLY A 41 5.962 1.157 -8.157 1.00 0.26 O ATOM 0 H GLY A 41 8.838 3.031 -7.683 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.056 0.760 -7.572 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.125 0.752 -6.087 1.00 0.22 H new ATOM 618 N GLU A 42 7.039 -0.768 -8.140 1.00 0.13 N ATOM 619 CA GLU A 42 5.930 -1.472 -8.835 1.00 0.15 C ATOM 620 C GLU A 42 4.842 -1.736 -7.803 1.00 0.14 C ATOM 621 O GLU A 42 5.131 -2.089 -6.680 1.00 0.18 O ATOM 622 CB GLU A 42 6.439 -2.800 -9.397 1.00 0.21 C ATOM 623 CG GLU A 42 7.392 -2.528 -10.561 1.00 0.31 C ATOM 624 CD GLU A 42 7.906 -3.855 -11.119 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.476 -4.888 -10.630 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.722 -3.819 -12.024 1.00 2.07 O ATOM 0 H GLU A 42 7.844 -1.351 -7.912 1.00 0.13 H new ATOM 0 HA GLU A 42 5.544 -0.871 -9.658 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.951 -3.365 -8.618 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.601 -3.410 -9.734 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.879 -1.967 -11.342 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.228 -1.914 -10.225 1.00 0.31 H new ATOM 633 N TRP A 43 3.599 -1.556 -8.154 1.00 0.13 N ATOM 634 CA TRP A 43 2.497 -1.777 -7.169 1.00 0.11 C ATOM 635 C TRP A 43 1.842 -3.139 -7.381 1.00 0.11 C ATOM 636 O TRP A 43 1.545 -3.538 -8.489 1.00 0.13 O ATOM 637 CB TRP A 43 1.455 -0.673 -7.342 1.00 0.12 C ATOM 638 CG TRP A 43 2.024 0.608 -6.830 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.837 1.435 -7.526 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.848 1.212 -5.519 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.171 2.511 -6.723 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.580 2.419 -5.476 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.126 0.831 -4.376 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.596 3.221 -4.336 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.139 1.634 -3.226 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.871 2.827 -3.205 1.00 0.12 C ATOM 0 H TRP A 43 3.295 -1.264 -9.083 1.00 0.13 H new ATOM 0 HA TRP A 43 2.911 -1.753 -6.161 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.183 -0.572 -8.393 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.544 -0.925 -6.799 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.171 1.281 -8.542 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.778 3.277 -7.015 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.557 -0.087 -4.383 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.164 4.140 -4.325 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.581 1.330 -2.352 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.876 3.443 -2.318 1.00 0.12 H new ATOM 657 N THR A 44 1.600 -3.842 -6.306 1.00 0.10 N ATOM 658 CA THR A 44 0.942 -5.182 -6.391 1.00 0.10 C ATOM 659 C THR A 44 -0.127 -5.254 -5.299 1.00 0.11 C ATOM 660 O THR A 44 -0.021 -4.600 -4.280 1.00 0.22 O ATOM 661 CB THR A 44 1.988 -6.279 -6.178 1.00 0.12 C ATOM 662 OG1 THR A 44 2.415 -6.270 -4.824 1.00 0.22 O ATOM 663 CG2 THR A 44 3.185 -6.023 -7.096 1.00 0.22 C ATOM 0 H THR A 44 1.833 -3.542 -5.360 1.00 0.10 H new ATOM 0 HA THR A 44 0.485 -5.325 -7.370 1.00 0.10 H new ATOM 0 HB THR A 44 1.552 -7.250 -6.412 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.688 -5.363 -4.573 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.932 -6.803 -6.946 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.855 -6.031 -8.135 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.622 -5.052 -6.862 1.00 0.22 H new ATOM 671 N TYR A 45 -1.178 -6.005 -5.518 1.00 0.09 N ATOM 672 CA TYR A 45 -2.285 -6.080 -4.509 1.00 0.09 C ATOM 673 C TYR A 45 -2.729 -7.532 -4.299 1.00 0.10 C ATOM 674 O TYR A 45 -2.921 -8.280 -5.237 1.00 0.10 O ATOM 675 CB TYR A 45 -3.453 -5.239 -5.039 1.00 0.10 C ATOM 676 CG TYR A 45 -4.706 -5.475 -4.220 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.751 -5.085 -2.876 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.825 -6.076 -4.811 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.914 -5.296 -2.125 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.987 -6.285 -4.062 1.00 0.11 C ATOM 681 CZ TYR A 45 -7.033 -5.896 -2.720 1.00 0.11 C ATOM 682 OH TYR A 45 -8.180 -6.102 -1.981 1.00 0.12 O ATOM 0 H TYR A 45 -1.319 -6.572 -6.354 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.943 -5.699 -3.547 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.188 -4.182 -5.009 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.643 -5.491 -6.082 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.889 -4.622 -2.419 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.790 -6.378 -5.847 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.949 -4.997 -1.088 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.849 -6.747 -4.520 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.860 -6.527 -2.544 1.00 0.12 H new ATOM 692 N ASP A 46 -2.904 -7.922 -3.058 1.00 0.10 N ATOM 693 CA ASP A 46 -3.352 -9.314 -2.738 1.00 0.12 C ATOM 694 C ASP A 46 -4.774 -9.254 -2.175 1.00 0.13 C ATOM 695 O ASP A 46 -4.998 -8.782 -1.078 1.00 0.19 O ATOM 696 CB ASP A 46 -2.416 -9.918 -1.686 1.00 0.13 C ATOM 697 CG ASP A 46 -2.849 -11.353 -1.369 1.00 0.17 C ATOM 698 OD1 ASP A 46 -3.984 -11.689 -1.664 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.038 -12.090 -0.835 1.00 0.21 O ATOM 0 H ASP A 46 -2.753 -7.327 -2.244 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.332 -9.929 -3.638 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.389 -9.911 -2.052 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.435 -9.314 -0.779 1.00 0.13 H new ATOM 704 N ASP A 47 -5.736 -9.725 -2.917 1.00 0.17 N ATOM 705 CA ASP A 47 -7.148 -9.699 -2.442 1.00 0.20 C ATOM 706 C ASP A 47 -7.318 -10.614 -1.225 1.00 0.22 C ATOM 707 O ASP A 47 -8.137 -10.367 -0.362 1.00 0.31 O ATOM 708 CB ASP A 47 -8.064 -10.180 -3.569 1.00 0.26 C ATOM 709 CG ASP A 47 -9.524 -9.933 -3.186 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.788 -9.777 -2.005 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.353 -9.904 -4.080 1.00 1.16 O ATOM 0 H ASP A 47 -5.603 -10.132 -3.843 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.409 -8.680 -2.156 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.826 -9.654 -4.494 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -7.901 -11.242 -3.755 1.00 0.26 H new ATOM 716 N ALA A 48 -6.564 -11.677 -1.156 1.00 0.21 N ATOM 717 CA ALA A 48 -6.696 -12.619 -0.005 1.00 0.23 C ATOM 718 C ALA A 48 -6.250 -11.949 1.299 1.00 0.22 C ATOM 719 O ALA A 48 -6.851 -12.147 2.337 1.00 0.30 O ATOM 720 CB ALA A 48 -5.825 -13.851 -0.260 1.00 0.29 C ATOM 0 H ALA A 48 -5.860 -11.935 -1.848 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.742 -12.909 0.090 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -5.918 -14.542 0.578 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.152 -14.344 -1.175 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.784 -13.545 -0.364 1.00 0.29 H new ATOM 726 N THR A 49 -5.195 -11.174 1.262 1.00 0.19 N ATOM 727 CA THR A 49 -4.698 -10.507 2.511 1.00 0.21 C ATOM 728 C THR A 49 -5.056 -9.020 2.502 1.00 0.18 C ATOM 729 O THR A 49 -4.739 -8.299 3.428 1.00 0.20 O ATOM 730 CB THR A 49 -3.176 -10.648 2.586 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.586 -10.012 1.461 1.00 0.38 O ATOM 732 CG2 THR A 49 -2.794 -12.129 2.592 1.00 0.42 C ATOM 0 H THR A 49 -4.654 -10.972 0.421 1.00 0.19 H new ATOM 0 HA THR A 49 -5.167 -10.983 3.373 1.00 0.21 H new ATOM 0 HB THR A 49 -2.816 -10.179 3.502 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.611 -10.101 1.509 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.710 -12.225 2.645 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.244 -12.617 3.456 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.155 -12.602 1.679 1.00 0.42 H new ATOM 740 N LYS A 50 -5.701 -8.543 1.471 1.00 0.15 N ATOM 741 CA LYS A 50 -6.051 -7.092 1.432 1.00 0.14 C ATOM 742 C LYS A 50 -4.788 -6.291 1.748 1.00 0.13 C ATOM 743 O LYS A 50 -4.817 -5.320 2.480 1.00 0.16 O ATOM 744 CB LYS A 50 -7.124 -6.788 2.481 1.00 0.18 C ATOM 745 CG LYS A 50 -8.299 -7.758 2.321 1.00 0.29 C ATOM 746 CD LYS A 50 -8.982 -7.538 0.969 1.00 0.81 C ATOM 747 CE LYS A 50 -10.361 -8.201 0.980 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.200 -9.674 1.149 1.00 2.16 N ATOM 0 H LYS A 50 -5.998 -9.088 0.662 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.437 -6.825 0.448 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.702 -6.876 3.482 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.472 -5.761 2.371 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -7.945 -8.786 2.395 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -9.016 -7.609 3.128 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.081 -6.471 0.769 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.372 -7.957 0.169 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.966 -7.795 1.791 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.888 -7.986 0.050 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.880 -10.170 0.538 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -9.233 -9.950 0.885 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.375 -9.931 2.142 1.00 2.16 H new ATOM 762 N THR A 51 -3.678 -6.725 1.215 1.00 0.11 N ATOM 763 CA THR A 51 -2.375 -6.042 1.484 1.00 0.11 C ATOM 764 C THR A 51 -1.765 -5.541 0.178 1.00 0.09 C ATOM 765 O THR A 51 -1.618 -6.274 -0.779 1.00 0.09 O ATOM 766 CB THR A 51 -1.413 -7.044 2.134 1.00 0.13 C ATOM 767 OG1 THR A 51 -1.971 -7.511 3.354 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.068 -6.370 2.411 1.00 0.23 C ATOM 0 H THR A 51 -3.616 -7.534 0.597 1.00 0.11 H new ATOM 0 HA THR A 51 -2.544 -5.194 2.148 1.00 0.11 H new ATOM 0 HB THR A 51 -1.258 -7.884 1.457 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.874 -7.856 3.190 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.610 -7.088 2.873 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.361 -6.016 1.474 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.216 -5.526 3.084 1.00 0.23 H new ATOM 776 N PHE A 52 -1.374 -4.298 0.156 1.00 0.07 N ATOM 777 CA PHE A 52 -0.726 -3.720 -1.056 1.00 0.07 C ATOM 778 C PHE A 52 0.782 -3.750 -0.817 1.00 0.07 C ATOM 779 O PHE A 52 1.232 -3.476 0.276 1.00 0.09 O ATOM 780 CB PHE A 52 -1.172 -2.262 -1.233 1.00 0.07 C ATOM 781 CG PHE A 52 -2.540 -2.190 -1.867 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.689 -2.220 -1.068 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.658 -2.066 -3.257 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.956 -2.129 -1.660 1.00 0.09 C ATOM 785 CE2 PHE A 52 -3.924 -1.968 -3.848 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.074 -2.000 -3.049 1.00 0.09 C ATOM 0 H PHE A 52 -1.477 -3.649 0.936 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.000 -4.286 -1.947 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.189 -1.763 -0.264 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.451 -1.730 -1.853 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.599 -2.313 0.004 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.772 -2.046 -3.874 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.843 -2.158 -1.044 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.013 -1.868 -4.920 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.051 -1.925 -3.504 1.00 0.09 H new ATOM 796 N THR A 53 1.575 -4.072 -1.805 1.00 0.07 N ATOM 797 CA THR A 53 3.057 -4.104 -1.607 1.00 0.08 C ATOM 798 C THR A 53 3.709 -3.291 -2.719 1.00 0.09 C ATOM 799 O THR A 53 3.413 -3.470 -3.884 1.00 0.13 O ATOM 800 CB THR A 53 3.550 -5.553 -1.675 1.00 0.10 C ATOM 801 OG1 THR A 53 2.815 -6.344 -0.752 1.00 0.14 O ATOM 802 CG2 THR A 53 5.038 -5.610 -1.320 1.00 0.12 C ATOM 0 H THR A 53 1.260 -4.315 -2.744 1.00 0.07 H new ATOM 0 HA THR A 53 3.316 -3.685 -0.635 1.00 0.08 H new ATOM 0 HB THR A 53 3.405 -5.937 -2.685 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.127 -7.272 -0.795 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.385 -6.642 -1.370 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.604 -5.003 -2.026 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.186 -5.226 -0.311 1.00 0.12 H new ATOM 810 N VAL A 54 4.604 -2.409 -2.364 1.00 0.09 N ATOM 811 CA VAL A 54 5.307 -1.576 -3.387 1.00 0.10 C ATOM 812 C VAL A 54 6.810 -1.856 -3.272 1.00 0.11 C ATOM 813 O VAL A 54 7.367 -1.808 -2.195 1.00 0.11 O ATOM 814 CB VAL A 54 5.001 -0.084 -3.130 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.898 0.472 -2.017 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.228 0.724 -4.411 1.00 0.12 C ATOM 0 H VAL A 54 4.882 -2.227 -1.400 1.00 0.09 H new ATOM 0 HA VAL A 54 4.968 -1.822 -4.393 1.00 0.10 H new ATOM 0 HB VAL A 54 3.959 0.001 -2.820 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.665 1.524 -1.853 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.724 -0.086 -1.097 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.944 0.373 -2.309 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.010 1.775 -4.222 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.266 0.620 -4.728 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.570 0.353 -5.197 1.00 0.12 H new ATOM 826 N THR A 55 7.464 -2.168 -4.366 1.00 0.12 N ATOM 827 CA THR A 55 8.932 -2.474 -4.307 1.00 0.14 C ATOM 828 C THR A 55 9.701 -1.487 -5.184 1.00 0.14 C ATOM 829 O THR A 55 9.414 -1.322 -6.352 1.00 0.18 O ATOM 830 CB THR A 55 9.163 -3.892 -4.835 1.00 0.18 C ATOM 831 OG1 THR A 55 8.431 -4.816 -4.041 1.00 0.29 O ATOM 832 CG2 THR A 55 10.653 -4.230 -4.763 1.00 0.21 C ATOM 0 H THR A 55 7.047 -2.224 -5.295 1.00 0.12 H new ATOM 0 HA THR A 55 9.280 -2.392 -3.277 1.00 0.14 H new ATOM 0 HB THR A 55 8.827 -3.952 -5.870 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.576 -5.724 -4.379 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.816 -5.240 -5.139 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.217 -3.521 -5.370 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.990 -4.170 -3.728 1.00 0.21 H new ATOM 840 N GLU A 56 10.677 -0.822 -4.622 1.00 0.13 N ATOM 841 CA GLU A 56 11.471 0.164 -5.406 1.00 0.15 C ATOM 842 C GLU A 56 12.650 -0.545 -6.074 1.00 0.18 C ATOM 843 O GLU A 56 12.426 -1.217 -7.068 1.00 1.12 O ATOM 844 CB GLU A 56 11.989 1.253 -4.465 1.00 0.18 C ATOM 845 CG GLU A 56 12.529 2.422 -5.288 1.00 0.22 C ATOM 846 CD GLU A 56 13.049 3.511 -4.349 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.802 3.407 -3.159 1.00 1.95 O ATOM 848 OE2 GLU A 56 13.682 4.433 -4.836 1.00 1.84 O ATOM 849 OXT GLU A 56 13.757 -0.406 -5.580 1.00 1.10 O ATOM 0 H GLU A 56 10.958 -0.922 -3.647 1.00 0.13 H new ATOM 0 HA GLU A 56 10.843 0.615 -6.174 1.00 0.15 H new ATOM 0 HB2 GLU A 56 11.187 1.595 -3.810 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.774 0.852 -3.824 1.00 0.18 H new ATOM 0 HG2 GLU A 56 13.330 2.080 -5.943 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.743 2.824 -5.928 1.00 0.22 H new