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= -0.538 USER MOD Set 1.2: A 51 THR OG1 : rot 47:sc= 0.434 USER MOD Set 2.1: A 31 LYS NZ :NH3+ -107:sc= 0.498 (180deg=-0.0843) USER MOD Set 2.2: A 35 ASN : amide:sc= -1.01! C(o=-0.52!,f=-7.4!) USER MOD Single : A 2 THR OG1 : rot 42:sc= 0.104 USER MOD Single : A 3 TYR OH : rot 150:sc= -0.188 USER MOD Single : A 4 LYS NZ :NH3+ 134:sc= -2.09! (180deg=-2.47!) USER MOD Single : A 8 ASN : amide:sc= -0.0466 K(o=-0.047,f=-1.8!) USER MOD Single : A 10 LYS NZ :NH3+ -123:sc= -0.607 (180deg=-2.74!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -155:sc= -0.395 (180deg=-1.42) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.321 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 -101:sc= -0.622 USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00141) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.58! C(o=-2.6!,f=-2.6!) USER MOD Single : A 44 THR OG1 : rot -50:sc=-0.00426 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0313 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -9.982 -3.309 6.444 1.00 0.23 N ATOM 21 CA THR A 2 -8.634 -2.771 6.795 1.00 0.19 C ATOM 22 C THR A 2 -7.607 -3.255 5.769 1.00 0.15 C ATOM 23 O THR A 2 -7.540 -4.425 5.450 1.00 0.20 O ATOM 24 CB THR A 2 -8.231 -3.275 8.183 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.194 -2.849 9.137 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.859 -2.714 8.553 1.00 0.23 C ATOM 0 HA THR A 2 -8.668 -1.682 6.794 1.00 0.19 H new ATOM 0 HB THR A 2 -8.184 -4.364 8.176 1.00 0.20 H new ATOM 0 HG1 THR A 2 -10.094 -2.961 8.766 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.573 -3.074 9.542 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.122 -3.043 7.820 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.901 -1.625 8.562 1.00 0.23 H new ATOM 34 N TYR A 3 -6.803 -2.357 5.258 1.00 0.10 N ATOM 35 CA TYR A 3 -5.759 -2.741 4.254 1.00 0.08 C ATOM 36 C TYR A 3 -4.380 -2.501 4.866 1.00 0.09 C ATOM 37 O TYR A 3 -4.191 -1.579 5.635 1.00 0.18 O ATOM 38 CB TYR A 3 -5.920 -1.879 3.002 1.00 0.08 C ATOM 39 CG TYR A 3 -7.234 -2.212 2.337 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.294 -3.231 1.382 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.393 -1.508 2.685 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.513 -3.546 0.770 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.612 -1.823 2.074 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.672 -2.842 1.116 1.00 0.15 C ATOM 45 OH TYR A 3 -10.874 -3.153 0.514 1.00 0.19 O ATOM 0 H TYR A 3 -6.824 -1.365 5.494 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.867 -3.791 3.984 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.890 -0.822 3.267 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.094 -2.058 2.313 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.400 -3.775 1.116 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.346 -0.722 3.425 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.559 -4.332 0.031 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.506 -1.280 2.342 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.609 -2.966 1.135 1.00 0.19 H new ATOM 55 N LYS A 4 -3.414 -3.328 4.540 1.00 0.10 N ATOM 56 CA LYS A 4 -2.036 -3.166 5.104 1.00 0.10 C ATOM 57 C LYS A 4 -1.063 -2.869 3.966 1.00 0.10 C ATOM 58 O LYS A 4 -1.183 -3.411 2.884 1.00 0.11 O ATOM 59 CB LYS A 4 -1.620 -4.466 5.794 1.00 0.12 C ATOM 60 CG LYS A 4 -0.210 -4.301 6.379 1.00 0.23 C ATOM 61 CD LYS A 4 0.145 -5.497 7.282 1.00 0.45 C ATOM 62 CE LYS A 4 0.648 -6.674 6.435 1.00 1.22 C ATOM 63 NZ LYS A 4 2.069 -6.435 6.055 1.00 1.98 N ATOM 0 H LYS A 4 -3.523 -4.116 3.901 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.025 -2.347 5.823 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.328 -4.714 6.585 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.636 -5.291 5.082 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.517 -4.219 5.571 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.154 -3.376 6.953 1.00 0.23 H new ATOM 0 HD2 LYS A 4 0.910 -5.204 8.001 1.00 0.45 H new ATOM 0 HD3 LYS A 4 -0.731 -5.801 7.855 1.00 0.45 H new ATOM 0 HE2 LYS A 4 0.561 -7.604 6.996 1.00 1.22 H new ATOM 0 HE3 LYS A 4 0.034 -6.783 5.541 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 2.621 -7.302 6.215 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 2.120 -6.172 5.050 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.458 -5.664 6.635 1.00 1.98 H new ATOM 77 N LEU A 5 -0.102 -2.009 4.199 1.00 0.11 N ATOM 78 CA LEU A 5 0.893 -1.661 3.135 1.00 0.11 C ATOM 79 C LEU A 5 2.305 -1.974 3.625 1.00 0.11 C ATOM 80 O LEU A 5 2.717 -1.534 4.680 1.00 0.12 O ATOM 81 CB LEU A 5 0.788 -0.161 2.820 1.00 0.11 C ATOM 82 CG LEU A 5 1.878 0.263 1.816 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.727 -0.525 0.506 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.739 1.762 1.528 1.00 0.13 C ATOM 0 H LEU A 5 0.037 -1.529 5.088 1.00 0.11 H new ATOM 0 HA LEU A 5 0.685 -2.246 2.239 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.197 0.061 2.410 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.889 0.416 3.739 1.00 0.11 H new ATOM 0 HG LEU A 5 2.859 0.055 2.242 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.502 -0.217 -0.195 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.825 -1.591 0.710 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.747 -0.327 0.073 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.507 2.069 0.818 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.754 1.962 1.106 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.857 2.323 2.455 1.00 0.13 H new ATOM 96 N ILE A 6 3.065 -2.691 2.838 1.00 0.11 N ATOM 97 CA ILE A 6 4.478 -2.998 3.212 1.00 0.13 C ATOM 98 C ILE A 6 5.364 -2.129 2.330 1.00 0.10 C ATOM 99 O ILE A 6 5.264 -2.160 1.119 1.00 0.10 O ATOM 100 CB ILE A 6 4.781 -4.477 2.956 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.857 -5.344 3.818 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.240 -4.767 3.318 1.00 0.36 C ATOM 103 CD1 ILE A 6 4.011 -6.815 3.424 1.00 0.33 C ATOM 0 H ILE A 6 2.764 -3.080 1.944 1.00 0.11 H new ATOM 0 HA ILE A 6 4.654 -2.797 4.269 1.00 0.13 H new ATOM 0 HB ILE A 6 4.615 -4.707 1.903 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.099 -5.213 4.873 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.822 -5.029 3.688 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.458 -5.820 3.136 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.897 -4.150 2.705 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.406 -4.539 4.371 1.00 0.36 H new ATOM 0 HD11 ILE A 6 3.352 -7.427 4.040 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.747 -6.940 2.374 1.00 0.33 H new ATOM 0 HD13 ILE A 6 5.044 -7.127 3.577 1.00 0.33 H new ATOM 115 N LEU A 7 6.210 -1.327 2.922 1.00 0.11 N ATOM 116 CA LEU A 7 7.081 -0.419 2.117 1.00 0.12 C ATOM 117 C LEU A 7 8.510 -0.953 2.072 1.00 0.11 C ATOM 118 O LEU A 7 9.183 -1.028 3.080 1.00 0.14 O ATOM 119 CB LEU A 7 7.096 0.957 2.786 1.00 0.16 C ATOM 120 CG LEU A 7 5.729 1.636 2.629 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.688 2.885 3.516 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.490 2.034 1.157 1.00 0.25 C ATOM 0 H LEU A 7 6.336 -1.261 3.932 1.00 0.11 H new ATOM 0 HA LEU A 7 6.691 -0.356 1.101 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.340 0.853 3.843 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.872 1.578 2.340 1.00 0.16 H new ATOM 0 HG LEU A 7 4.946 0.940 2.930 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.720 3.374 3.411 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.838 2.597 4.557 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.477 3.573 3.212 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.516 2.514 1.063 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.268 2.726 0.836 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.517 1.143 0.530 1.00 0.25 H new ATOM 134 N ASN A 8 8.989 -1.289 0.902 1.00 0.10 N ATOM 135 CA ASN A 8 10.393 -1.783 0.758 1.00 0.11 C ATOM 136 C ASN A 8 11.137 -0.782 -0.119 1.00 0.12 C ATOM 137 O ASN A 8 11.472 -1.063 -1.254 1.00 0.14 O ATOM 138 CB ASN A 8 10.383 -3.153 0.077 1.00 0.12 C ATOM 139 CG ASN A 8 9.800 -4.196 1.032 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.803 -4.007 2.231 1.00 0.18 O ATOM 141 ND2 ASN A 8 9.295 -5.297 0.545 1.00 0.17 N ATOM 0 H ASN A 8 8.462 -1.242 0.030 1.00 0.10 H new ATOM 0 HA ASN A 8 10.875 -1.879 1.731 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.791 -3.112 -0.838 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.396 -3.435 -0.211 1.00 0.12 H new ATOM 0 HD21 ASN A 8 8.903 -5.999 1.172 1.00 0.17 H new ATOM 0 HD22 ASN A 8 9.293 -5.455 -0.463 1.00 0.17 H new ATOM 148 N GLY A 9 11.410 0.382 0.400 1.00 0.14 N ATOM 149 CA GLY A 9 12.146 1.403 -0.395 1.00 0.18 C ATOM 150 C GLY A 9 13.636 1.085 -0.363 1.00 0.20 C ATOM 151 O GLY A 9 14.076 0.208 0.352 1.00 0.24 O ATOM 0 H GLY A 9 11.154 0.671 1.344 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.785 1.409 -1.424 1.00 0.18 H new ATOM 0 HA3 GLY A 9 11.966 2.398 0.012 1.00 0.18 H new ATOM 155 N LYS A 10 14.423 1.804 -1.110 1.00 0.24 N ATOM 156 CA LYS A 10 15.889 1.562 -1.092 1.00 0.30 C ATOM 157 C LYS A 10 16.411 1.911 0.302 1.00 0.34 C ATOM 158 O LYS A 10 17.259 1.238 0.854 1.00 0.52 O ATOM 159 CB LYS A 10 16.549 2.472 -2.127 1.00 0.38 C ATOM 160 CG LYS A 10 16.053 2.094 -3.521 1.00 1.13 C ATOM 161 CD LYS A 10 16.710 3.002 -4.560 1.00 1.51 C ATOM 162 CE LYS A 10 16.209 2.626 -5.954 1.00 2.19 C ATOM 163 NZ LYS A 10 14.759 2.954 -6.060 1.00 2.71 N ATOM 0 H LYS A 10 14.113 2.550 -1.733 1.00 0.24 H new ATOM 0 HA LYS A 10 16.114 0.522 -1.326 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.313 3.515 -1.915 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.633 2.374 -2.075 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.290 1.051 -3.732 1.00 1.13 H new ATOM 0 HG3 LYS A 10 14.969 2.191 -3.571 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.476 4.045 -4.347 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.794 2.902 -4.512 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.773 3.167 -6.714 1.00 2.19 H new ATOM 0 HE3 LYS A 10 16.368 1.563 -6.136 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 14.227 2.098 -6.316 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 14.417 3.314 -5.146 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 14.620 3.680 -6.792 1.00 2.71 H new ATOM 177 N THR A 11 15.894 2.976 0.865 1.00 0.41 N ATOM 178 CA THR A 11 16.329 3.419 2.228 1.00 0.53 C ATOM 179 C THR A 11 15.109 3.541 3.143 1.00 0.44 C ATOM 180 O THR A 11 15.236 3.630 4.349 1.00 0.49 O ATOM 181 CB THR A 11 17.014 4.783 2.120 1.00 0.71 C ATOM 182 OG1 THR A 11 16.106 5.722 1.561 1.00 0.78 O ATOM 183 CG2 THR A 11 18.249 4.670 1.223 1.00 0.92 C ATOM 0 H THR A 11 15.181 3.564 0.434 1.00 0.41 H new ATOM 0 HA THR A 11 17.023 2.687 2.642 1.00 0.53 H new ATOM 0 HB THR A 11 17.319 5.115 3.112 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.542 6.597 1.492 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.735 5.643 1.148 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.945 3.949 1.652 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.948 4.337 0.230 1.00 0.92 H new ATOM 191 N LEU A 12 13.924 3.549 2.584 1.00 0.33 N ATOM 192 CA LEU A 12 12.688 3.666 3.418 1.00 0.30 C ATOM 193 C LEU A 12 12.071 2.281 3.609 1.00 0.30 C ATOM 194 O LEU A 12 11.614 1.666 2.666 1.00 0.60 O ATOM 195 CB LEU A 12 11.691 4.589 2.699 1.00 0.35 C ATOM 196 CG LEU A 12 10.343 4.610 3.434 1.00 0.46 C ATOM 197 CD1 LEU A 12 10.544 5.039 4.894 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.414 5.608 2.734 1.00 0.55 C ATOM 0 H LEU A 12 13.759 3.479 1.580 1.00 0.33 H new ATOM 0 HA LEU A 12 12.933 4.083 4.395 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.097 5.599 2.645 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.547 4.248 1.674 1.00 0.35 H new ATOM 0 HG LEU A 12 9.905 3.612 3.417 1.00 0.46 H new ATOM 0 HD11 LEU A 12 9.582 5.050 5.406 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.211 4.335 5.392 1.00 0.53 H new ATOM 0 HD13 LEU A 12 10.982 6.037 4.923 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.453 5.632 3.247 1.00 0.55 H new ATOM 0 HD22 LEU A 12 9.863 6.601 2.758 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.265 5.302 1.699 1.00 0.55 H new ATOM 210 N LYS A 13 12.041 1.790 4.825 1.00 0.20 N ATOM 211 CA LYS A 13 11.438 0.445 5.091 1.00 0.18 C ATOM 212 C LYS A 13 10.455 0.555 6.254 1.00 0.21 C ATOM 213 O LYS A 13 10.771 1.073 7.307 1.00 0.29 O ATOM 214 CB LYS A 13 12.542 -0.556 5.455 1.00 0.20 C ATOM 215 CG LYS A 13 13.489 -0.769 4.250 1.00 0.28 C ATOM 216 CD LYS A 13 14.693 0.178 4.354 1.00 0.81 C ATOM 217 CE LYS A 13 15.432 0.219 3.012 1.00 1.32 C ATOM 218 NZ LYS A 13 15.347 -1.117 2.356 1.00 2.02 N ATOM 0 H LYS A 13 12.410 2.265 5.649 1.00 0.20 H new ATOM 0 HA LYS A 13 10.918 0.100 4.198 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.108 -0.189 6.311 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.098 -1.507 5.750 1.00 0.20 H new ATOM 0 HG2 LYS A 13 13.831 -1.804 4.224 1.00 0.28 H new ATOM 0 HG3 LYS A 13 12.952 -0.587 3.319 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.359 1.179 4.627 1.00 0.81 H new ATOM 0 HD3 LYS A 13 15.367 -0.159 5.142 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.994 0.981 2.367 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.475 0.494 3.168 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 16.150 -1.236 1.706 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.375 -1.862 3.081 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.457 -1.186 1.823 1.00 2.02 H new ATOM 232 N GLY A 14 9.266 0.068 6.067 1.00 0.19 N ATOM 233 CA GLY A 14 8.268 0.144 7.166 1.00 0.24 C ATOM 234 C GLY A 14 6.931 -0.431 6.708 1.00 0.20 C ATOM 235 O GLY A 14 6.797 -0.945 5.615 1.00 0.19 O ATOM 0 H GLY A 14 8.942 -0.377 5.208 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.630 -0.407 8.034 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.138 1.180 7.478 1.00 0.24 H new ATOM 239 N GLU A 15 5.936 -0.336 7.545 1.00 0.19 N ATOM 240 CA GLU A 15 4.589 -0.859 7.184 1.00 0.18 C ATOM 241 C GLU A 15 3.524 0.002 7.862 1.00 0.18 C ATOM 242 O GLU A 15 3.776 0.655 8.854 1.00 0.24 O ATOM 243 CB GLU A 15 4.466 -2.315 7.649 1.00 0.23 C ATOM 244 CG GLU A 15 4.659 -2.400 9.166 1.00 0.43 C ATOM 245 CD GLU A 15 4.541 -3.858 9.612 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.011 -4.649 8.851 1.00 1.51 O ATOM 247 OE2 GLU A 15 4.983 -4.157 10.709 1.00 1.68 O ATOM 0 H GLU A 15 5.999 0.085 8.472 1.00 0.19 H new ATOM 0 HA GLU A 15 4.450 -0.821 6.104 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.488 -2.711 7.376 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.211 -2.930 7.145 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.635 -2.001 9.442 1.00 0.43 H new ATOM 0 HG3 GLU A 15 3.911 -1.791 9.674 1.00 0.43 H new ATOM 254 N THR A 16 2.334 0.013 7.329 1.00 0.16 N ATOM 255 CA THR A 16 1.252 0.839 7.937 1.00 0.17 C ATOM 256 C THR A 16 -0.108 0.244 7.581 1.00 0.16 C ATOM 257 O THR A 16 -0.207 -0.680 6.800 1.00 0.25 O ATOM 258 CB THR A 16 1.342 2.275 7.412 1.00 0.18 C ATOM 259 OG1 THR A 16 0.258 3.034 7.929 1.00 0.34 O ATOM 260 CG2 THR A 16 1.285 2.277 5.882 1.00 0.30 C ATOM 0 H THR A 16 2.063 -0.514 6.499 1.00 0.16 H new ATOM 0 HA THR A 16 1.369 0.846 9.021 1.00 0.17 H new ATOM 0 HB THR A 16 2.285 2.717 7.733 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.314 3.954 7.596 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.350 3.302 5.517 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.119 1.698 5.486 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.346 1.833 5.552 1.00 0.30 H new ATOM 268 N THR A 17 -1.160 0.769 8.156 1.00 0.15 N ATOM 269 CA THR A 17 -2.529 0.245 7.870 1.00 0.14 C ATOM 270 C THR A 17 -3.490 1.422 7.707 1.00 0.15 C ATOM 271 O THR A 17 -3.231 2.518 8.163 1.00 0.21 O ATOM 272 CB THR A 17 -2.989 -0.625 9.042 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.189 0.194 10.185 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.923 -1.678 9.346 1.00 0.20 C ATOM 0 H THR A 17 -1.128 1.545 8.817 1.00 0.15 H new ATOM 0 HA THR A 17 -2.515 -0.349 6.956 1.00 0.14 H new ATOM 0 HB THR A 17 -3.923 -1.123 8.783 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.485 -0.360 10.937 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.251 -2.297 10.181 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.770 -2.305 8.467 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.987 -1.184 9.607 1.00 0.20 H new ATOM 282 N THR A 18 -4.598 1.202 7.060 1.00 0.13 N ATOM 283 CA THR A 18 -5.581 2.303 6.864 1.00 0.16 C ATOM 284 C THR A 18 -6.970 1.695 6.653 1.00 0.14 C ATOM 285 O THR A 18 -7.099 0.538 6.302 1.00 0.12 O ATOM 286 CB THR A 18 -5.174 3.145 5.641 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.867 4.385 5.676 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.522 2.410 4.338 1.00 0.18 C ATOM 0 H THR A 18 -4.867 0.304 6.657 1.00 0.13 H new ATOM 0 HA THR A 18 -5.600 2.949 7.741 1.00 0.16 H new ATOM 0 HB THR A 18 -4.098 3.313 5.673 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.610 4.925 4.900 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.227 3.021 3.485 1.00 0.18 H new ATOM 0 HG22 THR A 18 -4.991 1.459 4.304 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.596 2.227 4.299 1.00 0.18 H new ATOM 296 N GLU A 19 -8.009 2.462 6.858 1.00 0.17 N ATOM 297 CA GLU A 19 -9.396 1.936 6.670 1.00 0.19 C ATOM 298 C GLU A 19 -9.959 2.480 5.357 1.00 0.20 C ATOM 299 O GLU A 19 -9.847 3.654 5.065 1.00 0.28 O ATOM 300 CB GLU A 19 -10.276 2.403 7.835 1.00 0.27 C ATOM 301 CG GLU A 19 -11.641 1.707 7.774 1.00 1.13 C ATOM 302 CD GLU A 19 -12.504 2.340 6.679 1.00 1.66 C ATOM 303 OE1 GLU A 19 -12.213 3.460 6.289 1.00 2.22 O ATOM 304 OE2 GLU A 19 -13.444 1.693 6.248 1.00 2.16 O ATOM 0 H GLU A 19 -7.957 3.438 7.150 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.380 0.846 6.641 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.787 2.180 8.783 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.408 3.484 7.791 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -11.508 0.644 7.574 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -12.144 1.789 8.738 1.00 1.13 H new ATOM 311 N ALA A 20 -10.561 1.638 4.559 1.00 0.20 N ATOM 312 CA ALA A 20 -11.126 2.115 3.263 1.00 0.24 C ATOM 313 C ALA A 20 -12.339 1.258 2.884 1.00 0.28 C ATOM 314 O ALA A 20 -12.398 0.080 3.177 1.00 0.39 O ATOM 315 CB ALA A 20 -10.050 2.009 2.176 1.00 0.25 C ATOM 0 H ALA A 20 -10.686 0.643 4.748 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.443 3.154 3.359 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.457 2.356 1.226 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.193 2.625 2.451 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.734 0.971 2.077 1.00 0.25 H new ATOM 321 N VAL A 21 -13.312 1.851 2.250 1.00 0.27 N ATOM 322 CA VAL A 21 -14.536 1.090 1.865 1.00 0.33 C ATOM 323 C VAL A 21 -14.171 -0.051 0.914 1.00 0.29 C ATOM 324 O VAL A 21 -14.821 -1.078 0.893 1.00 0.38 O ATOM 325 CB VAL A 21 -15.518 2.028 1.162 1.00 0.39 C ATOM 326 CG1 VAL A 21 -15.875 3.187 2.094 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.871 2.576 -0.112 1.00 0.55 C ATOM 0 H VAL A 21 -13.313 2.835 1.980 1.00 0.27 H new ATOM 0 HA VAL A 21 -14.992 0.677 2.765 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.424 1.480 0.904 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.575 3.855 1.592 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.334 2.796 3.002 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -14.971 3.737 2.353 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.569 3.245 -0.616 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -13.965 3.124 0.147 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.618 1.749 -0.776 1.00 0.55 H new ATOM 337 N ASP A 22 -13.151 0.113 0.118 1.00 0.23 N ATOM 338 CA ASP A 22 -12.782 -0.976 -0.829 1.00 0.24 C ATOM 339 C ASP A 22 -11.331 -0.809 -1.282 1.00 0.20 C ATOM 340 O ASP A 22 -10.635 0.099 -0.869 1.00 0.26 O ATOM 341 CB ASP A 22 -13.707 -0.927 -2.047 1.00 0.27 C ATOM 342 CG ASP A 22 -13.539 0.413 -2.765 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.957 1.309 -2.177 1.00 0.98 O ATOM 344 OD2 ASP A 22 -13.996 0.519 -3.891 1.00 1.16 O ATOM 0 H ASP A 22 -12.562 0.945 0.082 1.00 0.23 H new ATOM 0 HA ASP A 22 -12.888 -1.937 -0.326 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.474 -1.747 -2.726 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.743 -1.056 -1.735 1.00 0.27 H new ATOM 349 N ALA A 23 -10.871 -1.697 -2.117 1.00 0.19 N ATOM 350 CA ALA A 23 -9.463 -1.627 -2.598 1.00 0.18 C ATOM 351 C ALA A 23 -9.260 -0.405 -3.499 1.00 0.19 C ATOM 352 O ALA A 23 -8.230 0.236 -3.456 1.00 0.26 O ATOM 353 CB ALA A 23 -9.142 -2.896 -3.388 1.00 0.23 C ATOM 0 H ALA A 23 -11.415 -2.475 -2.490 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.800 -1.540 -1.737 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.113 -2.852 -3.744 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.267 -3.767 -2.744 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.817 -2.975 -4.240 1.00 0.23 H new ATOM 359 N ALA A 24 -10.217 -0.082 -4.329 1.00 0.22 N ATOM 360 CA ALA A 24 -10.052 1.087 -5.242 1.00 0.24 C ATOM 361 C ALA A 24 -9.699 2.343 -4.443 1.00 0.22 C ATOM 362 O ALA A 24 -8.906 3.151 -4.884 1.00 0.27 O ATOM 363 CB ALA A 24 -11.350 1.322 -6.014 1.00 0.29 C ATOM 0 H ALA A 24 -11.105 -0.577 -4.414 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.242 0.874 -5.940 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.228 2.176 -6.680 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.590 0.435 -6.601 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.160 1.522 -5.312 1.00 0.29 H new ATOM 369 N THR A 25 -10.254 2.526 -3.268 1.00 0.20 N ATOM 370 CA THR A 25 -9.924 3.724 -2.450 1.00 0.21 C ATOM 371 C THR A 25 -8.523 3.580 -1.862 1.00 0.17 C ATOM 372 O THR A 25 -7.783 4.537 -1.748 1.00 0.23 O ATOM 373 CB THR A 25 -10.960 3.884 -1.333 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.254 2.610 -0.780 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.238 4.504 -1.908 1.00 0.36 C ATOM 0 H THR A 25 -10.926 1.888 -2.842 1.00 0.20 H new ATOM 0 HA THR A 25 -9.946 4.613 -3.081 1.00 0.21 H new ATOM 0 HB THR A 25 -10.563 4.535 -0.554 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.100 2.281 -1.148 1.00 0.44 H new ATOM 0 HG21 THR A 25 -12.976 4.618 -1.114 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.009 5.481 -2.334 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.640 3.854 -2.686 1.00 0.36 H new ATOM 383 N ALA A 26 -8.147 2.385 -1.498 1.00 0.12 N ATOM 384 CA ALA A 26 -6.791 2.170 -0.929 1.00 0.12 C ATOM 385 C ALA A 26 -5.765 2.600 -1.976 1.00 0.13 C ATOM 386 O ALA A 26 -4.749 3.189 -1.668 1.00 0.18 O ATOM 387 CB ALA A 26 -6.623 0.688 -0.595 1.00 0.12 C ATOM 0 H ALA A 26 -8.724 1.547 -1.571 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.651 2.752 -0.018 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.631 0.520 -0.177 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.379 0.391 0.132 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.740 0.095 -1.502 1.00 0.12 H new ATOM 393 N GLU A 27 -6.026 2.288 -3.202 1.00 0.13 N ATOM 394 CA GLU A 27 -5.056 2.662 -4.267 1.00 0.17 C ATOM 395 C GLU A 27 -4.826 4.177 -4.265 1.00 0.18 C ATOM 396 O GLU A 27 -3.704 4.637 -4.342 1.00 0.27 O ATOM 397 CB GLU A 27 -5.612 2.233 -5.626 1.00 0.21 C ATOM 398 CG GLU A 27 -5.591 0.708 -5.727 1.00 0.30 C ATOM 399 CD GLU A 27 -6.295 0.269 -7.011 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.815 1.131 -7.701 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.303 -0.920 -7.283 1.00 1.03 O ATOM 0 H GLU A 27 -6.860 1.794 -3.519 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.107 2.161 -4.079 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.630 2.602 -5.747 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.017 2.669 -6.428 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.562 0.347 -5.723 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.086 0.269 -4.861 1.00 0.30 H new ATOM 408 N LYS A 28 -5.869 4.961 -4.184 1.00 0.17 N ATOM 409 CA LYS A 28 -5.684 6.441 -4.188 1.00 0.21 C ATOM 410 C LYS A 28 -4.974 6.888 -2.906 1.00 0.19 C ATOM 411 O LYS A 28 -4.132 7.765 -2.923 1.00 0.23 O ATOM 412 CB LYS A 28 -7.051 7.127 -4.249 1.00 0.28 C ATOM 413 CG LYS A 28 -7.789 6.710 -5.523 1.00 1.25 C ATOM 414 CD LYS A 28 -9.153 7.405 -5.567 1.00 1.32 C ATOM 415 CE LYS A 28 -9.916 6.974 -6.822 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.389 7.705 -8.007 1.00 2.67 N ATOM 0 H LYS A 28 -6.836 4.642 -4.116 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.083 6.715 -5.055 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.641 6.859 -3.373 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -6.925 8.210 -4.229 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.202 6.979 -6.402 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.918 5.628 -5.545 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.728 7.153 -4.676 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.020 8.487 -5.565 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.813 5.899 -6.971 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.980 7.178 -6.700 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -9.921 7.422 -8.854 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.494 8.729 -7.858 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -8.383 7.475 -8.137 1.00 2.67 H new ATOM 430 N VAL A 29 -5.331 6.314 -1.789 1.00 0.18 N ATOM 431 CA VAL A 29 -4.704 6.731 -0.501 1.00 0.18 C ATOM 432 C VAL A 29 -3.234 6.299 -0.444 1.00 0.15 C ATOM 433 O VAL A 29 -2.357 7.102 -0.191 1.00 0.18 O ATOM 434 CB VAL A 29 -5.478 6.085 0.656 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.721 6.285 1.974 1.00 0.20 C ATOM 436 CG2 VAL A 29 -6.861 6.734 0.759 1.00 0.23 C ATOM 0 H VAL A 29 -6.029 5.575 -1.712 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.742 7.817 -0.421 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.582 5.017 0.466 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.279 5.823 2.788 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.736 5.824 1.902 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.609 7.351 2.171 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.416 6.279 1.579 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.749 7.802 0.945 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.404 6.583 -0.174 1.00 0.23 H new ATOM 446 N PHE A 30 -2.953 5.045 -0.653 1.00 0.10 N ATOM 447 CA PHE A 30 -1.535 4.594 -0.582 1.00 0.09 C ATOM 448 C PHE A 30 -0.719 5.195 -1.729 1.00 0.10 C ATOM 449 O PHE A 30 0.418 5.583 -1.547 1.00 0.15 O ATOM 450 CB PHE A 30 -1.454 3.065 -0.658 1.00 0.10 C ATOM 451 CG PHE A 30 -1.948 2.432 0.636 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.324 2.728 1.863 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.021 1.532 0.606 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.777 2.125 3.043 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.471 0.932 1.789 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.848 1.229 3.005 1.00 0.10 C ATOM 0 H PHE A 30 -3.635 4.318 -0.868 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.124 4.933 0.369 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.052 2.706 -1.495 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.425 2.760 -0.848 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.496 3.420 1.894 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.503 1.300 -0.332 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.298 2.353 3.984 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.299 0.240 1.762 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.195 0.765 3.916 1.00 0.10 H new ATOM 466 N LYS A 31 -1.271 5.270 -2.908 1.00 0.10 N ATOM 467 CA LYS A 31 -0.500 5.838 -4.048 1.00 0.12 C ATOM 468 C LYS A 31 -0.115 7.286 -3.747 1.00 0.13 C ATOM 469 O LYS A 31 1.013 7.691 -3.948 1.00 0.16 O ATOM 470 CB LYS A 31 -1.355 5.779 -5.319 1.00 0.13 C ATOM 471 CG LYS A 31 -0.591 6.358 -6.521 1.00 0.21 C ATOM 472 CD LYS A 31 0.698 5.561 -6.774 1.00 0.67 C ATOM 473 CE LYS A 31 1.181 5.804 -8.206 1.00 1.32 C ATOM 474 NZ LYS A 31 1.530 7.243 -8.372 1.00 2.07 N ATOM 0 H LYS A 31 -2.218 4.964 -3.131 1.00 0.10 H new ATOM 0 HA LYS A 31 0.409 5.256 -4.195 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.637 4.746 -5.525 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.279 6.337 -5.167 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -1.223 6.330 -7.409 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -0.348 7.404 -6.335 1.00 0.21 H new ATOM 0 HD2 LYS A 31 1.468 5.862 -6.064 1.00 0.67 H new ATOM 0 HD3 LYS A 31 0.517 4.498 -6.616 1.00 0.67 H new ATOM 0 HE2 LYS A 31 2.049 5.181 -8.420 1.00 1.32 H new ATOM 0 HE3 LYS A 31 0.404 5.522 -8.917 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 0.803 7.712 -8.949 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.578 7.699 -7.438 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 2.453 7.324 -8.844 1.00 2.07 H new ATOM 488 N GLN A 32 -1.040 8.075 -3.268 1.00 0.13 N ATOM 489 CA GLN A 32 -0.715 9.493 -2.957 1.00 0.16 C ATOM 490 C GLN A 32 0.254 9.528 -1.777 1.00 0.16 C ATOM 491 O GLN A 32 1.223 10.261 -1.769 1.00 0.19 O ATOM 492 CB GLN A 32 -2.001 10.238 -2.592 1.00 0.19 C ATOM 493 CG GLN A 32 -1.697 11.723 -2.389 1.00 0.28 C ATOM 494 CD GLN A 32 -2.987 12.461 -2.034 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.069 11.976 -2.297 1.00 1.84 O ATOM 496 NE2 GLN A 32 -2.918 13.621 -1.441 1.00 1.77 N ATOM 0 H GLN A 32 -2.003 7.798 -3.080 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.257 9.972 -3.823 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.742 10.113 -3.382 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.431 9.817 -1.683 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -0.962 11.850 -1.594 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -1.262 12.144 -3.296 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -2.009 14.028 -1.220 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -3.773 14.121 -1.198 1.00 1.77 H new ATOM 505 N TYR A 33 0.003 8.722 -0.782 1.00 0.14 N ATOM 506 CA TYR A 33 0.907 8.681 0.397 1.00 0.15 C ATOM 507 C TYR A 33 2.312 8.278 -0.048 1.00 0.16 C ATOM 508 O TYR A 33 3.295 8.869 0.353 1.00 0.19 O ATOM 509 CB TYR A 33 0.373 7.666 1.409 1.00 0.17 C ATOM 510 CG TYR A 33 1.304 7.593 2.594 1.00 0.19 C ATOM 511 CD1 TYR A 33 1.125 8.458 3.681 1.00 0.21 C ATOM 512 CD2 TYR A 33 2.350 6.663 2.604 1.00 0.22 C ATOM 513 CE1 TYR A 33 1.992 8.390 4.779 1.00 0.24 C ATOM 514 CE2 TYR A 33 3.216 6.595 3.699 1.00 0.25 C ATOM 515 CZ TYR A 33 3.038 7.458 4.788 1.00 0.26 C ATOM 516 OH TYR A 33 3.892 7.391 5.870 1.00 0.30 O ATOM 0 H TYR A 33 -0.794 8.088 -0.737 1.00 0.14 H new ATOM 0 HA TYR A 33 0.948 9.667 0.860 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.626 7.955 1.736 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.284 6.685 0.943 1.00 0.17 H new ATOM 0 HD1 TYR A 33 0.319 9.177 3.673 1.00 0.21 H new ATOM 0 HD2 TYR A 33 2.488 5.997 1.765 1.00 0.22 H new ATOM 0 HE1 TYR A 33 1.854 9.056 5.618 1.00 0.24 H new ATOM 0 HE2 TYR A 33 4.023 5.877 3.706 1.00 0.25 H new ATOM 0 HH TYR A 33 4.560 6.691 5.716 1.00 0.30 H new ATOM 526 N ALA A 34 2.413 7.278 -0.878 1.00 0.15 N ATOM 527 CA ALA A 34 3.752 6.837 -1.354 1.00 0.18 C ATOM 528 C ALA A 34 4.421 7.978 -2.127 1.00 0.20 C ATOM 529 O ALA A 34 5.594 8.247 -1.964 1.00 0.25 O ATOM 530 CB ALA A 34 3.582 5.617 -2.264 1.00 0.20 C ATOM 0 H ALA A 34 1.625 6.747 -1.247 1.00 0.15 H new ATOM 0 HA ALA A 34 4.379 6.570 -0.503 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.559 5.288 -2.617 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.107 4.810 -1.706 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.959 5.884 -3.118 1.00 0.20 H new ATOM 536 N ASN A 35 3.682 8.646 -2.968 1.00 0.20 N ATOM 537 CA ASN A 35 4.280 9.765 -3.749 1.00 0.25 C ATOM 538 C ASN A 35 4.751 10.851 -2.782 1.00 0.26 C ATOM 539 O ASN A 35 5.799 11.443 -2.959 1.00 0.33 O ATOM 540 CB ASN A 35 3.229 10.345 -4.698 1.00 0.29 C ATOM 541 CG ASN A 35 2.922 9.342 -5.818 1.00 0.48 C ATOM 542 OD1 ASN A 35 1.888 9.425 -6.451 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.776 8.393 -6.095 1.00 1.23 N ATOM 0 H ASN A 35 2.694 8.467 -3.148 1.00 0.20 H new ATOM 0 HA ASN A 35 5.126 9.398 -4.331 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.318 10.577 -4.147 1.00 0.29 H new ATOM 0 HB3 ASN A 35 3.590 11.281 -5.125 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.573 7.726 -6.840 1.00 1.23 H new ATOM 0 HD22 ASN A 35 4.645 8.319 -5.567 1.00 1.23 H new ATOM 550 N ASP A 36 3.986 11.120 -1.760 1.00 0.26 N ATOM 551 CA ASP A 36 4.384 12.170 -0.780 1.00 0.30 C ATOM 552 C ASP A 36 5.690 11.761 -0.099 1.00 0.32 C ATOM 553 O ASP A 36 6.436 12.589 0.385 1.00 0.45 O ATOM 554 CB ASP A 36 3.286 12.319 0.275 1.00 0.38 C ATOM 555 CG ASP A 36 2.053 12.961 -0.362 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.212 13.640 -1.363 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.968 12.759 0.160 1.00 1.19 O ATOM 0 H ASP A 36 3.100 10.656 -1.561 1.00 0.26 H new ATOM 0 HA ASP A 36 4.525 13.119 -1.298 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.029 11.344 0.689 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.642 12.932 1.103 1.00 0.38 H new ATOM 562 N ASN A 37 5.973 10.486 -0.056 1.00 0.33 N ATOM 563 CA ASN A 37 7.228 10.009 0.594 1.00 0.40 C ATOM 564 C ASN A 37 8.296 9.790 -0.476 1.00 0.42 C ATOM 565 O ASN A 37 9.344 9.235 -0.215 1.00 0.59 O ATOM 566 CB ASN A 37 6.957 8.686 1.313 1.00 0.43 C ATOM 567 CG ASN A 37 6.056 8.939 2.522 1.00 0.48 C ATOM 568 OD1 ASN A 37 6.410 9.683 3.414 1.00 0.64 O ATOM 569 ND2 ASN A 37 4.895 8.348 2.586 1.00 0.59 N ATOM 0 H ASN A 37 5.384 9.750 -0.446 1.00 0.33 H new ATOM 0 HA ASN A 37 7.573 10.752 1.313 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.481 7.981 0.632 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.896 8.235 1.634 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.283 8.511 3.386 1.00 0.59 H new ATOM 0 HD22 ASN A 37 4.599 7.723 1.836 1.00 0.59 H new ATOM 576 N GLY A 38 8.045 10.223 -1.682 1.00 0.32 N ATOM 577 CA GLY A 38 9.051 10.039 -2.762 1.00 0.38 C ATOM 578 C GLY A 38 9.247 8.547 -3.021 1.00 0.39 C ATOM 579 O GLY A 38 10.344 8.094 -3.280 1.00 0.72 O ATOM 0 H GLY A 38 7.186 10.696 -1.964 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.719 10.537 -3.673 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.997 10.497 -2.475 1.00 0.38 H new ATOM 583 N VAL A 39 8.192 7.775 -2.943 1.00 0.24 N ATOM 584 CA VAL A 39 8.295 6.300 -3.172 1.00 0.22 C ATOM 585 C VAL A 39 7.614 5.930 -4.490 1.00 0.25 C ATOM 586 O VAL A 39 6.444 6.194 -4.693 1.00 0.40 O ATOM 587 CB VAL A 39 7.589 5.571 -2.026 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.684 4.061 -2.242 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.260 5.936 -0.702 1.00 0.32 C ATOM 0 H VAL A 39 7.252 8.108 -2.728 1.00 0.24 H new ATOM 0 HA VAL A 39 9.345 6.012 -3.215 1.00 0.22 H new ATOM 0 HB VAL A 39 6.541 5.868 -2.000 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.181 3.544 -1.425 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.207 3.798 -3.186 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.732 3.763 -2.269 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.758 5.418 0.115 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.308 5.639 -0.731 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.193 7.012 -0.545 1.00 0.32 H new ATOM 599 N ASP A 40 8.332 5.295 -5.381 1.00 0.27 N ATOM 600 CA ASP A 40 7.744 4.868 -6.686 1.00 0.29 C ATOM 601 C ASP A 40 8.293 3.483 -7.025 1.00 0.26 C ATOM 602 O ASP A 40 9.420 3.163 -6.711 1.00 0.36 O ATOM 603 CB ASP A 40 8.133 5.863 -7.783 1.00 0.39 C ATOM 604 CG ASP A 40 7.339 7.159 -7.605 1.00 0.66 C ATOM 605 OD1 ASP A 40 6.371 7.141 -6.863 1.00 1.33 O ATOM 606 OD2 ASP A 40 7.711 8.147 -8.216 1.00 1.21 O ATOM 0 H ASP A 40 9.315 5.051 -5.257 1.00 0.27 H new ATOM 0 HA ASP A 40 6.657 4.836 -6.616 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.202 6.070 -7.738 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.933 5.434 -8.765 1.00 0.39 H new ATOM 611 N GLY A 41 7.521 2.661 -7.671 1.00 0.20 N ATOM 612 CA GLY A 41 8.037 1.308 -8.023 1.00 0.22 C ATOM 613 C GLY A 41 6.921 0.462 -8.626 1.00 0.18 C ATOM 614 O GLY A 41 5.950 0.972 -9.148 1.00 0.26 O ATOM 0 H GLY A 41 6.566 2.861 -7.969 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.860 1.397 -8.732 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.434 0.819 -7.134 1.00 0.22 H new ATOM 618 N GLU A 42 7.044 -0.835 -8.533 1.00 0.13 N ATOM 619 CA GLU A 42 5.986 -1.731 -9.070 1.00 0.15 C ATOM 620 C GLU A 42 4.951 -1.945 -7.969 1.00 0.14 C ATOM 621 O GLU A 42 5.292 -2.249 -6.843 1.00 0.18 O ATOM 622 CB GLU A 42 6.602 -3.074 -9.459 1.00 0.21 C ATOM 623 CG GLU A 42 7.494 -2.895 -10.690 1.00 0.31 C ATOM 624 CD GLU A 42 8.149 -4.230 -11.044 1.00 1.28 C ATOM 625 OE1 GLU A 42 7.904 -5.194 -10.337 1.00 1.98 O ATOM 626 OE2 GLU A 42 8.887 -4.266 -12.014 1.00 2.07 O ATOM 0 H GLU A 42 7.837 -1.312 -8.105 1.00 0.13 H new ATOM 0 HA GLU A 42 5.522 -1.288 -9.951 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.186 -3.471 -8.629 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.815 -3.798 -9.670 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.903 -2.534 -11.531 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.259 -2.144 -10.492 1.00 0.31 H new ATOM 633 N TRP A 43 3.694 -1.775 -8.274 1.00 0.13 N ATOM 634 CA TRP A 43 2.630 -1.949 -7.237 1.00 0.11 C ATOM 635 C TRP A 43 1.924 -3.289 -7.417 1.00 0.11 C ATOM 636 O TRP A 43 1.622 -3.705 -8.517 1.00 0.13 O ATOM 637 CB TRP A 43 1.612 -0.814 -7.376 1.00 0.12 C ATOM 638 CG TRP A 43 2.189 0.437 -6.802 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.065 1.253 -7.431 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.951 1.021 -5.492 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.376 2.306 -6.589 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.711 2.206 -5.382 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.153 0.638 -4.401 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.681 2.985 -4.227 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.119 1.420 -3.237 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.881 2.591 -3.150 1.00 0.12 C ATOM 0 H TRP A 43 3.353 -1.522 -9.201 1.00 0.13 H new ATOM 0 HA TRP A 43 3.087 -1.926 -6.248 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.359 -0.663 -8.425 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.688 -1.073 -6.859 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.457 1.107 -8.427 1.00 0.13 H new ATOM 0 HE1 TRP A 43 4.017 3.062 -6.830 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.562 -0.264 -4.459 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.272 3.887 -4.164 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.502 1.117 -2.404 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.851 3.190 -2.252 1.00 0.12 H new ATOM 657 N THR A 44 1.645 -3.959 -6.328 1.00 0.10 N ATOM 658 CA THR A 44 0.939 -5.274 -6.397 1.00 0.10 C ATOM 659 C THR A 44 -0.129 -5.306 -5.299 1.00 0.11 C ATOM 660 O THR A 44 0.012 -4.670 -4.273 1.00 0.22 O ATOM 661 CB THR A 44 1.945 -6.406 -6.171 1.00 0.12 C ATOM 662 OG1 THR A 44 2.407 -6.366 -4.827 1.00 0.22 O ATOM 663 CG2 THR A 44 3.127 -6.235 -7.126 1.00 0.22 C ATOM 0 H THR A 44 1.879 -3.648 -5.385 1.00 0.10 H new ATOM 0 HA THR A 44 0.475 -5.403 -7.375 1.00 0.10 H new ATOM 0 HB THR A 44 1.464 -7.366 -6.360 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.698 -5.456 -4.608 1.00 0.22 H new ATOM 0 HG21 THR A 44 3.844 -7.040 -6.966 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.770 -6.266 -8.156 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.611 -5.276 -6.938 1.00 0.22 H new ATOM 671 N TYR A 45 -1.206 -6.017 -5.519 1.00 0.09 N ATOM 672 CA TYR A 45 -2.305 -6.066 -4.500 1.00 0.09 C ATOM 673 C TYR A 45 -2.795 -7.504 -4.319 1.00 0.10 C ATOM 674 O TYR A 45 -2.984 -8.234 -5.272 1.00 0.10 O ATOM 675 CB TYR A 45 -3.461 -5.181 -4.983 1.00 0.10 C ATOM 676 CG TYR A 45 -4.672 -5.375 -4.096 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.668 -4.875 -2.788 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.799 -6.054 -4.580 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.786 -5.053 -1.967 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.918 -6.231 -3.759 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.912 -5.729 -2.452 1.00 0.11 C ATOM 682 OH TYR A 45 -8.015 -5.902 -1.642 1.00 0.12 O ATOM 0 H TYR A 45 -1.374 -6.567 -6.361 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.932 -5.705 -3.542 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.157 -4.134 -4.972 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.713 -5.429 -6.014 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.801 -4.352 -2.413 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.803 -6.441 -5.588 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.781 -4.669 -0.958 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.786 -6.754 -4.133 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.708 -6.390 -2.133 1.00 0.12 H new ATOM 692 N ASP A 46 -3.014 -7.905 -3.088 1.00 0.10 N ATOM 693 CA ASP A 46 -3.509 -9.288 -2.805 1.00 0.12 C ATOM 694 C ASP A 46 -4.940 -9.202 -2.264 1.00 0.13 C ATOM 695 O ASP A 46 -5.169 -8.752 -1.158 1.00 0.19 O ATOM 696 CB ASP A 46 -2.608 -9.937 -1.751 1.00 0.13 C ATOM 697 CG ASP A 46 -3.099 -11.355 -1.455 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.189 -11.687 -1.891 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.378 -12.085 -0.795 1.00 0.21 O ATOM 0 H ASP A 46 -2.869 -7.326 -2.261 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.493 -9.884 -3.717 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.578 -9.965 -2.107 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.613 -9.342 -0.838 1.00 0.13 H new ATOM 704 N ASP A 47 -5.903 -9.630 -3.033 1.00 0.17 N ATOM 705 CA ASP A 47 -7.324 -9.580 -2.582 1.00 0.20 C ATOM 706 C ASP A 47 -7.543 -10.550 -1.416 1.00 0.22 C ATOM 707 O ASP A 47 -8.350 -10.313 -0.539 1.00 0.31 O ATOM 708 CB ASP A 47 -8.233 -9.968 -3.752 1.00 0.26 C ATOM 709 CG ASP A 47 -9.700 -9.806 -3.350 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.978 -9.842 -2.164 1.00 1.16 O ATOM 711 OD2 ASP A 47 -10.521 -9.645 -4.237 1.00 1.14 O ATOM 0 H ASP A 47 -5.765 -10.017 -3.966 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.561 -8.570 -2.247 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -8.013 -9.342 -4.617 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.040 -10.999 -4.047 1.00 0.26 H new ATOM 716 N ALA A 48 -6.833 -11.643 -1.402 1.00 0.21 N ATOM 717 CA ALA A 48 -7.002 -12.636 -0.302 1.00 0.23 C ATOM 718 C ALA A 48 -6.598 -12.015 1.038 1.00 0.22 C ATOM 719 O ALA A 48 -7.222 -12.250 2.054 1.00 0.30 O ATOM 720 CB ALA A 48 -6.120 -13.854 -0.581 1.00 0.29 C ATOM 0 H ALA A 48 -6.140 -11.893 -2.107 1.00 0.21 H new ATOM 0 HA ALA A 48 -8.048 -12.938 -0.253 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.241 -14.582 0.221 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.413 -14.306 -1.529 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -5.077 -13.543 -0.635 1.00 0.29 H new ATOM 726 N THR A 49 -5.549 -11.233 1.044 1.00 0.19 N ATOM 727 CA THR A 49 -5.076 -10.597 2.317 1.00 0.21 C ATOM 728 C THR A 49 -5.375 -9.098 2.308 1.00 0.18 C ATOM 729 O THR A 49 -5.064 -8.396 3.249 1.00 0.20 O ATOM 730 CB THR A 49 -3.566 -10.806 2.451 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.912 -10.263 1.314 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.265 -12.302 2.553 1.00 0.42 C ATOM 0 H THR A 49 -4.995 -11.005 0.219 1.00 0.19 H new ATOM 0 HA THR A 49 -5.597 -11.057 3.157 1.00 0.21 H new ATOM 0 HB THR A 49 -3.206 -10.304 3.349 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.945 -10.395 1.399 1.00 0.38 H new ATOM 0 HG21 THR A 49 -2.189 -12.451 2.648 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.768 -12.715 3.427 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.623 -12.807 1.656 1.00 0.42 H new ATOM 740 N LYS A 50 -5.970 -8.590 1.261 1.00 0.15 N ATOM 741 CA LYS A 50 -6.269 -7.127 1.225 1.00 0.14 C ATOM 742 C LYS A 50 -4.995 -6.365 1.589 1.00 0.13 C ATOM 743 O LYS A 50 -5.020 -5.416 2.348 1.00 0.16 O ATOM 744 CB LYS A 50 -7.364 -6.797 2.237 1.00 0.18 C ATOM 745 CG LYS A 50 -8.670 -7.484 1.822 1.00 0.29 C ATOM 746 CD LYS A 50 -9.818 -7.025 2.730 1.00 0.81 C ATOM 747 CE LYS A 50 -9.743 -7.741 4.085 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.943 -7.388 4.895 1.00 2.16 N ATOM 0 H LYS A 50 -6.259 -9.117 0.437 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.610 -6.842 0.230 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -7.066 -7.129 3.232 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.510 -5.718 2.292 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.901 -7.247 0.783 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.557 -8.566 1.885 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.765 -5.946 2.877 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -10.775 -7.235 2.252 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -9.694 -8.820 3.937 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -8.835 -7.450 4.613 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -10.896 -7.872 5.814 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -10.970 -6.359 5.046 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.802 -7.686 4.391 1.00 2.16 H new ATOM 762 N THR A 51 -3.880 -6.806 1.070 1.00 0.11 N ATOM 763 CA THR A 51 -2.573 -6.154 1.396 1.00 0.11 C ATOM 764 C THR A 51 -1.928 -5.599 0.128 1.00 0.09 C ATOM 765 O THR A 51 -1.794 -6.279 -0.869 1.00 0.09 O ATOM 766 CB THR A 51 -1.638 -7.195 2.017 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.228 -7.708 3.203 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.295 -6.545 2.354 1.00 0.23 C ATOM 0 H THR A 51 -3.816 -7.596 0.429 1.00 0.11 H new ATOM 0 HA THR A 51 -2.747 -5.336 2.095 1.00 0.11 H new ATOM 0 HB THR A 51 -1.476 -8.007 1.308 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.163 -7.943 3.028 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.368 -7.288 2.796 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.157 -6.151 1.444 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.452 -5.732 3.063 1.00 0.23 H new ATOM 776 N PHE A 52 -1.500 -4.367 0.181 1.00 0.07 N ATOM 777 CA PHE A 52 -0.823 -3.740 -0.989 1.00 0.07 C ATOM 778 C PHE A 52 0.682 -3.794 -0.733 1.00 0.07 C ATOM 779 O PHE A 52 1.124 -3.563 0.373 1.00 0.09 O ATOM 780 CB PHE A 52 -1.247 -2.267 -1.096 1.00 0.07 C ATOM 781 CG PHE A 52 -2.602 -2.144 -1.748 1.00 0.07 C ATOM 782 CD1 PHE A 52 -3.762 -2.157 -0.964 1.00 0.08 C ATOM 783 CD2 PHE A 52 -2.696 -1.995 -3.136 1.00 0.08 C ATOM 784 CE1 PHE A 52 -5.017 -2.021 -1.571 1.00 0.09 C ATOM 785 CE2 PHE A 52 -3.950 -1.854 -3.742 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.111 -1.867 -2.960 1.00 0.09 C ATOM 0 H PHE A 52 -1.592 -3.761 0.996 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.088 -4.263 -1.908 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.275 -1.819 -0.103 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.508 -1.713 -1.675 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -3.689 -2.272 0.107 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -1.801 -1.989 -3.740 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -5.913 -2.035 -0.968 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -4.022 -1.735 -4.813 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.079 -1.758 -3.427 1.00 0.09 H new ATOM 796 N THR A 53 1.480 -4.091 -1.725 1.00 0.07 N ATOM 797 CA THR A 53 2.961 -4.144 -1.518 1.00 0.08 C ATOM 798 C THR A 53 3.631 -3.352 -2.636 1.00 0.09 C ATOM 799 O THR A 53 3.320 -3.522 -3.799 1.00 0.13 O ATOM 800 CB THR A 53 3.434 -5.599 -1.567 1.00 0.10 C ATOM 801 OG1 THR A 53 2.732 -6.357 -0.590 1.00 0.14 O ATOM 802 CG2 THR A 53 4.934 -5.660 -1.279 1.00 0.12 C ATOM 0 H THR A 53 1.170 -4.300 -2.674 1.00 0.07 H new ATOM 0 HA THR A 53 3.220 -3.719 -0.548 1.00 0.08 H new ATOM 0 HB THR A 53 3.239 -6.011 -2.557 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.033 -7.289 -0.621 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.269 -6.697 -1.314 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.472 -5.079 -2.028 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.132 -5.248 -0.289 1.00 0.12 H new ATOM 810 N VAL A 54 4.551 -2.493 -2.288 1.00 0.09 N ATOM 811 CA VAL A 54 5.266 -1.678 -3.320 1.00 0.10 C ATOM 812 C VAL A 54 6.770 -1.943 -3.192 1.00 0.11 C ATOM 813 O VAL A 54 7.325 -1.884 -2.111 1.00 0.11 O ATOM 814 CB VAL A 54 4.947 -0.188 -3.095 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.776 0.378 -1.936 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.251 0.601 -4.371 1.00 0.12 C ATOM 0 H VAL A 54 4.842 -2.318 -1.326 1.00 0.09 H new ATOM 0 HA VAL A 54 4.942 -1.951 -4.324 1.00 0.10 H new ATOM 0 HB VAL A 54 3.890 -0.096 -2.845 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.534 1.431 -1.796 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.547 -0.172 -1.023 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.837 0.277 -2.164 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.025 1.655 -4.210 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.305 0.491 -4.624 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.640 0.220 -5.189 1.00 0.12 H new ATOM 826 N THR A 55 7.427 -2.250 -4.285 1.00 0.12 N ATOM 827 CA THR A 55 8.898 -2.540 -4.236 1.00 0.14 C ATOM 828 C THR A 55 9.659 -1.551 -5.119 1.00 0.14 C ATOM 829 O THR A 55 9.352 -1.377 -6.282 1.00 0.18 O ATOM 830 CB THR A 55 9.138 -3.960 -4.757 1.00 0.18 C ATOM 831 OG1 THR A 55 8.436 -4.888 -3.942 1.00 0.29 O ATOM 832 CG2 THR A 55 10.634 -4.277 -4.721 1.00 0.21 C ATOM 0 H THR A 55 7.007 -2.313 -5.213 1.00 0.12 H new ATOM 0 HA THR A 55 9.250 -2.446 -3.209 1.00 0.14 H new ATOM 0 HB THR A 55 8.780 -4.033 -5.784 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.588 -5.797 -4.276 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.801 -5.288 -5.092 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.172 -3.567 -5.349 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.997 -4.203 -3.696 1.00 0.21 H new ATOM 840 N GLU A 56 10.653 -0.903 -4.572 1.00 0.13 N ATOM 841 CA GLU A 56 11.445 0.079 -5.368 1.00 0.15 C ATOM 842 C GLU A 56 12.538 -0.663 -6.141 1.00 0.18 C ATOM 843 O GLU A 56 12.749 -0.330 -7.295 1.00 1.12 O ATOM 844 CB GLU A 56 12.089 1.099 -4.415 1.00 0.18 C ATOM 845 CG GLU A 56 11.063 2.171 -4.030 1.00 0.22 C ATOM 846 CD GLU A 56 9.795 1.502 -3.495 1.00 1.20 C ATOM 847 OE1 GLU A 56 9.922 0.591 -2.694 1.00 1.95 O ATOM 848 OE2 GLU A 56 8.719 1.918 -3.891 1.00 1.84 O ATOM 849 OXT GLU A 56 13.145 -1.552 -5.566 1.00 1.10 O ATOM 0 H GLU A 56 10.952 -1.013 -3.603 1.00 0.13 H new ATOM 0 HA GLU A 56 10.793 0.598 -6.070 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.454 0.594 -3.521 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.951 1.563 -4.893 1.00 0.18 H new ATOM 0 HG2 GLU A 56 11.482 2.835 -3.274 1.00 0.22 H new ATOM 0 HG3 GLU A 56 10.823 2.787 -4.897 1.00 0.22 H new