USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 459 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00448) USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= 2.1 (180deg=1.97) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 1.02 (180deg=1.02) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 30:sc= -0.104 USER MOD Single : A 23 TYR OH : rot 125:sc= 1.05 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 175:sc=-0.00023 (180deg=-0.0268) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot -153:sc= 1.1 USER MOD Single : A 36 SER OG : rot -78:sc= 0.713 USER MOD Single : A 41 ASN : amide:sc= -1.01 K(o=-1,f=-7.7!) USER MOD Single : A 43 ASN : amide:sc= 2.75 K(o=2.7,f=-6.4!) USER MOD Single : A 46 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.026) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.669 USER MOD Single : A 54 THR OG1 : rot 82:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.525 -8.396 6.577 1.00 0.63 N ATOM 12 CA ALA A 2 6.079 -9.453 5.679 1.00 0.65 C ATOM 13 C ALA A 2 6.568 -9.057 4.282 1.00 0.69 C ATOM 14 O ALA A 2 6.788 -7.869 4.054 1.00 0.98 O ATOM 15 CB ALA A 2 4.549 -9.537 5.725 1.00 0.98 C ATOM 0 HA ALA A 2 6.471 -10.431 5.958 1.00 0.65 H new ATOM 0 HB1 ALA A 2 4.208 -10.326 5.055 1.00 0.98 H new ATOM 0 HB2 ALA A 2 4.227 -9.760 6.742 1.00 0.98 H new ATOM 0 HB3 ALA A 2 4.123 -8.584 5.410 1.00 0.98 H new ATOM 21 N LYS A 3 6.781 -10.008 3.361 1.00 0.68 N ATOM 22 CA LYS A 3 7.650 -9.747 2.206 1.00 0.62 C ATOM 23 C LYS A 3 7.075 -8.620 1.363 1.00 0.57 C ATOM 24 O LYS A 3 7.804 -7.755 0.877 1.00 0.59 O ATOM 25 CB LYS A 3 7.867 -11.025 1.368 1.00 0.83 C ATOM 26 CG LYS A 3 9.326 -11.528 1.416 1.00 0.74 C ATOM 27 CD LYS A 3 9.386 -13.073 1.456 1.00 1.58 C ATOM 28 CE LYS A 3 10.612 -13.575 2.244 1.00 2.37 C ATOM 29 NZ LYS A 3 10.644 -15.050 2.372 1.00 3.37 N ATOM 0 H LYS A 3 6.374 -10.943 3.391 1.00 0.68 H new ATOM 0 HA LYS A 3 8.628 -9.435 2.573 1.00 0.62 H new ATOM 0 HB2 LYS A 3 7.204 -11.810 1.732 1.00 0.83 H new ATOM 0 HB3 LYS A 3 7.589 -10.827 0.333 1.00 0.83 H new ATOM 0 HG2 LYS A 3 9.868 -11.163 0.543 1.00 0.74 H new ATOM 0 HG3 LYS A 3 9.825 -11.120 2.295 1.00 0.74 H new ATOM 0 HD2 LYS A 3 8.476 -13.461 1.913 1.00 1.58 H new ATOM 0 HD3 LYS A 3 9.423 -13.462 0.439 1.00 1.58 H new ATOM 0 HE2 LYS A 3 11.521 -13.238 1.747 1.00 2.37 H new ATOM 0 HE3 LYS A 3 10.608 -13.128 3.238 1.00 2.37 H new ATOM 0 HZ1 LYS A 3 11.488 -15.334 2.910 1.00 3.37 H new ATOM 0 HZ2 LYS A 3 9.791 -15.374 2.871 1.00 3.37 H new ATOM 0 HZ3 LYS A 3 10.676 -15.480 1.426 1.00 3.37 H new ATOM 43 N TYR A 4 5.750 -8.629 1.233 1.00 0.52 N ATOM 44 CA TYR A 4 5.042 -7.630 0.470 1.00 0.56 C ATOM 45 C TYR A 4 5.309 -6.212 0.961 1.00 0.45 C ATOM 46 O TYR A 4 5.235 -5.276 0.174 1.00 0.48 O ATOM 47 CB TYR A 4 3.553 -7.941 0.427 1.00 0.62 C ATOM 48 CG TYR A 4 2.882 -8.210 1.759 1.00 0.41 C ATOM 49 CD1 TYR A 4 2.622 -7.156 2.653 1.00 0.49 C ATOM 50 CD2 TYR A 4 2.482 -9.519 2.090 1.00 0.51 C ATOM 51 CE1 TYR A 4 2.018 -7.424 3.892 1.00 0.63 C ATOM 52 CE2 TYR A 4 1.836 -9.775 3.310 1.00 0.40 C ATOM 53 CZ TYR A 4 1.593 -8.723 4.209 1.00 0.45 C ATOM 54 OH TYR A 4 1.055 -8.974 5.433 1.00 0.73 O ATOM 0 H TYR A 4 5.146 -9.333 1.657 1.00 0.52 H new ATOM 0 HA TYR A 4 5.429 -7.671 -0.548 1.00 0.56 H new ATOM 0 HB2 TYR A 4 3.043 -7.104 -0.050 1.00 0.62 H new ATOM 0 HB3 TYR A 4 3.404 -8.811 -0.212 1.00 0.62 H new ATOM 0 HD1 TYR A 4 2.886 -6.143 2.387 1.00 0.49 H new ATOM 0 HD2 TYR A 4 2.673 -10.330 1.402 1.00 0.51 H new ATOM 0 HE1 TYR A 4 1.880 -6.625 4.605 1.00 0.63 H new ATOM 0 HE2 TYR A 4 1.526 -10.780 3.557 1.00 0.40 H new ATOM 0 HH TYR A 4 0.810 -9.921 5.495 1.00 0.73 H new ATOM 64 N CYS A 5 5.654 -6.046 2.238 1.00 0.38 N ATOM 65 CA CYS A 5 6.027 -4.749 2.787 1.00 0.32 C ATOM 66 C CYS A 5 7.111 -4.072 1.948 1.00 0.30 C ATOM 67 O CYS A 5 7.134 -2.851 1.829 1.00 0.32 O ATOM 68 CB CYS A 5 6.492 -4.907 4.232 1.00 0.26 C ATOM 69 SG CYS A 5 6.751 -3.316 5.031 1.00 0.66 S ATOM 0 H CYS A 5 5.682 -6.807 2.917 1.00 0.38 H new ATOM 0 HA CYS A 5 5.146 -4.108 2.762 1.00 0.32 H new ATOM 0 HB2 CYS A 5 5.751 -5.478 4.791 1.00 0.26 H new ATOM 0 HB3 CYS A 5 7.419 -5.480 4.255 1.00 0.26 H new ATOM 74 N LYS A 6 8.004 -4.873 1.357 1.00 0.29 N ATOM 75 CA LYS A 6 9.074 -4.413 0.501 1.00 0.31 C ATOM 76 C LYS A 6 8.592 -3.927 -0.875 1.00 0.27 C ATOM 77 O LYS A 6 9.334 -3.215 -1.549 1.00 0.34 O ATOM 78 CB LYS A 6 10.129 -5.526 0.411 1.00 0.45 C ATOM 79 CG LYS A 6 11.420 -4.952 -0.170 1.00 1.27 C ATOM 80 CD LYS A 6 12.684 -5.762 0.152 1.00 1.71 C ATOM 81 CE LYS A 6 13.110 -6.697 -0.987 1.00 2.77 C ATOM 82 NZ LYS A 6 12.076 -7.695 -1.315 1.00 3.62 N ATOM 0 H LYS A 6 7.992 -5.886 1.472 1.00 0.29 H new ATOM 0 HA LYS A 6 9.523 -3.524 0.944 1.00 0.31 H new ATOM 0 HB2 LYS A 6 10.317 -5.946 1.399 1.00 0.45 H new ATOM 0 HB3 LYS A 6 9.764 -6.339 -0.217 1.00 0.45 H new ATOM 0 HG2 LYS A 6 11.316 -4.882 -1.253 1.00 1.27 H new ATOM 0 HG3 LYS A 6 11.551 -3.936 0.204 1.00 1.27 H new ATOM 0 HD2 LYS A 6 13.501 -5.075 0.374 1.00 1.71 H new ATOM 0 HD3 LYS A 6 12.510 -6.352 1.052 1.00 1.71 H new ATOM 0 HE2 LYS A 6 13.333 -6.105 -1.874 1.00 2.77 H new ATOM 0 HE3 LYS A 6 14.030 -7.210 -0.707 1.00 2.77 H new ATOM 0 HZ1 LYS A 6 12.426 -8.323 -2.067 1.00 3.62 H new ATOM 0 HZ2 LYS A 6 11.855 -8.257 -0.468 1.00 3.62 H new ATOM 0 HZ3 LYS A 6 11.216 -7.210 -1.642 1.00 3.62 H new ATOM 96 N LEU A 7 7.396 -4.316 -1.332 1.00 0.26 N ATOM 97 CA LEU A 7 6.904 -3.886 -2.634 1.00 0.31 C ATOM 98 C LEU A 7 6.667 -2.367 -2.608 1.00 0.35 C ATOM 99 O LEU A 7 6.254 -1.846 -1.573 1.00 0.40 O ATOM 100 CB LEU A 7 5.595 -4.606 -2.964 1.00 0.32 C ATOM 101 CG LEU A 7 5.677 -6.140 -2.951 1.00 0.35 C ATOM 102 CD1 LEU A 7 4.274 -6.725 -2.785 1.00 0.44 C ATOM 103 CD2 LEU A 7 6.221 -6.693 -4.264 1.00 0.52 C ATOM 0 H LEU A 7 6.758 -4.924 -0.818 1.00 0.26 H new ATOM 0 HA LEU A 7 7.642 -4.130 -3.398 1.00 0.31 H new ATOM 0 HB2 LEU A 7 4.835 -4.292 -2.249 1.00 0.32 H new ATOM 0 HB3 LEU A 7 5.259 -4.283 -3.949 1.00 0.32 H new ATOM 0 HG LEU A 7 6.340 -6.413 -2.130 1.00 0.35 H new ATOM 0 HD11 LEU A 7 4.332 -7.813 -2.776 1.00 0.44 H new ATOM 0 HD12 LEU A 7 3.843 -6.377 -1.846 1.00 0.44 H new ATOM 0 HD13 LEU A 7 3.645 -6.402 -3.615 1.00 0.44 H new ATOM 0 HD21 LEU A 7 6.262 -7.781 -4.211 1.00 0.52 H new ATOM 0 HD22 LEU A 7 5.567 -6.394 -5.083 1.00 0.52 H new ATOM 0 HD23 LEU A 7 7.223 -6.300 -4.437 1.00 0.52 H new ATOM 115 N PRO A 8 6.911 -1.642 -3.708 1.00 0.36 N ATOM 116 CA PRO A 8 6.820 -0.191 -3.732 1.00 0.40 C ATOM 117 C PRO A 8 5.369 0.280 -3.896 1.00 0.38 C ATOM 118 O PRO A 8 4.434 -0.524 -3.902 1.00 0.34 O ATOM 119 CB PRO A 8 7.690 0.215 -4.928 1.00 0.47 C ATOM 120 CG PRO A 8 7.446 -0.930 -5.912 1.00 0.48 C ATOM 121 CD PRO A 8 7.363 -2.149 -4.992 1.00 0.39 C ATOM 0 HA PRO A 8 7.158 0.265 -2.801 1.00 0.40 H new ATOM 0 HB2 PRO A 8 7.389 1.178 -5.342 1.00 0.47 H new ATOM 0 HB3 PRO A 8 8.742 0.300 -4.655 1.00 0.47 H new ATOM 0 HG2 PRO A 8 6.527 -0.787 -6.480 1.00 0.48 H new ATOM 0 HG3 PRO A 8 8.256 -1.022 -6.635 1.00 0.48 H new ATOM 0 HD2 PRO A 8 6.669 -2.891 -5.387 1.00 0.39 H new ATOM 0 HD3 PRO A 8 8.333 -2.637 -4.901 1.00 0.39 H new ATOM 129 N LEU A 9 5.199 1.599 -4.057 1.00 0.44 N ATOM 130 CA LEU A 9 3.921 2.227 -4.355 1.00 0.39 C ATOM 131 C LEU A 9 3.325 1.608 -5.611 1.00 0.43 C ATOM 132 O LEU A 9 3.827 1.823 -6.713 1.00 0.76 O ATOM 133 CB LEU A 9 4.100 3.739 -4.544 1.00 0.33 C ATOM 134 CG LEU A 9 2.792 4.462 -4.911 1.00 0.27 C ATOM 135 CD1 LEU A 9 1.610 4.102 -4.000 1.00 0.30 C ATOM 136 CD2 LEU A 9 3.025 5.975 -4.880 1.00 0.33 C ATOM 0 H LEU A 9 5.967 2.266 -3.981 1.00 0.44 H new ATOM 0 HA LEU A 9 3.242 2.062 -3.518 1.00 0.39 H new ATOM 0 HB2 LEU A 9 4.500 4.169 -3.626 1.00 0.33 H new ATOM 0 HB3 LEU A 9 4.838 3.916 -5.327 1.00 0.33 H new ATOM 0 HG LEU A 9 2.519 4.129 -5.912 1.00 0.27 H new ATOM 0 HD11 LEU A 9 0.724 4.650 -4.320 1.00 0.30 H new ATOM 0 HD12 LEU A 9 1.416 3.031 -4.061 1.00 0.30 H new ATOM 0 HD13 LEU A 9 1.850 4.369 -2.971 1.00 0.30 H new ATOM 0 HD21 LEU A 9 2.101 6.491 -5.140 1.00 0.33 H new ATOM 0 HD22 LEU A 9 3.339 6.274 -3.880 1.00 0.33 H new ATOM 0 HD23 LEU A 9 3.801 6.238 -5.598 1.00 0.33 H new ATOM 148 N ARG A 10 2.248 0.848 -5.435 1.00 0.44 N ATOM 149 CA ARG A 10 1.610 0.110 -6.499 1.00 0.42 C ATOM 150 C ARG A 10 0.203 0.655 -6.691 1.00 0.39 C ATOM 151 O ARG A 10 -0.778 0.063 -6.247 1.00 0.40 O ATOM 152 CB ARG A 10 1.647 -1.367 -6.126 1.00 0.50 C ATOM 153 CG ARG A 10 1.057 -2.283 -7.208 1.00 0.59 C ATOM 154 CD ARG A 10 1.737 -2.248 -8.584 1.00 0.76 C ATOM 155 NE ARG A 10 0.956 -3.032 -9.555 1.00 1.56 N ATOM 156 CZ ARG A 10 1.341 -3.367 -10.795 1.00 1.79 C ATOM 157 NH1 ARG A 10 2.545 -3.008 -11.257 1.00 1.89 N ATOM 158 NH2 ARG A 10 0.492 -4.054 -11.560 1.00 2.90 N ATOM 0 H ARG A 10 1.793 0.732 -4.530 1.00 0.44 H new ATOM 0 HA ARG A 10 2.122 0.221 -7.455 1.00 0.42 H new ATOM 0 HB2 ARG A 10 2.679 -1.660 -5.935 1.00 0.50 H new ATOM 0 HB3 ARG A 10 1.097 -1.514 -5.196 1.00 0.50 H new ATOM 0 HG2 ARG A 10 1.086 -3.308 -6.839 1.00 0.59 H new ATOM 0 HG3 ARG A 10 0.007 -2.022 -7.340 1.00 0.59 H new ATOM 0 HD2 ARG A 10 1.829 -1.217 -8.927 1.00 0.76 H new ATOM 0 HD3 ARG A 10 2.747 -2.650 -8.509 1.00 0.76 H new ATOM 0 HE ARG A 10 0.034 -3.351 -9.256 1.00 1.56 H new ATOM 0 HH11 ARG A 10 3.180 -2.474 -10.664 1.00 1.89 H new ATOM 0 HH12 ARG A 10 2.827 -3.268 -12.202 1.00 1.89 H new ATOM 0 HH21 ARG A 10 -0.426 -4.312 -11.198 1.00 2.90 H new ATOM 0 HH22 ARG A 10 0.761 -4.321 -12.507 1.00 2.90 H new ATOM 172 N ILE A 11 0.119 1.795 -7.375 1.00 0.44 N ATOM 173 CA ILE A 11 -1.149 2.401 -7.749 1.00 0.46 C ATOM 174 C ILE A 11 -1.954 1.394 -8.578 1.00 0.42 C ATOM 175 O ILE A 11 -3.137 1.193 -8.330 1.00 0.44 O ATOM 176 CB ILE A 11 -0.909 3.755 -8.448 1.00 0.55 C ATOM 177 CG1 ILE A 11 0.031 4.601 -7.562 1.00 0.70 C ATOM 178 CG2 ILE A 11 -2.249 4.466 -8.692 1.00 0.66 C ATOM 179 CD1 ILE A 11 0.047 6.095 -7.879 1.00 1.60 C ATOM 0 H ILE A 11 0.935 2.323 -7.685 1.00 0.44 H new ATOM 0 HA ILE A 11 -1.749 2.635 -6.869 1.00 0.46 H new ATOM 0 HB ILE A 11 -0.440 3.606 -9.420 1.00 0.55 H new ATOM 0 HG12 ILE A 11 -0.261 4.469 -6.520 1.00 0.70 H new ATOM 0 HG13 ILE A 11 1.045 4.213 -7.661 1.00 0.70 H new ATOM 0 HG21 ILE A 11 -2.070 5.421 -9.186 1.00 0.66 H new ATOM 0 HG22 ILE A 11 -2.881 3.843 -9.325 1.00 0.66 H new ATOM 0 HG23 ILE A 11 -2.748 4.639 -7.739 1.00 0.66 H new ATOM 0 HD11 ILE A 11 0.736 6.603 -7.204 1.00 1.60 H new ATOM 0 HD12 ILE A 11 0.371 6.245 -8.909 1.00 1.60 H new ATOM 0 HD13 ILE A 11 -0.955 6.505 -7.750 1.00 1.60 H new ATOM 191 N GLY A 12 -1.299 0.706 -9.514 1.00 0.43 N ATOM 192 CA GLY A 12 -1.919 -0.310 -10.351 1.00 0.46 C ATOM 193 C GLY A 12 -2.589 0.333 -11.569 1.00 0.46 C ATOM 194 O GLY A 12 -2.943 1.511 -11.534 1.00 0.54 O ATOM 0 H GLY A 12 -0.308 0.845 -9.711 1.00 0.43 H new ATOM 0 HA2 GLY A 12 -1.167 -1.028 -10.679 1.00 0.46 H new ATOM 0 HA3 GLY A 12 -2.658 -0.865 -9.773 1.00 0.46 H new ATOM 198 N PRO A 13 -2.729 -0.413 -12.674 1.00 0.55 N ATOM 199 CA PRO A 13 -3.101 0.132 -13.971 1.00 0.63 C ATOM 200 C PRO A 13 -4.620 0.191 -14.188 1.00 0.75 C ATOM 201 O PRO A 13 -5.072 0.044 -15.328 1.00 1.30 O ATOM 202 CB PRO A 13 -2.435 -0.827 -14.968 1.00 0.80 C ATOM 203 CG PRO A 13 -2.602 -2.174 -14.265 1.00 0.86 C ATOM 204 CD PRO A 13 -2.305 -1.794 -12.815 1.00 0.69 C ATOM 0 HA PRO A 13 -2.778 1.167 -14.079 1.00 0.63 H new ATOM 0 HB2 PRO A 13 -2.925 -0.810 -15.941 1.00 0.80 H new ATOM 0 HB3 PRO A 13 -1.387 -0.580 -15.135 1.00 0.80 H new ATOM 0 HG2 PRO A 13 -3.607 -2.579 -14.386 1.00 0.86 H new ATOM 0 HG3 PRO A 13 -1.908 -2.924 -14.644 1.00 0.86 H new ATOM 0 HD2 PRO A 13 -2.844 -2.441 -12.123 1.00 0.69 H new ATOM 0 HD3 PRO A 13 -1.244 -1.902 -12.592 1.00 0.69 H new ATOM 212 N CYS A 14 -5.433 0.423 -13.152 1.00 0.49 N ATOM 213 CA CYS A 14 -6.881 0.515 -13.354 1.00 0.58 C ATOM 214 C CYS A 14 -7.255 1.852 -13.996 1.00 0.95 C ATOM 215 O CYS A 14 -6.385 2.610 -14.430 1.00 1.74 O ATOM 216 CB CYS A 14 -7.635 0.262 -12.044 1.00 0.75 C ATOM 217 SG CYS A 14 -9.028 -0.871 -12.213 1.00 1.58 S ATOM 0 H CYS A 14 -5.123 0.548 -12.188 1.00 0.49 H new ATOM 0 HA CYS A 14 -7.186 -0.268 -14.048 1.00 0.58 H new ATOM 0 HB2 CYS A 14 -6.939 -0.140 -11.307 1.00 0.75 H new ATOM 0 HB3 CYS A 14 -7.998 1.213 -11.655 1.00 0.75 H new ATOM 222 N LYS A 15 -8.551 2.143 -14.111 1.00 1.04 N ATOM 223 CA LYS A 15 -9.049 3.477 -14.428 1.00 1.38 C ATOM 224 C LYS A 15 -10.094 3.836 -13.368 1.00 1.35 C ATOM 225 O LYS A 15 -11.240 4.169 -13.651 1.00 1.84 O ATOM 226 CB LYS A 15 -9.533 3.554 -15.888 1.00 1.76 C ATOM 227 CG LYS A 15 -8.399 3.915 -16.871 1.00 2.53 C ATOM 228 CD LYS A 15 -8.158 2.880 -17.980 1.00 3.82 C ATOM 229 CE LYS A 15 -7.484 1.587 -17.497 1.00 5.39 C ATOM 230 NZ LYS A 15 -6.127 1.816 -16.957 1.00 6.44 N ATOM 0 H LYS A 15 -9.290 1.451 -13.985 1.00 1.04 H new ATOM 0 HA LYS A 15 -8.264 4.232 -14.382 1.00 1.38 H new ATOM 0 HB2 LYS A 15 -9.966 2.595 -16.174 1.00 1.76 H new ATOM 0 HB3 LYS A 15 -10.326 4.298 -15.965 1.00 1.76 H new ATOM 0 HG2 LYS A 15 -8.629 4.875 -17.333 1.00 2.53 H new ATOM 0 HG3 LYS A 15 -7.475 4.045 -16.307 1.00 2.53 H new ATOM 0 HD2 LYS A 15 -9.113 2.629 -18.441 1.00 3.82 H new ATOM 0 HD3 LYS A 15 -7.539 3.332 -18.755 1.00 3.82 H new ATOM 0 HE2 LYS A 15 -8.103 1.125 -16.728 1.00 5.39 H new ATOM 0 HE3 LYS A 15 -7.426 0.881 -18.326 1.00 5.39 H new ATOM 0 HZ1 LYS A 15 -5.753 0.926 -16.569 1.00 6.44 H new ATOM 0 HZ2 LYS A 15 -5.503 2.151 -17.718 1.00 6.44 H new ATOM 0 HZ3 LYS A 15 -6.169 2.532 -16.203 1.00 6.44 H new ATOM 244 N ARG A 16 -9.642 3.737 -12.118 1.00 0.84 N ATOM 245 CA ARG A 16 -10.314 4.092 -10.888 1.00 0.70 C ATOM 246 C ARG A 16 -9.242 4.635 -9.940 1.00 0.78 C ATOM 247 O ARG A 16 -8.063 4.678 -10.299 1.00 1.02 O ATOM 248 CB ARG A 16 -10.946 2.827 -10.299 1.00 0.74 C ATOM 249 CG ARG A 16 -12.390 2.620 -10.736 1.00 0.93 C ATOM 250 CD ARG A 16 -13.330 3.549 -9.947 1.00 2.30 C ATOM 251 NE ARG A 16 -14.628 2.907 -9.694 1.00 2.70 N ATOM 252 CZ ARG A 16 -15.648 3.474 -9.027 1.00 4.08 C ATOM 253 NH1 ARG A 16 -15.516 4.711 -8.532 1.00 5.46 N ATOM 254 NH2 ARG A 16 -16.792 2.800 -8.853 1.00 4.77 N ATOM 0 H ARG A 16 -8.708 3.371 -11.934 1.00 0.84 H new ATOM 0 HA ARG A 16 -11.095 4.836 -11.047 1.00 0.70 H new ATOM 0 HB2 ARG A 16 -10.355 1.961 -10.597 1.00 0.74 H new ATOM 0 HB3 ARG A 16 -10.906 2.881 -9.211 1.00 0.74 H new ATOM 0 HG2 ARG A 16 -12.485 2.818 -11.804 1.00 0.93 H new ATOM 0 HG3 ARG A 16 -12.679 1.581 -10.578 1.00 0.93 H new ATOM 0 HD2 ARG A 16 -12.865 3.820 -8.999 1.00 2.30 H new ATOM 0 HD3 ARG A 16 -13.482 4.474 -10.503 1.00 2.30 H new ATOM 0 HE ARG A 16 -14.765 1.961 -10.051 1.00 2.70 H new ATOM 0 HH11 ARG A 16 -14.642 5.222 -8.661 1.00 5.46 H new ATOM 0 HH12 ARG A 16 -16.289 5.143 -8.026 1.00 5.46 H new ATOM 0 HH21 ARG A 16 -16.890 1.856 -9.227 1.00 4.77 H new ATOM 0 HH22 ARG A 16 -17.566 3.231 -8.347 1.00 4.77 H new ATOM 268 N LYS A 17 -9.673 5.030 -8.744 1.00 0.73 N ATOM 269 CA LYS A 17 -8.883 5.543 -7.648 1.00 0.92 C ATOM 270 C LYS A 17 -9.715 5.284 -6.389 1.00 0.74 C ATOM 271 O LYS A 17 -10.906 5.596 -6.379 1.00 0.99 O ATOM 272 CB LYS A 17 -8.504 7.015 -7.866 1.00 1.34 C ATOM 273 CG LYS A 17 -9.639 8.065 -7.878 1.00 1.45 C ATOM 274 CD LYS A 17 -9.107 9.518 -7.948 1.00 1.94 C ATOM 275 CE LYS A 17 -8.067 9.641 -6.829 1.00 2.95 C ATOM 276 NZ LYS A 17 -7.640 10.977 -6.393 1.00 3.91 N ATOM 0 H LYS A 17 -10.664 4.993 -8.507 1.00 0.73 H new ATOM 0 HA LYS A 17 -7.917 5.045 -7.559 1.00 0.92 H new ATOM 0 HB2 LYS A 17 -7.797 7.297 -7.085 1.00 1.34 H new ATOM 0 HB3 LYS A 17 -7.974 7.086 -8.816 1.00 1.34 H new ATOM 0 HG2 LYS A 17 -10.291 7.880 -8.731 1.00 1.45 H new ATOM 0 HG3 LYS A 17 -10.247 7.948 -6.981 1.00 1.45 H new ATOM 0 HD2 LYS A 17 -8.660 9.723 -8.921 1.00 1.94 H new ATOM 0 HD3 LYS A 17 -9.915 10.237 -7.810 1.00 1.94 H new ATOM 0 HE2 LYS A 17 -8.461 9.121 -5.956 1.00 2.95 H new ATOM 0 HE3 LYS A 17 -7.176 9.099 -7.147 1.00 2.95 H new ATOM 0 HZ1 LYS A 17 -6.962 10.886 -5.610 1.00 3.91 H new ATOM 0 HZ2 LYS A 17 -7.188 11.473 -7.187 1.00 3.91 H new ATOM 0 HZ3 LYS A 17 -8.468 11.519 -6.073 1.00 3.91 H new ATOM 290 N ILE A 18 -9.129 4.631 -5.389 1.00 0.45 N ATOM 291 CA ILE A 18 -9.720 4.254 -4.118 1.00 0.39 C ATOM 292 C ILE A 18 -8.646 4.465 -3.033 1.00 0.38 C ATOM 293 O ILE A 18 -7.575 3.864 -3.135 1.00 0.42 O ATOM 294 CB ILE A 18 -10.137 2.770 -4.189 1.00 0.37 C ATOM 295 CG1 ILE A 18 -11.054 2.503 -5.399 1.00 0.47 C ATOM 296 CG2 ILE A 18 -10.816 2.348 -2.877 1.00 0.61 C ATOM 297 CD1 ILE A 18 -11.468 1.036 -5.526 1.00 0.63 C ATOM 0 H ILE A 18 -8.156 4.332 -5.456 1.00 0.45 H new ATOM 0 HA ILE A 18 -10.602 4.852 -3.888 1.00 0.39 H new ATOM 0 HB ILE A 18 -9.239 2.168 -4.324 1.00 0.37 H new ATOM 0 HG12 ILE A 18 -11.948 3.120 -5.313 1.00 0.47 H new ATOM 0 HG13 ILE A 18 -10.541 2.810 -6.311 1.00 0.47 H new ATOM 0 HG21 ILE A 18 -11.106 1.299 -2.938 1.00 0.61 H new ATOM 0 HG22 ILE A 18 -10.122 2.485 -2.048 1.00 0.61 H new ATOM 0 HG23 ILE A 18 -11.703 2.961 -2.713 1.00 0.61 H new ATOM 0 HD11 ILE A 18 -12.112 0.914 -6.397 1.00 0.63 H new ATOM 0 HD12 ILE A 18 -10.579 0.416 -5.643 1.00 0.63 H new ATOM 0 HD13 ILE A 18 -12.008 0.731 -4.629 1.00 0.63 H new ATOM 309 N PRO A 19 -8.883 5.278 -1.990 1.00 0.38 N ATOM 310 CA PRO A 19 -7.881 5.524 -0.963 1.00 0.41 C ATOM 311 C PRO A 19 -7.546 4.239 -0.193 1.00 0.37 C ATOM 312 O PRO A 19 -8.441 3.482 0.180 1.00 0.51 O ATOM 313 CB PRO A 19 -8.458 6.620 -0.065 1.00 0.51 C ATOM 314 CG PRO A 19 -9.967 6.486 -0.259 1.00 0.52 C ATOM 315 CD PRO A 19 -10.092 6.035 -1.717 1.00 0.47 C ATOM 0 HA PRO A 19 -6.933 5.848 -1.392 1.00 0.41 H new ATOM 0 HB2 PRO A 19 -8.173 6.475 0.977 1.00 0.51 H new ATOM 0 HB3 PRO A 19 -8.102 7.608 -0.359 1.00 0.51 H new ATOM 0 HG2 PRO A 19 -10.398 5.757 0.427 1.00 0.52 H new ATOM 0 HG3 PRO A 19 -10.481 7.431 -0.084 1.00 0.52 H new ATOM 0 HD2 PRO A 19 -10.981 5.422 -1.864 1.00 0.47 H new ATOM 0 HD3 PRO A 19 -10.180 6.890 -2.387 1.00 0.47 H new ATOM 323 N SER A 20 -6.253 3.991 0.032 1.00 0.27 N ATOM 324 CA SER A 20 -5.719 2.925 0.870 1.00 0.21 C ATOM 325 C SER A 20 -4.449 3.447 1.549 1.00 0.17 C ATOM 326 O SER A 20 -4.016 4.565 1.277 1.00 0.18 O ATOM 327 CB SER A 20 -5.376 1.694 0.013 1.00 0.27 C ATOM 328 OG SER A 20 -6.473 1.263 -0.759 1.00 0.41 O ATOM 0 H SER A 20 -5.517 4.559 -0.388 1.00 0.27 H new ATOM 0 HA SER A 20 -6.459 2.631 1.614 1.00 0.21 H new ATOM 0 HB2 SER A 20 -4.541 1.933 -0.646 1.00 0.27 H new ATOM 0 HB3 SER A 20 -5.048 0.881 0.661 1.00 0.27 H new ATOM 0 HG SER A 20 -6.213 0.481 -1.289 1.00 0.41 H new ATOM 334 N PHE A 21 -3.824 2.611 2.381 1.00 0.21 N ATOM 335 CA PHE A 21 -2.470 2.807 2.888 1.00 0.17 C ATOM 336 C PHE A 21 -1.584 1.687 2.355 1.00 0.17 C ATOM 337 O PHE A 21 -2.081 0.595 2.096 1.00 0.22 O ATOM 338 CB PHE A 21 -2.442 2.818 4.424 1.00 0.21 C ATOM 339 CG PHE A 21 -3.245 3.935 5.053 1.00 0.22 C ATOM 340 CD1 PHE A 21 -4.638 3.799 5.186 1.00 0.32 C ATOM 341 CD2 PHE A 21 -2.627 5.149 5.406 1.00 0.19 C ATOM 342 CE1 PHE A 21 -5.408 4.858 5.694 1.00 0.37 C ATOM 343 CE2 PHE A 21 -3.400 6.220 5.889 1.00 0.24 C ATOM 344 CZ PHE A 21 -4.789 6.069 6.046 1.00 0.32 C ATOM 0 H PHE A 21 -4.260 1.757 2.728 1.00 0.21 H new ATOM 0 HA PHE A 21 -2.101 3.775 2.548 1.00 0.17 H new ATOM 0 HB2 PHE A 21 -2.821 1.864 4.790 1.00 0.21 H new ATOM 0 HB3 PHE A 21 -1.407 2.899 4.756 1.00 0.21 H new ATOM 0 HD1 PHE A 21 -5.118 2.876 4.896 1.00 0.32 H new ATOM 0 HD2 PHE A 21 -1.557 5.258 5.306 1.00 0.19 H new ATOM 0 HE1 PHE A 21 -6.475 4.741 5.814 1.00 0.37 H new ATOM 0 HE2 PHE A 21 -2.927 7.158 6.139 1.00 0.24 H new ATOM 0 HZ PHE A 21 -5.380 6.884 6.437 1.00 0.32 H new ATOM 354 N TYR A 22 -0.287 1.946 2.203 1.00 0.19 N ATOM 355 CA TYR A 22 0.733 0.969 1.870 1.00 0.20 C ATOM 356 C TYR A 22 1.972 1.308 2.689 1.00 0.22 C ATOM 357 O TYR A 22 2.029 2.384 3.283 1.00 0.29 O ATOM 358 CB TYR A 22 1.071 1.026 0.379 1.00 0.24 C ATOM 359 CG TYR A 22 1.951 2.173 -0.062 1.00 0.31 C ATOM 360 CD1 TYR A 22 1.495 3.498 0.050 1.00 0.36 C ATOM 361 CD2 TYR A 22 3.224 1.906 -0.600 1.00 0.40 C ATOM 362 CE1 TYR A 22 2.304 4.553 -0.388 1.00 0.47 C ATOM 363 CE2 TYR A 22 4.018 2.963 -1.067 1.00 0.49 C ATOM 364 CZ TYR A 22 3.536 4.277 -0.998 1.00 0.51 C ATOM 365 OH TYR A 22 4.296 5.314 -1.453 1.00 0.64 O ATOM 0 H TYR A 22 0.093 2.886 2.315 1.00 0.19 H new ATOM 0 HA TYR A 22 0.376 -0.036 2.094 1.00 0.20 H new ATOM 0 HB2 TYR A 22 1.561 0.092 0.103 1.00 0.24 H new ATOM 0 HB3 TYR A 22 0.138 1.075 -0.182 1.00 0.24 H new ATOM 0 HD1 TYR A 22 0.522 3.702 0.473 1.00 0.36 H new ATOM 0 HD2 TYR A 22 3.588 0.891 -0.653 1.00 0.40 H new ATOM 0 HE1 TYR A 22 1.981 5.575 -0.257 1.00 0.47 H new ATOM 0 HE2 TYR A 22 4.997 2.765 -1.478 1.00 0.49 H new ATOM 0 HH TYR A 22 4.130 6.107 -0.902 1.00 0.64 H new ATOM 375 N TYR A 23 2.976 0.431 2.680 1.00 0.21 N ATOM 376 CA TYR A 23 4.281 0.714 3.259 1.00 0.20 C ATOM 377 C TYR A 23 5.257 1.095 2.148 1.00 0.21 C ATOM 378 O TYR A 23 5.630 0.235 1.354 1.00 0.24 O ATOM 379 CB TYR A 23 4.759 -0.489 4.073 1.00 0.23 C ATOM 380 CG TYR A 23 6.007 -0.207 4.883 1.00 0.25 C ATOM 381 CD1 TYR A 23 7.267 -0.339 4.264 1.00 0.28 C ATOM 382 CD2 TYR A 23 5.949 -0.048 6.278 1.00 0.40 C ATOM 383 CE1 TYR A 23 8.428 -0.441 5.051 1.00 0.39 C ATOM 384 CE2 TYR A 23 7.129 0.040 7.031 1.00 0.50 C ATOM 385 CZ TYR A 23 8.364 -0.227 6.431 1.00 0.49 C ATOM 386 OH TYR A 23 9.516 -0.152 7.154 1.00 0.69 O ATOM 0 H TYR A 23 2.902 -0.499 2.268 1.00 0.21 H new ATOM 0 HA TYR A 23 4.217 1.559 3.944 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.961 -0.804 4.746 1.00 0.23 H new ATOM 0 HB3 TYR A 23 4.953 -1.322 3.397 1.00 0.23 H new ATOM 0 HD1 TYR A 23 7.340 -0.362 3.187 1.00 0.28 H new ATOM 0 HD2 TYR A 23 4.991 0.007 6.773 1.00 0.40 H new ATOM 0 HE1 TYR A 23 9.372 -0.686 4.588 1.00 0.39 H new ATOM 0 HE2 TYR A 23 7.084 0.314 8.075 1.00 0.50 H new ATOM 0 HH TYR A 23 9.537 0.694 7.649 1.00 0.69 H new ATOM 396 N LYS A 24 5.698 2.358 2.078 1.00 0.23 N ATOM 397 CA LYS A 24 6.723 2.712 1.106 1.00 0.27 C ATOM 398 C LYS A 24 8.066 2.250 1.653 1.00 0.27 C ATOM 399 O LYS A 24 8.727 2.993 2.377 1.00 0.32 O ATOM 400 CB LYS A 24 6.727 4.218 0.801 1.00 0.34 C ATOM 401 CG LYS A 24 7.611 4.528 -0.422 1.00 0.49 C ATOM 402 CD LYS A 24 8.062 5.993 -0.507 1.00 1.16 C ATOM 403 CE LYS A 24 6.910 6.957 -0.820 1.00 1.84 C ATOM 404 NZ LYS A 24 7.362 8.364 -0.880 1.00 2.45 N ATOM 0 H LYS A 24 5.370 3.125 2.665 1.00 0.23 H new ATOM 0 HA LYS A 24 6.516 2.216 0.158 1.00 0.27 H new ATOM 0 HB2 LYS A 24 5.708 4.558 0.614 1.00 0.34 H new ATOM 0 HB3 LYS A 24 7.093 4.768 1.668 1.00 0.34 H new ATOM 0 HG2 LYS A 24 8.493 3.888 -0.393 1.00 0.49 H new ATOM 0 HG3 LYS A 24 7.062 4.274 -1.329 1.00 0.49 H new ATOM 0 HD2 LYS A 24 8.523 6.281 0.438 1.00 1.16 H new ATOM 0 HD3 LYS A 24 8.827 6.088 -1.277 1.00 1.16 H new ATOM 0 HE2 LYS A 24 6.456 6.682 -1.772 1.00 1.84 H new ATOM 0 HE3 LYS A 24 6.137 6.857 -0.058 1.00 1.84 H new ATOM 0 HZ1 LYS A 24 6.552 8.980 -1.094 1.00 2.45 H new ATOM 0 HZ2 LYS A 24 7.772 8.636 0.036 1.00 2.45 H new ATOM 0 HZ3 LYS A 24 8.081 8.466 -1.625 1.00 2.45 H new ATOM 418 N TRP A 25 8.505 1.051 1.276 1.00 0.31 N ATOM 419 CA TRP A 25 9.765 0.495 1.756 1.00 0.33 C ATOM 420 C TRP A 25 10.945 1.426 1.500 1.00 0.35 C ATOM 421 O TRP A 25 11.871 1.497 2.302 1.00 0.39 O ATOM 422 CB TRP A 25 9.991 -0.890 1.162 1.00 0.40 C ATOM 423 CG TRP A 25 11.191 -1.615 1.694 1.00 0.43 C ATOM 424 CD1 TRP A 25 12.438 -1.511 1.191 1.00 0.55 C ATOM 425 CD2 TRP A 25 11.292 -2.556 2.807 1.00 0.44 C ATOM 426 NE1 TRP A 25 13.310 -2.278 1.933 1.00 0.58 N ATOM 427 CE2 TRP A 25 12.656 -2.949 2.945 1.00 0.53 C ATOM 428 CE3 TRP A 25 10.366 -3.147 3.693 1.00 0.49 C ATOM 429 CZ2 TRP A 25 13.083 -3.850 3.932 1.00 0.64 C ATOM 430 CZ3 TRP A 25 10.782 -4.048 4.691 1.00 0.64 C ATOM 431 CH2 TRP A 25 12.138 -4.395 4.817 1.00 0.71 C ATOM 0 H TRP A 25 8.000 0.442 0.633 1.00 0.31 H new ATOM 0 HA TRP A 25 9.694 0.394 2.839 1.00 0.33 H new ATOM 0 HB2 TRP A 25 9.105 -1.498 1.347 1.00 0.40 H new ATOM 0 HB3 TRP A 25 10.092 -0.794 0.081 1.00 0.40 H new ATOM 0 HD1 TRP A 25 12.713 -0.915 0.333 1.00 0.55 H new ATOM 0 HE1 TRP A 25 14.313 -2.341 1.756 1.00 0.58 H new ATOM 0 HE3 TRP A 25 9.318 -2.903 3.603 1.00 0.49 H new ATOM 0 HZ2 TRP A 25 14.125 -4.121 4.010 1.00 0.64 H new ATOM 0 HZ3 TRP A 25 10.054 -4.476 5.365 1.00 0.64 H new ATOM 0 HH2 TRP A 25 12.453 -5.079 5.592 1.00 0.71 H new ATOM 442 N LYS A 26 10.893 2.181 0.405 1.00 0.37 N ATOM 443 CA LYS A 26 11.946 3.114 0.052 1.00 0.41 C ATOM 444 C LYS A 26 12.040 4.296 1.036 1.00 0.44 C ATOM 445 O LYS A 26 13.078 4.949 1.083 1.00 0.64 O ATOM 446 CB LYS A 26 11.746 3.528 -1.412 1.00 0.52 C ATOM 447 CG LYS A 26 12.997 4.203 -1.993 1.00 0.73 C ATOM 448 CD LYS A 26 12.903 4.248 -3.525 1.00 1.40 C ATOM 449 CE LYS A 26 14.041 5.041 -4.186 1.00 2.28 C ATOM 450 NZ LYS A 26 15.382 4.628 -3.719 1.00 3.44 N ATOM 0 H LYS A 26 10.118 2.159 -0.258 1.00 0.37 H new ATOM 0 HA LYS A 26 12.920 2.632 0.140 1.00 0.41 H new ATOM 0 HB2 LYS A 26 11.498 2.649 -2.007 1.00 0.52 H new ATOM 0 HB3 LYS A 26 10.899 4.210 -1.484 1.00 0.52 H new ATOM 0 HG2 LYS A 26 13.093 5.214 -1.596 1.00 0.73 H new ATOM 0 HG3 LYS A 26 13.890 3.656 -1.691 1.00 0.73 H new ATOM 0 HD2 LYS A 26 12.909 3.229 -3.912 1.00 1.40 H new ATOM 0 HD3 LYS A 26 11.949 4.691 -3.810 1.00 1.40 H new ATOM 0 HE2 LYS A 26 13.984 4.914 -5.267 1.00 2.28 H new ATOM 0 HE3 LYS A 26 13.903 6.103 -3.982 1.00 2.28 H new ATOM 0 HZ1 LYS A 26 16.110 5.137 -4.260 1.00 3.44 H new ATOM 0 HZ2 LYS A 26 15.482 4.852 -2.708 1.00 3.44 H new ATOM 0 HZ3 LYS A 26 15.499 3.604 -3.860 1.00 3.44 H new ATOM 464 N ALA A 27 10.984 4.561 1.821 1.00 0.37 N ATOM 465 CA ALA A 27 11.013 5.460 2.979 1.00 0.37 C ATOM 466 C ALA A 27 10.930 4.687 4.305 1.00 0.41 C ATOM 467 O ALA A 27 11.136 5.262 5.370 1.00 0.75 O ATOM 468 CB ALA A 27 9.861 6.459 2.876 1.00 0.42 C ATOM 0 H ALA A 27 10.066 4.145 1.662 1.00 0.37 H new ATOM 0 HA ALA A 27 11.965 5.992 2.973 1.00 0.37 H new ATOM 0 HB1 ALA A 27 9.881 7.128 3.736 1.00 0.42 H new ATOM 0 HB2 ALA A 27 9.965 7.042 1.961 1.00 0.42 H new ATOM 0 HB3 ALA A 27 8.913 5.921 2.857 1.00 0.42 H new ATOM 474 N LYS A 28 10.613 3.392 4.244 1.00 0.29 N ATOM 475 CA LYS A 28 10.514 2.466 5.358 1.00 0.32 C ATOM 476 C LYS A 28 9.369 2.811 6.328 1.00 0.34 C ATOM 477 O LYS A 28 9.465 2.517 7.522 1.00 0.67 O ATOM 478 CB LYS A 28 11.896 2.242 6.021 1.00 0.49 C ATOM 479 CG LYS A 28 12.461 0.863 5.649 1.00 0.84 C ATOM 480 CD LYS A 28 13.735 0.544 6.443 1.00 1.39 C ATOM 481 CE LYS A 28 14.068 -0.950 6.303 1.00 2.64 C ATOM 482 NZ LYS A 28 15.307 -1.319 7.021 1.00 3.68 N ATOM 0 H LYS A 28 10.406 2.939 3.354 1.00 0.29 H new ATOM 0 HA LYS A 28 10.220 1.493 4.964 1.00 0.32 H new ATOM 0 HB2 LYS A 28 12.588 3.022 5.703 1.00 0.49 H new ATOM 0 HB3 LYS A 28 11.802 2.322 7.104 1.00 0.49 H new ATOM 0 HG2 LYS A 28 11.710 0.097 5.841 1.00 0.84 H new ATOM 0 HG3 LYS A 28 12.680 0.834 4.582 1.00 0.84 H new ATOM 0 HD2 LYS A 28 14.565 1.148 6.077 1.00 1.39 H new ATOM 0 HD3 LYS A 28 13.595 0.799 7.493 1.00 1.39 H new ATOM 0 HE2 LYS A 28 13.238 -1.542 6.688 1.00 2.64 H new ATOM 0 HE3 LYS A 28 14.175 -1.199 5.247 1.00 2.64 H new ATOM 0 HZ1 LYS A 28 15.490 -2.335 6.898 1.00 3.68 H new ATOM 0 HZ2 LYS A 28 16.106 -0.774 6.638 1.00 3.68 H new ATOM 0 HZ3 LYS A 28 15.198 -1.107 8.033 1.00 3.68 H new ATOM 496 N GLN A 29 8.247 3.353 5.827 1.00 0.26 N ATOM 497 CA GLN A 29 7.090 3.711 6.654 1.00 0.27 C ATOM 498 C GLN A 29 5.758 3.514 5.913 1.00 0.22 C ATOM 499 O GLN A 29 5.735 3.411 4.685 1.00 0.21 O ATOM 500 CB GLN A 29 7.213 5.167 7.125 1.00 0.33 C ATOM 501 CG GLN A 29 8.403 5.395 8.067 1.00 1.84 C ATOM 502 CD GLN A 29 8.370 6.803 8.644 1.00 1.92 C ATOM 503 OE1 GLN A 29 7.999 6.999 9.797 1.00 2.61 O ATOM 504 NE2 GLN A 29 8.738 7.797 7.843 1.00 1.67 N ATOM 0 H GLN A 29 8.120 3.554 4.835 1.00 0.26 H new ATOM 0 HA GLN A 29 7.087 3.041 7.514 1.00 0.27 H new ATOM 0 HB2 GLN A 29 7.315 5.817 6.256 1.00 0.33 H new ATOM 0 HB3 GLN A 29 6.294 5.457 7.633 1.00 0.33 H new ATOM 0 HG2 GLN A 29 8.378 4.665 8.876 1.00 1.84 H new ATOM 0 HG3 GLN A 29 9.336 5.240 7.526 1.00 1.84 H new ATOM 0 HE21 GLN A 29 9.041 7.598 6.890 1.00 1.67 H new ATOM 0 HE22 GLN A 29 8.717 8.759 8.181 1.00 1.67 H new ATOM 513 N CYS A 30 4.658 3.483 6.680 1.00 0.24 N ATOM 514 CA CYS A 30 3.279 3.358 6.203 1.00 0.25 C ATOM 515 C CYS A 30 2.716 4.720 5.833 1.00 0.31 C ATOM 516 O CYS A 30 2.903 5.674 6.585 1.00 0.34 O ATOM 517 CB CYS A 30 2.391 2.728 7.272 1.00 0.32 C ATOM 518 SG CYS A 30 2.758 1.002 7.615 1.00 0.36 S ATOM 0 H CYS A 30 4.712 3.548 7.697 1.00 0.24 H new ATOM 0 HA CYS A 30 3.291 2.717 5.321 1.00 0.25 H new ATOM 0 HB2 CYS A 30 2.492 3.299 8.195 1.00 0.32 H new ATOM 0 HB3 CYS A 30 1.350 2.811 6.958 1.00 0.32 H new ATOM 523 N LEU A 31 2.042 4.816 4.684 1.00 0.34 N ATOM 524 CA LEU A 31 1.616 6.071 4.081 1.00 0.34 C ATOM 525 C LEU A 31 0.310 5.835 3.321 1.00 0.28 C ATOM 526 O LEU A 31 0.068 4.702 2.902 1.00 0.37 O ATOM 527 CB LEU A 31 2.684 6.535 3.079 1.00 0.38 C ATOM 528 CG LEU A 31 4.112 6.644 3.642 1.00 0.48 C ATOM 529 CD1 LEU A 31 5.089 6.848 2.483 1.00 0.60 C ATOM 530 CD2 LEU A 31 4.294 7.789 4.642 1.00 0.43 C ATOM 0 H LEU A 31 1.773 3.998 4.137 1.00 0.34 H new ATOM 0 HA LEU A 31 1.475 6.824 4.856 1.00 0.34 H new ATOM 0 HB2 LEU A 31 2.695 5.842 2.238 1.00 0.38 H new ATOM 0 HB3 LEU A 31 2.391 7.509 2.686 1.00 0.38 H new ATOM 0 HG LEU A 31 4.307 5.717 4.180 1.00 0.48 H new ATOM 0 HD11 LEU A 31 6.104 6.926 2.872 1.00 0.60 H new ATOM 0 HD12 LEU A 31 5.026 6.000 1.801 1.00 0.60 H new ATOM 0 HD13 LEU A 31 4.834 7.763 1.949 1.00 0.60 H new ATOM 0 HD21 LEU A 31 5.325 7.803 4.995 1.00 0.43 H new ATOM 0 HD22 LEU A 31 4.064 8.737 4.155 1.00 0.43 H new ATOM 0 HD23 LEU A 31 3.622 7.643 5.488 1.00 0.43 H new ATOM 542 N PRO A 32 -0.533 6.867 3.142 1.00 0.22 N ATOM 543 CA PRO A 32 -1.732 6.783 2.324 1.00 0.26 C ATOM 544 C PRO A 32 -1.367 6.748 0.836 1.00 0.41 C ATOM 545 O PRO A 32 -0.251 7.107 0.459 1.00 0.59 O ATOM 546 CB PRO A 32 -2.519 8.056 2.646 1.00 0.35 C ATOM 547 CG PRO A 32 -1.406 9.069 2.914 1.00 0.49 C ATOM 548 CD PRO A 32 -0.361 8.222 3.646 1.00 0.27 C ATOM 0 HA PRO A 32 -2.305 5.879 2.531 1.00 0.26 H new ATOM 0 HB2 PRO A 32 -3.155 8.362 1.815 1.00 0.35 H new ATOM 0 HB3 PRO A 32 -3.167 7.925 3.513 1.00 0.35 H new ATOM 0 HG2 PRO A 32 -1.011 9.493 1.991 1.00 0.49 H new ATOM 0 HG3 PRO A 32 -1.753 9.903 3.524 1.00 0.49 H new ATOM 0 HD2 PRO A 32 0.647 8.588 3.451 1.00 0.27 H new ATOM 0 HD3 PRO A 32 -0.511 8.261 4.725 1.00 0.27 H new ATOM 556 N PHE A 33 -2.326 6.369 -0.011 1.00 0.37 N ATOM 557 CA PHE A 33 -2.307 6.596 -1.450 1.00 0.37 C ATOM 558 C PHE A 33 -3.704 6.333 -2.005 1.00 0.27 C ATOM 559 O PHE A 33 -4.536 5.760 -1.304 1.00 0.38 O ATOM 560 CB PHE A 33 -1.264 5.716 -2.158 1.00 0.42 C ATOM 561 CG PHE A 33 -1.607 4.243 -2.308 1.00 0.42 C ATOM 562 CD1 PHE A 33 -1.815 3.432 -1.176 1.00 0.43 C ATOM 563 CD2 PHE A 33 -1.624 3.656 -3.587 1.00 0.57 C ATOM 564 CE1 PHE A 33 -1.954 2.041 -1.321 1.00 0.48 C ATOM 565 CE2 PHE A 33 -1.686 2.260 -3.723 1.00 0.66 C ATOM 566 CZ PHE A 33 -1.819 1.451 -2.587 1.00 0.59 C ATOM 0 H PHE A 33 -3.164 5.879 0.301 1.00 0.37 H new ATOM 0 HA PHE A 33 -2.020 7.631 -1.638 1.00 0.37 H new ATOM 0 HB2 PHE A 33 -1.088 6.128 -3.152 1.00 0.42 H new ATOM 0 HB3 PHE A 33 -0.325 5.793 -1.610 1.00 0.42 H new ATOM 0 HD1 PHE A 33 -1.868 3.880 -0.195 1.00 0.43 H new ATOM 0 HD2 PHE A 33 -1.589 4.281 -4.467 1.00 0.57 H new ATOM 0 HE1 PHE A 33 -2.165 1.426 -0.458 1.00 0.48 H new ATOM 0 HE2 PHE A 33 -1.631 1.810 -4.703 1.00 0.66 H new ATOM 0 HZ PHE A 33 -1.818 0.375 -2.685 1.00 0.59 H new ATOM 576 N ASP A 34 -3.951 6.709 -3.262 1.00 0.21 N ATOM 577 CA ASP A 34 -5.075 6.182 -4.012 1.00 0.27 C ATOM 578 C ASP A 34 -4.560 4.913 -4.675 1.00 0.37 C ATOM 579 O ASP A 34 -3.721 4.997 -5.568 1.00 0.44 O ATOM 580 CB ASP A 34 -5.561 7.174 -5.078 1.00 0.41 C ATOM 581 CG ASP A 34 -6.497 8.248 -4.536 1.00 0.66 C ATOM 582 OD1 ASP A 34 -7.534 7.855 -3.964 1.00 1.29 O ATOM 583 OD2 ASP A 34 -6.241 9.447 -4.811 1.00 2.08 O ATOM 0 H ASP A 34 -3.380 7.380 -3.777 1.00 0.21 H new ATOM 0 HA ASP A 34 -5.926 5.995 -3.357 1.00 0.27 H new ATOM 0 HB2 ASP A 34 -4.696 7.655 -5.535 1.00 0.41 H new ATOM 0 HB3 ASP A 34 -6.073 6.623 -5.867 1.00 0.41 H new ATOM 588 N TYR A 35 -5.047 3.746 -4.261 1.00 0.48 N ATOM 589 CA TYR A 35 -4.905 2.548 -5.069 1.00 0.47 C ATOM 590 C TYR A 35 -5.867 2.694 -6.243 1.00 0.48 C ATOM 591 O TYR A 35 -6.943 3.247 -6.075 1.00 0.51 O ATOM 592 CB TYR A 35 -5.265 1.327 -4.226 1.00 0.41 C ATOM 593 CG TYR A 35 -5.379 0.053 -5.028 1.00 0.26 C ATOM 594 CD1 TYR A 35 -4.341 -0.346 -5.889 1.00 0.27 C ATOM 595 CD2 TYR A 35 -6.560 -0.703 -4.972 1.00 0.32 C ATOM 596 CE1 TYR A 35 -4.536 -1.440 -6.743 1.00 0.31 C ATOM 597 CE2 TYR A 35 -6.590 -1.967 -5.579 1.00 0.38 C ATOM 598 CZ TYR A 35 -5.610 -2.313 -6.521 1.00 0.39 C ATOM 599 OH TYR A 35 -5.759 -3.437 -7.278 1.00 0.71 O ATOM 0 H TYR A 35 -5.539 3.609 -3.378 1.00 0.48 H new ATOM 0 HA TYR A 35 -3.884 2.420 -5.428 1.00 0.47 H new ATOM 0 HB2 TYR A 35 -4.508 1.194 -3.453 1.00 0.41 H new ATOM 0 HB3 TYR A 35 -6.211 1.513 -3.718 1.00 0.41 H new ATOM 0 HD1 TYR A 35 -3.401 0.186 -5.892 1.00 0.27 H new ATOM 0 HD2 TYR A 35 -7.434 -0.317 -4.468 1.00 0.32 H new ATOM 0 HE1 TYR A 35 -3.861 -1.610 -7.569 1.00 0.31 H new ATOM 0 HE2 TYR A 35 -7.366 -2.673 -5.322 1.00 0.38 H new ATOM 0 HH TYR A 35 -6.706 -3.686 -7.310 1.00 0.71 H new ATOM 609 N SER A 36 -5.524 2.217 -7.435 1.00 0.54 N ATOM 610 CA SER A 36 -6.388 2.415 -8.587 1.00 0.77 C ATOM 611 C SER A 36 -7.664 1.592 -8.409 1.00 0.88 C ATOM 612 O SER A 36 -8.767 2.123 -8.451 1.00 1.28 O ATOM 613 CB SER A 36 -5.652 2.097 -9.889 1.00 0.76 C ATOM 614 OG SER A 36 -5.266 0.737 -9.928 1.00 0.62 O ATOM 0 H SER A 36 -4.666 1.698 -7.625 1.00 0.54 H new ATOM 0 HA SER A 36 -6.675 3.464 -8.655 1.00 0.77 H new ATOM 0 HB2 SER A 36 -6.295 2.322 -10.740 1.00 0.76 H new ATOM 0 HB3 SER A 36 -4.771 2.733 -9.979 1.00 0.76 H new ATOM 0 HG SER A 36 -4.466 0.608 -9.377 1.00 0.62 H new ATOM 620 N GLY A 37 -7.507 0.286 -8.195 1.00 0.77 N ATOM 621 CA GLY A 37 -8.620 -0.632 -7.980 1.00 0.96 C ATOM 622 C GLY A 37 -8.246 -2.049 -8.394 1.00 0.90 C ATOM 623 O GLY A 37 -8.520 -3.018 -7.687 1.00 1.26 O ATOM 0 H GLY A 37 -6.593 -0.167 -8.166 1.00 0.77 H new ATOM 0 HA2 GLY A 37 -8.908 -0.620 -6.929 1.00 0.96 H new ATOM 0 HA3 GLY A 37 -9.486 -0.299 -8.551 1.00 0.96 H new ATOM 627 N CYS A 38 -7.568 -2.168 -9.532 1.00 0.72 N ATOM 628 CA CYS A 38 -7.196 -3.428 -10.147 1.00 0.82 C ATOM 629 C CYS A 38 -5.716 -3.427 -10.513 1.00 0.75 C ATOM 630 O CYS A 38 -5.126 -2.385 -10.792 1.00 1.31 O ATOM 631 CB CYS A 38 -8.107 -3.757 -11.338 1.00 1.42 C ATOM 632 SG CYS A 38 -8.135 -2.669 -12.791 1.00 0.99 S ATOM 0 H CYS A 38 -7.254 -1.358 -10.066 1.00 0.72 H new ATOM 0 HA CYS A 38 -7.344 -4.229 -9.423 1.00 0.82 H new ATOM 0 HB2 CYS A 38 -7.838 -4.754 -11.686 1.00 1.42 H new ATOM 0 HB3 CYS A 38 -9.127 -3.816 -10.958 1.00 1.42 H new ATOM 637 N GLY A 39 -5.113 -4.616 -10.447 1.00 0.79 N ATOM 638 CA GLY A 39 -3.699 -4.843 -10.699 1.00 0.79 C ATOM 639 C GLY A 39 -2.784 -4.246 -9.624 1.00 0.80 C ATOM 640 O GLY A 39 -1.628 -3.922 -9.917 1.00 1.45 O ATOM 0 H GLY A 39 -5.616 -5.471 -10.209 1.00 0.79 H new ATOM 0 HA2 GLY A 39 -3.517 -5.916 -10.765 1.00 0.79 H new ATOM 0 HA3 GLY A 39 -3.437 -4.415 -11.667 1.00 0.79 H new ATOM 644 N GLY A 40 -3.269 -4.135 -8.382 1.00 0.65 N ATOM 645 CA GLY A 40 -2.433 -3.797 -7.241 1.00 0.50 C ATOM 646 C GLY A 40 -1.525 -4.958 -6.848 1.00 0.60 C ATOM 647 O GLY A 40 -1.356 -5.917 -7.599 1.00 1.13 O ATOM 0 H GLY A 40 -4.251 -4.278 -8.147 1.00 0.65 H new ATOM 0 HA2 GLY A 40 -1.826 -2.924 -7.480 1.00 0.50 H new ATOM 0 HA3 GLY A 40 -3.064 -3.525 -6.395 1.00 0.50 H new ATOM 651 N ASN A 41 -0.956 -4.868 -5.646 1.00 0.47 N ATOM 652 CA ASN A 41 -0.194 -5.937 -5.014 1.00 0.46 C ATOM 653 C ASN A 41 -0.723 -6.154 -3.592 1.00 0.43 C ATOM 654 O ASN A 41 -1.841 -5.723 -3.285 1.00 0.51 O ATOM 655 CB ASN A 41 1.302 -5.596 -5.062 1.00 0.45 C ATOM 656 CG ASN A 41 1.676 -4.375 -4.216 1.00 0.38 C ATOM 657 OD1 ASN A 41 0.944 -3.965 -3.323 1.00 0.39 O ATOM 658 ND2 ASN A 41 2.817 -3.765 -4.503 1.00 0.47 N ATOM 0 H ASN A 41 -1.016 -4.026 -5.073 1.00 0.47 H new ATOM 0 HA ASN A 41 -0.317 -6.879 -5.549 1.00 0.46 H new ATOM 0 HB2 ASN A 41 1.874 -6.457 -4.717 1.00 0.45 H new ATOM 0 HB3 ASN A 41 1.592 -5.414 -6.097 1.00 0.45 H new ATOM 0 HD21 ASN A 41 3.100 -2.938 -3.977 1.00 0.47 H new ATOM 0 HD22 ASN A 41 3.412 -4.122 -5.250 1.00 0.47 H new ATOM 665 N ALA A 42 0.070 -6.806 -2.734 1.00 0.41 N ATOM 666 CA ALA A 42 -0.333 -7.146 -1.373 1.00 0.38 C ATOM 667 C ALA A 42 0.046 -6.065 -0.353 1.00 0.31 C ATOM 668 O ALA A 42 -0.406 -6.119 0.788 1.00 0.44 O ATOM 669 CB ALA A 42 0.276 -8.502 -1.007 1.00 0.44 C ATOM 0 H ALA A 42 1.014 -7.112 -2.970 1.00 0.41 H new ATOM 0 HA ALA A 42 -1.421 -7.207 -1.339 1.00 0.38 H new ATOM 0 HB1 ALA A 42 -0.016 -8.770 0.008 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -0.084 -9.262 -1.701 1.00 0.44 H new ATOM 0 HB3 ALA A 42 1.363 -8.441 -1.067 1.00 0.44 H new ATOM 675 N ASN A 43 0.858 -5.073 -0.735 1.00 0.31 N ATOM 676 CA ASN A 43 1.270 -4.006 0.169 1.00 0.32 C ATOM 677 C ASN A 43 0.157 -2.964 0.239 1.00 0.37 C ATOM 678 O ASN A 43 0.297 -1.871 -0.304 1.00 0.49 O ATOM 679 CB ASN A 43 2.581 -3.379 -0.324 1.00 0.33 C ATOM 680 CG ASN A 43 3.246 -2.524 0.750 1.00 0.30 C ATOM 681 OD1 ASN A 43 2.652 -2.221 1.782 1.00 0.28 O ATOM 682 ND2 ASN A 43 4.480 -2.101 0.511 1.00 0.34 N ATOM 0 H ASN A 43 1.244 -4.992 -1.676 1.00 0.31 H new ATOM 0 HA ASN A 43 1.446 -4.407 1.167 1.00 0.32 H new ATOM 0 HB2 ASN A 43 3.266 -4.168 -0.634 1.00 0.33 H new ATOM 0 HB3 ASN A 43 2.381 -2.766 -1.203 1.00 0.33 H new ATOM 0 HD21 ASN A 43 4.957 -1.510 1.192 1.00 0.34 H new ATOM 0 HD22 ASN A 43 4.952 -2.367 -0.354 1.00 0.34 H new ATOM 689 N ARG A 44 -0.988 -3.317 0.822 1.00 0.34 N ATOM 690 CA ARG A 44 -2.181 -2.494 0.710 1.00 0.32 C ATOM 691 C ARG A 44 -3.131 -2.796 1.863 1.00 0.27 C ATOM 692 O ARG A 44 -3.537 -3.941 2.052 1.00 0.38 O ATOM 693 CB ARG A 44 -2.803 -2.760 -0.661 1.00 0.56 C ATOM 694 CG ARG A 44 -3.960 -1.823 -1.040 1.00 0.42 C ATOM 695 CD ARG A 44 -4.256 -1.968 -2.542 1.00 0.48 C ATOM 696 NE ARG A 44 -4.059 -3.349 -3.020 1.00 1.19 N ATOM 697 CZ ARG A 44 -4.962 -4.337 -2.999 1.00 3.03 C ATOM 698 NH1 ARG A 44 -6.253 -4.075 -2.771 1.00 4.39 N ATOM 699 NH2 ARG A 44 -4.541 -5.591 -3.180 1.00 3.69 N ATOM 0 H ARG A 44 -1.110 -4.166 1.374 1.00 0.34 H new ATOM 0 HA ARG A 44 -1.944 -1.432 0.782 1.00 0.32 H new ATOM 0 HB2 ARG A 44 -2.024 -2.677 -1.419 1.00 0.56 H new ATOM 0 HB3 ARG A 44 -3.164 -3.788 -0.686 1.00 0.56 H new ATOM 0 HG2 ARG A 44 -4.848 -2.067 -0.457 1.00 0.42 H new ATOM 0 HG3 ARG A 44 -3.699 -0.791 -0.806 1.00 0.42 H new ATOM 0 HD2 ARG A 44 -5.283 -1.661 -2.739 1.00 0.48 H new ATOM 0 HD3 ARG A 44 -3.608 -1.295 -3.104 1.00 0.48 H new ATOM 0 HE ARG A 44 -3.142 -3.574 -3.406 1.00 1.19 H new ATOM 0 HH11 ARG A 44 -6.558 -3.115 -2.611 1.00 4.39 H new ATOM 0 HH12 ARG A 44 -6.933 -4.835 -2.757 1.00 4.39 H new ATOM 0 HH21 ARG A 44 -3.550 -5.780 -3.330 1.00 3.69 H new ATOM 0 HH22 ARG A 44 -5.210 -6.360 -3.168 1.00 3.69 H new ATOM 713 N PHE A 45 -3.464 -1.760 2.631 1.00 0.26 N ATOM 714 CA PHE A 45 -4.154 -1.821 3.904 1.00 0.30 C ATOM 715 C PHE A 45 -5.249 -0.767 3.903 1.00 0.29 C ATOM 716 O PHE A 45 -5.051 0.334 3.392 1.00 0.26 O ATOM 717 CB PHE A 45 -3.142 -1.538 5.015 1.00 0.30 C ATOM 718 CG PHE A 45 -2.002 -2.534 5.077 1.00 0.34 C ATOM 719 CD1 PHE A 45 -2.137 -3.702 5.848 1.00 0.45 C ATOM 720 CD2 PHE A 45 -0.797 -2.284 4.395 1.00 0.37 C ATOM 721 CE1 PHE A 45 -1.034 -4.548 6.044 1.00 0.60 C ATOM 722 CE2 PHE A 45 0.308 -3.134 4.582 1.00 0.51 C ATOM 723 CZ PHE A 45 0.196 -4.248 5.434 1.00 0.66 C ATOM 0 H PHE A 45 -3.243 -0.802 2.359 1.00 0.26 H new ATOM 0 HA PHE A 45 -4.599 -2.803 4.067 1.00 0.30 H new ATOM 0 HB2 PHE A 45 -2.731 -0.539 4.872 1.00 0.30 H new ATOM 0 HB3 PHE A 45 -3.661 -1.535 5.973 1.00 0.30 H new ATOM 0 HD1 PHE A 45 -3.091 -3.949 6.290 1.00 0.45 H new ATOM 0 HD2 PHE A 45 -0.720 -1.439 3.727 1.00 0.37 H new ATOM 0 HE1 PHE A 45 -1.131 -5.428 6.663 1.00 0.60 H new ATOM 0 HE2 PHE A 45 1.239 -2.932 4.073 1.00 0.51 H new ATOM 0 HZ PHE A 45 1.057 -4.874 5.620 1.00 0.66 H new ATOM 733 N LYS A 46 -6.400 -1.089 4.495 1.00 0.38 N ATOM 734 CA LYS A 46 -7.470 -0.118 4.665 1.00 0.41 C ATOM 735 C LYS A 46 -7.084 0.937 5.705 1.00 0.39 C ATOM 736 O LYS A 46 -7.615 2.044 5.665 1.00 0.42 O ATOM 737 CB LYS A 46 -8.772 -0.823 5.059 1.00 0.51 C ATOM 738 CG LYS A 46 -9.238 -1.781 3.957 1.00 1.56 C ATOM 739 CD LYS A 46 -10.612 -2.359 4.324 1.00 2.24 C ATOM 740 CE LYS A 46 -11.111 -3.389 3.299 1.00 3.36 C ATOM 741 NZ LYS A 46 -11.284 -2.808 1.951 1.00 4.00 N ATOM 0 H LYS A 46 -6.611 -2.017 4.863 1.00 0.38 H new ATOM 0 HA LYS A 46 -7.630 0.391 3.714 1.00 0.41 H new ATOM 0 HB2 LYS A 46 -8.623 -1.376 5.986 1.00 0.51 H new ATOM 0 HB3 LYS A 46 -9.547 -0.081 5.251 1.00 0.51 H new ATOM 0 HG2 LYS A 46 -9.296 -1.255 3.004 1.00 1.56 H new ATOM 0 HG3 LYS A 46 -8.515 -2.587 3.832 1.00 1.56 H new ATOM 0 HD2 LYS A 46 -10.555 -2.828 5.306 1.00 2.24 H new ATOM 0 HD3 LYS A 46 -11.335 -1.547 4.400 1.00 2.24 H new ATOM 0 HE2 LYS A 46 -10.404 -4.217 3.246 1.00 3.36 H new ATOM 0 HE3 LYS A 46 -12.061 -3.803 3.637 1.00 3.36 H new ATOM 0 HZ1 LYS A 46 -11.670 -3.529 1.309 1.00 4.00 H new ATOM 0 HZ2 LYS A 46 -11.940 -2.003 2.002 1.00 4.00 H new ATOM 0 HZ3 LYS A 46 -10.364 -2.482 1.593 1.00 4.00 H new ATOM 755 N THR A 47 -6.178 0.601 6.633 1.00 0.38 N ATOM 756 CA THR A 47 -5.761 1.522 7.685 1.00 0.35 C ATOM 757 C THR A 47 -4.239 1.590 7.787 1.00 0.34 C ATOM 758 O THR A 47 -3.533 0.602 7.560 1.00 0.42 O ATOM 759 CB THR A 47 -6.373 1.145 9.042 1.00 0.36 C ATOM 760 OG1 THR A 47 -5.810 -0.059 9.514 1.00 0.52 O ATOM 761 CG2 THR A 47 -7.899 1.023 8.992 1.00 0.47 C ATOM 0 H THR A 47 -5.720 -0.310 6.671 1.00 0.38 H new ATOM 0 HA THR A 47 -6.132 2.510 7.413 1.00 0.35 H new ATOM 0 HB THR A 47 -6.138 1.958 9.729 1.00 0.36 H new ATOM 0 HG1 THR A 47 -6.207 -0.288 10.380 1.00 0.52 H new ATOM 0 HG21 THR A 47 -8.275 0.755 9.979 1.00 0.47 H new ATOM 0 HG22 THR A 47 -8.330 1.976 8.686 1.00 0.47 H new ATOM 0 HG23 THR A 47 -8.179 0.251 8.275 1.00 0.47 H new ATOM 769 N ILE A 48 -3.747 2.766 8.181 1.00 0.31 N ATOM 770 CA ILE A 48 -2.355 2.971 8.535 1.00 0.27 C ATOM 771 C ILE A 48 -1.990 2.094 9.718 1.00 0.23 C ATOM 772 O ILE A 48 -0.878 1.591 9.776 1.00 0.27 O ATOM 773 CB ILE A 48 -2.110 4.471 8.807 1.00 0.35 C ATOM 774 CG1 ILE A 48 -0.742 4.981 8.345 1.00 0.70 C ATOM 775 CG2 ILE A 48 -2.475 4.896 10.236 1.00 0.38 C ATOM 776 CD1 ILE A 48 0.350 4.769 9.374 1.00 1.43 C ATOM 0 H ILE A 48 -4.317 3.608 8.262 1.00 0.31 H new ATOM 0 HA ILE A 48 -1.706 2.679 7.710 1.00 0.27 H new ATOM 0 HB ILE A 48 -2.819 4.987 8.160 1.00 0.35 H new ATOM 0 HG12 ILE A 48 -0.465 4.474 7.421 1.00 0.70 H new ATOM 0 HG13 ILE A 48 -0.816 6.044 8.116 1.00 0.70 H new ATOM 0 HG21 ILE A 48 -2.279 5.961 10.360 1.00 0.38 H new ATOM 0 HG22 ILE A 48 -3.532 4.698 10.416 1.00 0.38 H new ATOM 0 HG23 ILE A 48 -1.874 4.331 10.948 1.00 0.38 H new ATOM 0 HD11 ILE A 48 1.294 5.151 8.986 1.00 1.43 H new ATOM 0 HD12 ILE A 48 0.093 5.299 10.291 1.00 1.43 H new ATOM 0 HD13 ILE A 48 0.449 3.704 9.585 1.00 1.43 H new ATOM 788 N GLU A 49 -2.910 1.904 10.667 1.00 0.24 N ATOM 789 CA GLU A 49 -2.628 1.094 11.833 1.00 0.28 C ATOM 790 C GLU A 49 -2.383 -0.349 11.411 1.00 0.30 C ATOM 791 O GLU A 49 -1.403 -0.939 11.853 1.00 0.37 O ATOM 792 CB GLU A 49 -3.780 1.190 12.840 1.00 0.33 C ATOM 793 CG GLU A 49 -3.360 0.638 14.211 1.00 2.14 C ATOM 794 CD GLU A 49 -4.560 0.127 14.995 1.00 3.30 C ATOM 795 OE1 GLU A 49 -5.527 0.910 15.108 1.00 3.60 O ATOM 796 OE2 GLU A 49 -4.487 -1.038 15.440 1.00 4.92 O ATOM 0 H GLU A 49 -3.849 2.302 10.643 1.00 0.24 H new ATOM 0 HA GLU A 49 -1.727 1.467 12.321 1.00 0.28 H new ATOM 0 HB2 GLU A 49 -4.092 2.229 12.943 1.00 0.33 H new ATOM 0 HB3 GLU A 49 -4.640 0.634 12.468 1.00 0.33 H new ATOM 0 HG2 GLU A 49 -2.641 -0.170 14.075 1.00 2.14 H new ATOM 0 HG3 GLU A 49 -2.857 1.419 14.781 1.00 2.14 H new ATOM 803 N GLU A 50 -3.225 -0.909 10.537 1.00 0.30 N ATOM 804 CA GLU A 50 -3.021 -2.280 10.101 1.00 0.36 C ATOM 805 C GLU A 50 -1.654 -2.380 9.423 1.00 0.32 C ATOM 806 O GLU A 50 -0.857 -3.258 9.758 1.00 0.41 O ATOM 807 CB GLU A 50 -4.172 -2.721 9.183 1.00 0.45 C ATOM 808 CG GLU A 50 -4.144 -4.218 8.830 1.00 1.42 C ATOM 809 CD GLU A 50 -4.523 -5.099 10.007 1.00 2.49 C ATOM 810 OE1 GLU A 50 -4.903 -4.566 11.068 1.00 3.33 O ATOM 811 OE2 GLU A 50 -4.397 -6.334 9.904 1.00 3.69 O ATOM 0 H GLU A 50 -4.035 -0.441 10.129 1.00 0.30 H new ATOM 0 HA GLU A 50 -3.026 -2.960 10.953 1.00 0.36 H new ATOM 0 HB2 GLU A 50 -5.120 -2.489 9.667 1.00 0.45 H new ATOM 0 HB3 GLU A 50 -4.134 -2.139 8.262 1.00 0.45 H new ATOM 0 HG2 GLU A 50 -4.829 -4.406 8.004 1.00 1.42 H new ATOM 0 HG3 GLU A 50 -3.146 -4.488 8.484 1.00 1.42 H new ATOM 818 N CYS A 51 -1.352 -1.441 8.516 1.00 0.23 N ATOM 819 CA CYS A 51 -0.034 -1.397 7.893 1.00 0.21 C ATOM 820 C CYS A 51 1.069 -1.372 8.939 1.00 0.20 C ATOM 821 O CYS A 51 1.988 -2.193 8.902 1.00 0.21 O ATOM 822 CB CYS A 51 0.101 -0.219 6.919 1.00 0.20 C ATOM 823 SG CYS A 51 1.721 -0.052 6.154 1.00 0.26 S ATOM 0 H CYS A 51 -1.996 -0.714 8.205 1.00 0.23 H new ATOM 0 HA CYS A 51 0.075 -2.312 7.310 1.00 0.21 H new ATOM 0 HB2 CYS A 51 -0.646 -0.328 6.133 1.00 0.20 H new ATOM 0 HB3 CYS A 51 -0.130 0.703 7.452 1.00 0.20 H new ATOM 828 N ARG A 52 0.990 -0.424 9.875 1.00 0.21 N ATOM 829 CA ARG A 52 2.067 -0.195 10.811 1.00 0.29 C ATOM 830 C ARG A 52 2.235 -1.417 11.706 1.00 0.32 C ATOM 831 O ARG A 52 3.352 -1.879 11.902 1.00 0.35 O ATOM 832 CB ARG A 52 1.814 1.120 11.563 1.00 0.49 C ATOM 833 CG ARG A 52 3.099 1.702 12.169 1.00 0.83 C ATOM 834 CD ARG A 52 3.013 3.229 12.283 1.00 1.17 C ATOM 835 NE ARG A 52 1.922 3.665 13.168 1.00 0.94 N ATOM 836 CZ ARG A 52 2.052 3.980 14.469 1.00 1.98 C ATOM 837 NH1 ARG A 52 3.200 3.728 15.107 1.00 2.38 N ATOM 838 NH2 ARG A 52 1.033 4.551 15.121 1.00 3.30 N ATOM 0 H ARG A 52 0.186 0.192 9.996 1.00 0.21 H new ATOM 0 HA ARG A 52 3.021 -0.071 10.299 1.00 0.29 H new ATOM 0 HB2 ARG A 52 1.375 1.848 10.880 1.00 0.49 H new ATOM 0 HB3 ARG A 52 1.086 0.948 12.356 1.00 0.49 H new ATOM 0 HG2 ARG A 52 3.268 1.270 13.155 1.00 0.83 H new ATOM 0 HG3 ARG A 52 3.953 1.428 11.550 1.00 0.83 H new ATOM 0 HD2 ARG A 52 3.960 3.616 12.660 1.00 1.17 H new ATOM 0 HD3 ARG A 52 2.866 3.657 11.291 1.00 1.17 H new ATOM 0 HE ARG A 52 0.989 3.734 12.761 1.00 0.94 H new ATOM 0 HH11 ARG A 52 3.977 3.297 14.607 1.00 2.38 H new ATOM 0 HH12 ARG A 52 3.298 3.967 16.094 1.00 2.38 H new ATOM 0 HH21 ARG A 52 0.160 4.747 14.631 1.00 3.30 H new ATOM 0 HH22 ARG A 52 1.129 4.791 16.108 1.00 3.30 H new ATOM 852 N ARG A 53 1.132 -1.976 12.197 1.00 0.38 N ATOM 853 CA ARG A 53 1.171 -3.096 13.124 1.00 0.52 C ATOM 854 C ARG A 53 1.604 -4.381 12.408 1.00 0.48 C ATOM 855 O ARG A 53 2.186 -5.264 13.030 1.00 0.56 O ATOM 856 CB ARG A 53 -0.163 -3.214 13.884 1.00 0.83 C ATOM 857 CG ARG A 53 -1.177 -4.144 13.219 1.00 1.69 C ATOM 858 CD ARG A 53 -2.542 -4.063 13.915 1.00 2.72 C ATOM 859 NE ARG A 53 -3.505 -4.951 13.250 1.00 4.24 N ATOM 860 CZ ARG A 53 -3.554 -6.288 13.341 1.00 5.25 C ATOM 861 NH1 ARG A 53 -2.869 -6.917 14.302 1.00 5.23 N ATOM 862 NH2 ARG A 53 -4.264 -7.001 12.464 1.00 7.01 N ATOM 0 H ARG A 53 0.190 -1.664 11.962 1.00 0.38 H new ATOM 0 HA ARG A 53 1.931 -2.916 13.884 1.00 0.52 H new ATOM 0 HB2 ARG A 53 0.036 -3.573 14.894 1.00 0.83 H new ATOM 0 HB3 ARG A 53 -0.604 -2.222 13.980 1.00 0.83 H new ATOM 0 HG2 ARG A 53 -1.285 -3.877 12.168 1.00 1.69 H new ATOM 0 HG3 ARG A 53 -0.810 -5.170 13.251 1.00 1.69 H new ATOM 0 HD2 ARG A 53 -2.441 -4.344 14.963 1.00 2.72 H new ATOM 0 HD3 ARG A 53 -2.908 -3.037 13.894 1.00 2.72 H new ATOM 0 HE ARG A 53 -4.207 -4.506 12.659 1.00 4.24 H new ATOM 0 HH11 ARG A 53 -2.310 -6.380 14.965 1.00 5.23 H new ATOM 0 HH12 ARG A 53 -2.906 -7.934 14.372 1.00 5.23 H new ATOM 0 HH21 ARG A 53 -4.775 -6.529 11.718 1.00 7.01 H new ATOM 0 HH22 ARG A 53 -4.296 -8.018 12.540 1.00 7.01 H new ATOM 876 N THR A 54 1.315 -4.501 11.106 1.00 0.44 N ATOM 877 CA THR A 54 1.781 -5.629 10.312 1.00 0.50 C ATOM 878 C THR A 54 3.280 -5.505 10.032 1.00 0.39 C ATOM 879 O THR A 54 4.035 -6.461 10.237 1.00 0.47 O ATOM 880 CB THR A 54 0.981 -5.732 9.004 1.00 0.61 C ATOM 881 OG1 THR A 54 -0.388 -5.906 9.301 1.00 0.72 O ATOM 882 CG2 THR A 54 1.441 -6.924 8.154 1.00 0.79 C ATOM 0 H THR A 54 0.758 -3.824 10.585 1.00 0.44 H new ATOM 0 HA THR A 54 1.619 -6.545 10.880 1.00 0.50 H new ATOM 0 HB THR A 54 1.146 -4.812 8.443 1.00 0.61 H new ATOM 0 HG1 THR A 54 -0.794 -5.035 9.495 1.00 0.72 H new ATOM 0 HG21 THR A 54 0.853 -6.965 7.237 1.00 0.79 H new ATOM 0 HG22 THR A 54 2.496 -6.807 7.904 1.00 0.79 H new ATOM 0 HG23 THR A 54 1.301 -7.847 8.716 1.00 0.79 H new ATOM 890 N CYS A 55 3.720 -4.370 9.476 1.00 0.30 N ATOM 891 CA CYS A 55 5.094 -4.247 9.017 1.00 0.35 C ATOM 892 C CYS A 55 6.044 -3.791 10.109 1.00 0.35 C ATOM 893 O CYS A 55 7.009 -4.500 10.403 1.00 0.52 O ATOM 894 CB CYS A 55 5.244 -3.455 7.727 1.00 0.44 C ATOM 895 SG CYS A 55 6.920 -3.676 7.067 1.00 1.48 S ATOM 0 H CYS A 55 3.147 -3.538 9.337 1.00 0.30 H new ATOM 0 HA CYS A 55 5.398 -5.262 8.759 1.00 0.35 H new ATOM 0 HB2 CYS A 55 4.508 -3.789 6.996 1.00 0.44 H new ATOM 0 HB3 CYS A 55 5.052 -2.398 7.913 1.00 0.44 H new ATOM 900 N VAL A 56 5.744 -2.639 10.703 1.00 0.44 N ATOM 901 CA VAL A 56 6.441 -2.116 11.870 1.00 0.51 C ATOM 902 C VAL A 56 5.957 -2.914 13.094 1.00 0.58 C ATOM 903 O VAL A 56 5.323 -3.960 12.948 1.00 0.66 O ATOM 904 CB VAL A 56 6.215 -0.580 11.967 1.00 0.47 C ATOM 905 CG1 VAL A 56 7.184 0.137 12.922 1.00 0.63 C ATOM 906 CG2 VAL A 56 6.371 0.091 10.596 1.00 0.46 C ATOM 0 H VAL A 56 4.992 -2.031 10.377 1.00 0.44 H new ATOM 0 HA VAL A 56 7.522 -2.243 11.805 1.00 0.51 H new ATOM 0 HB VAL A 56 5.201 -0.483 12.354 1.00 0.47 H new ATOM 0 HG11 VAL A 56 6.961 1.204 12.933 1.00 0.63 H new ATOM 0 HG12 VAL A 56 7.070 -0.268 13.927 1.00 0.63 H new ATOM 0 HG13 VAL A 56 8.209 -0.016 12.583 1.00 0.63 H new ATOM 0 HG21 VAL A 56 6.207 1.164 10.695 1.00 0.46 H new ATOM 0 HG22 VAL A 56 7.376 -0.089 10.215 1.00 0.46 H new ATOM 0 HG23 VAL A 56 5.640 -0.325 9.902 1.00 0.46 H new ATOM 916 N GLY A 57 6.271 -2.449 14.298 1.00 0.68 N ATOM 917 CA GLY A 57 5.763 -2.950 15.556 1.00 0.89 C ATOM 918 C GLY A 57 5.952 -1.815 16.557 1.00 2.36 C ATOM 919 O GLY A 57 5.113 -1.685 17.444 1.00 3.10 O ATOM 0 H GLY A 57 6.921 -1.672 14.422 1.00 0.68 H new ATOM 0 HA2 GLY A 57 4.712 -3.227 15.472 1.00 0.89 H new ATOM 0 HA3 GLY A 57 6.304 -3.843 15.869 1.00 0.89 H new