USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 436 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 1 ARG N :NH3+ -108:sc= 0.218 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -30:sc= 0.49 USER MOD Single : A 24 ASN : amide:sc= 0.581 K(o=0.58,f=-8.2!) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= -0.0295 (180deg=-0.249) USER MOD Single : A 31 GLN : amide:sc= -0.319 K(o=-0.32,f=-5.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 35 TYR OH : rot -26:sc=-0.00453 USER MOD Single : A 41 LYS NZ :NH3+ 167:sc= 1.31 (180deg=1.16) USER MOD Single : A 43 ASN : amide:sc= -0.797 X(o=-0.8,f=-1.3!) USER MOD Single : A 44 ASN : amide:sc= -0.409 K(o=-0.41,f=-5.8!) USER MOD Single : A 46 LYS NZ :NH3+ 170:sc= -0.0601 (180deg=-0.223) USER MOD Single : A 47 SER OG : rot 180:sc= 0.602 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 78:sc= 0.585 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.916 4.599 14.740 1.00 1.65 N ATOM 2 CA ARG A 1 -6.295 4.374 13.421 1.00 1.31 C ATOM 3 C ARG A 1 -7.123 5.131 12.381 1.00 1.26 C ATOM 4 O ARG A 1 -8.290 5.375 12.680 1.00 1.38 O ATOM 5 CB ARG A 1 -6.213 2.874 13.078 1.00 1.09 C ATOM 6 CG ARG A 1 -7.578 2.161 13.021 1.00 1.87 C ATOM 7 CD ARG A 1 -7.522 0.915 12.122 1.00 1.49 C ATOM 8 NE ARG A 1 -6.421 -0.004 12.464 1.00 2.32 N ATOM 9 CZ ARG A 1 -6.375 -0.813 13.534 1.00 3.14 C ATOM 10 NH1 ARG A 1 -7.375 -0.806 14.420 1.00 3.24 N ATOM 11 NH2 ARG A 1 -5.329 -1.627 13.706 1.00 4.42 N ATOM 0 H1 ARG A 1 -6.315 5.234 15.303 1.00 1.65 H new ATOM 0 H2 ARG A 1 -7.853 5.032 14.613 1.00 1.65 H new ATOM 0 H3 ARG A 1 -7.019 3.690 15.235 1.00 1.65 H new ATOM 0 HA ARG A 1 -5.269 4.742 13.430 1.00 1.31 H new ATOM 0 HB2 ARG A 1 -5.716 2.760 12.114 1.00 1.09 H new ATOM 0 HB3 ARG A 1 -5.587 2.377 13.820 1.00 1.09 H new ATOM 0 HG2 ARG A 1 -7.882 1.872 14.027 1.00 1.87 H new ATOM 0 HG3 ARG A 1 -8.335 2.850 12.645 1.00 1.87 H new ATOM 0 HD2 ARG A 1 -8.469 0.380 12.196 1.00 1.49 H new ATOM 0 HD3 ARG A 1 -7.414 1.229 11.084 1.00 1.49 H new ATOM 0 HE ARG A 1 -5.622 -0.027 11.830 1.00 2.32 H new ATOM 0 HH11 ARG A 1 -8.173 -0.186 14.283 1.00 3.24 H new ATOM 0 HH12 ARG A 1 -7.340 -1.421 15.233 1.00 3.24 H new ATOM 0 HH21 ARG A 1 -4.569 -1.632 13.025 1.00 4.42 H new ATOM 0 HH22 ARG A 1 -5.290 -2.243 14.518 1.00 4.42 H new ATOM 25 N PRO A 2 -6.572 5.501 11.214 1.00 1.13 N ATOM 26 CA PRO A 2 -7.344 6.115 10.148 1.00 1.09 C ATOM 27 C PRO A 2 -8.111 5.069 9.344 1.00 1.01 C ATOM 28 O PRO A 2 -7.824 3.874 9.421 1.00 1.07 O ATOM 29 CB PRO A 2 -6.333 6.802 9.235 1.00 1.07 C ATOM 30 CG PRO A 2 -5.016 6.062 9.488 1.00 0.99 C ATOM 31 CD PRO A 2 -5.173 5.375 10.845 1.00 1.06 C ATOM 0 HA PRO A 2 -8.075 6.810 10.561 1.00 1.09 H new ATOM 0 HB2 PRO A 2 -6.632 6.732 8.189 1.00 1.07 H new ATOM 0 HB3 PRO A 2 -6.243 7.862 9.471 1.00 1.07 H new ATOM 0 HG2 PRO A 2 -4.821 5.333 8.702 1.00 0.99 H new ATOM 0 HG3 PRO A 2 -4.174 6.755 9.496 1.00 0.99 H new ATOM 0 HD2 PRO A 2 -4.881 4.327 10.785 1.00 1.06 H new ATOM 0 HD3 PRO A 2 -4.532 5.842 11.592 1.00 1.06 H new ATOM 39 N ASP A 3 -9.051 5.556 8.530 1.00 0.97 N ATOM 40 CA ASP A 3 -9.879 4.746 7.658 1.00 0.95 C ATOM 41 C ASP A 3 -9.169 4.403 6.344 1.00 0.83 C ATOM 42 O ASP A 3 -9.362 3.323 5.789 1.00 0.76 O ATOM 43 CB ASP A 3 -11.206 5.468 7.421 1.00 1.12 C ATOM 44 CG ASP A 3 -12.194 4.537 6.737 1.00 2.00 C ATOM 45 OD1 ASP A 3 -12.657 3.608 7.432 1.00 3.41 O ATOM 46 OD2 ASP A 3 -12.466 4.782 5.544 1.00 2.69 O ATOM 0 H ASP A 3 -9.256 6.553 8.464 1.00 0.97 H new ATOM 0 HA ASP A 3 -10.076 3.791 8.145 1.00 0.95 H new ATOM 0 HB2 ASP A 3 -11.616 5.812 8.371 1.00 1.12 H new ATOM 0 HB3 ASP A 3 -11.042 6.353 6.806 1.00 1.12 H new ATOM 51 N PHE A 4 -8.270 5.275 5.859 1.00 0.85 N ATOM 52 CA PHE A 4 -7.587 5.002 4.591 1.00 0.77 C ATOM 53 C PHE A 4 -6.760 3.715 4.662 1.00 0.59 C ATOM 54 O PHE A 4 -6.391 3.146 3.639 1.00 0.63 O ATOM 55 CB PHE A 4 -6.722 6.181 4.129 1.00 0.84 C ATOM 56 CG PHE A 4 -5.480 6.447 4.960 1.00 0.84 C ATOM 57 CD1 PHE A 4 -4.349 5.613 4.855 1.00 0.84 C ATOM 58 CD2 PHE A 4 -5.461 7.533 5.856 1.00 0.90 C ATOM 59 CE1 PHE A 4 -3.285 5.760 5.758 1.00 0.91 C ATOM 60 CE2 PHE A 4 -4.380 7.699 6.736 1.00 0.98 C ATOM 61 CZ PHE A 4 -3.326 6.772 6.730 1.00 0.99 C ATOM 0 H PHE A 4 -8.007 6.150 6.313 1.00 0.85 H new ATOM 0 HA PHE A 4 -8.368 4.862 3.844 1.00 0.77 H new ATOM 0 HB2 PHE A 4 -6.416 6.002 3.098 1.00 0.84 H new ATOM 0 HB3 PHE A 4 -7.337 7.081 4.128 1.00 0.84 H new ATOM 0 HD1 PHE A 4 -4.301 4.862 4.081 1.00 0.84 H new ATOM 0 HD2 PHE A 4 -6.279 8.239 5.866 1.00 0.90 H new ATOM 0 HE1 PHE A 4 -2.435 5.095 5.705 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -4.359 8.538 7.416 1.00 0.98 H new ATOM 0 HZ PHE A 4 -2.546 6.837 7.474 1.00 0.99 H new ATOM 71 N CYS A 5 -6.451 3.249 5.875 1.00 0.53 N ATOM 72 CA CYS A 5 -5.696 2.026 6.059 1.00 0.52 C ATOM 73 C CYS A 5 -6.480 0.786 5.615 1.00 0.47 C ATOM 74 O CYS A 5 -5.907 -0.300 5.587 1.00 0.68 O ATOM 75 CB CYS A 5 -5.189 1.922 7.505 1.00 0.74 C ATOM 76 SG CYS A 5 -3.393 1.743 7.565 1.00 1.27 S ATOM 0 H CYS A 5 -6.718 3.711 6.744 1.00 0.53 H new ATOM 0 HA CYS A 5 -4.823 2.067 5.407 1.00 0.52 H new ATOM 0 HB2 CYS A 5 -5.486 2.812 8.061 1.00 0.74 H new ATOM 0 HB3 CYS A 5 -5.657 1.069 7.995 1.00 0.74 H new ATOM 81 N LEU A 6 -7.768 0.928 5.268 1.00 0.39 N ATOM 82 CA LEU A 6 -8.596 -0.171 4.780 1.00 0.45 C ATOM 83 C LEU A 6 -8.858 -0.078 3.264 1.00 0.52 C ATOM 84 O LEU A 6 -9.860 -0.605 2.786 1.00 0.94 O ATOM 85 CB LEU A 6 -9.907 -0.225 5.582 1.00 0.51 C ATOM 86 CG LEU A 6 -9.687 -0.242 7.112 1.00 0.50 C ATOM 87 CD1 LEU A 6 -10.123 1.058 7.809 1.00 0.63 C ATOM 88 CD2 LEU A 6 -10.456 -1.409 7.732 1.00 0.55 C ATOM 0 H LEU A 6 -8.263 1.818 5.321 1.00 0.39 H new ATOM 0 HA LEU A 6 -8.051 -1.102 4.933 1.00 0.45 H new ATOM 0 HB2 LEU A 6 -10.521 0.636 5.320 1.00 0.51 H new ATOM 0 HB3 LEU A 6 -10.466 -1.115 5.292 1.00 0.51 H new ATOM 0 HG LEU A 6 -8.613 -0.349 7.264 1.00 0.50 H new ATOM 0 HD11 LEU A 6 -9.940 0.975 8.880 1.00 0.63 H new ATOM 0 HD12 LEU A 6 -9.553 1.895 7.407 1.00 0.63 H new ATOM 0 HD13 LEU A 6 -11.186 1.226 7.634 1.00 0.63 H new ATOM 0 HD21 LEU A 6 -10.298 -1.417 8.810 1.00 0.55 H new ATOM 0 HD22 LEU A 6 -11.520 -1.296 7.522 1.00 0.55 H new ATOM 0 HD23 LEU A 6 -10.099 -2.347 7.306 1.00 0.55 H new ATOM 100 N GLU A 7 -7.963 0.560 2.499 1.00 0.38 N ATOM 101 CA GLU A 7 -8.052 0.619 1.036 1.00 0.46 C ATOM 102 C GLU A 7 -7.492 -0.673 0.401 1.00 0.50 C ATOM 103 O GLU A 7 -6.691 -1.368 1.030 1.00 0.80 O ATOM 104 CB GLU A 7 -7.263 1.833 0.517 1.00 0.76 C ATOM 105 CG GLU A 7 -8.082 3.025 0.015 1.00 1.39 C ATOM 106 CD GLU A 7 -7.172 4.014 -0.722 1.00 1.47 C ATOM 107 OE1 GLU A 7 -6.113 4.376 -0.153 1.00 2.23 O ATOM 108 OE2 GLU A 7 -7.527 4.372 -1.866 1.00 2.30 O ATOM 0 H GLU A 7 -7.154 1.051 2.880 1.00 0.38 H new ATOM 0 HA GLU A 7 -9.101 0.717 0.757 1.00 0.46 H new ATOM 0 HB2 GLU A 7 -6.611 2.182 1.318 1.00 0.76 H new ATOM 0 HB3 GLU A 7 -6.619 1.497 -0.295 1.00 0.76 H new ATOM 0 HG2 GLU A 7 -8.872 2.679 -0.652 1.00 1.39 H new ATOM 0 HG3 GLU A 7 -8.568 3.522 0.854 1.00 1.39 H new ATOM 115 N PRO A 8 -7.877 -0.992 -0.850 1.00 0.43 N ATOM 116 CA PRO A 8 -7.304 -2.084 -1.623 1.00 0.42 C ATOM 117 C PRO A 8 -6.025 -1.639 -2.357 1.00 0.43 C ATOM 118 O PRO A 8 -5.844 -0.450 -2.620 1.00 0.49 O ATOM 119 CB PRO A 8 -8.400 -2.473 -2.618 1.00 0.47 C ATOM 120 CG PRO A 8 -9.121 -1.152 -2.889 1.00 0.53 C ATOM 121 CD PRO A 8 -8.949 -0.352 -1.594 1.00 0.56 C ATOM 0 HA PRO A 8 -7.007 -2.919 -0.989 1.00 0.42 H new ATOM 0 HB2 PRO A 8 -7.981 -2.896 -3.531 1.00 0.47 H new ATOM 0 HB3 PRO A 8 -9.075 -3.220 -2.200 1.00 0.47 H new ATOM 0 HG2 PRO A 8 -8.685 -0.629 -3.740 1.00 0.53 H new ATOM 0 HG3 PRO A 8 -10.174 -1.314 -3.119 1.00 0.53 H new ATOM 0 HD2 PRO A 8 -8.703 0.688 -1.811 1.00 0.56 H new ATOM 0 HD3 PRO A 8 -9.873 -0.347 -1.016 1.00 0.56 H new ATOM 129 N PRO A 9 -5.150 -2.587 -2.736 1.00 0.42 N ATOM 130 CA PRO A 9 -3.869 -2.289 -3.357 1.00 0.46 C ATOM 131 C PRO A 9 -4.061 -1.834 -4.811 1.00 0.48 C ATOM 132 O PRO A 9 -4.119 -2.650 -5.730 1.00 0.60 O ATOM 133 CB PRO A 9 -3.058 -3.582 -3.239 1.00 0.50 C ATOM 134 CG PRO A 9 -4.107 -4.690 -3.194 1.00 0.48 C ATOM 135 CD PRO A 9 -5.328 -4.022 -2.565 1.00 0.44 C ATOM 0 HA PRO A 9 -3.348 -1.464 -2.872 1.00 0.46 H new ATOM 0 HB2 PRO A 9 -2.385 -3.707 -4.087 1.00 0.50 H new ATOM 0 HB3 PRO A 9 -2.441 -3.583 -2.340 1.00 0.50 H new ATOM 0 HG2 PRO A 9 -4.330 -5.069 -4.191 1.00 0.48 H new ATOM 0 HG3 PRO A 9 -3.766 -5.538 -2.600 1.00 0.48 H new ATOM 0 HD2 PRO A 9 -6.246 -4.359 -3.047 1.00 0.44 H new ATOM 0 HD3 PRO A 9 -5.410 -4.279 -1.509 1.00 0.44 H new ATOM 143 N TYR A 10 -4.135 -0.519 -5.026 1.00 0.47 N ATOM 144 CA TYR A 10 -4.369 0.081 -6.334 1.00 0.49 C ATOM 145 C TYR A 10 -3.070 0.210 -7.139 1.00 0.51 C ATOM 146 O TYR A 10 -2.220 1.027 -6.792 1.00 0.59 O ATOM 147 CB TYR A 10 -5.011 1.461 -6.131 1.00 0.53 C ATOM 148 CG TYR A 10 -5.583 2.066 -7.398 1.00 0.92 C ATOM 149 CD1 TYR A 10 -6.711 1.467 -7.988 1.00 1.66 C ATOM 150 CD2 TYR A 10 -5.012 3.211 -7.983 1.00 0.91 C ATOM 151 CE1 TYR A 10 -7.226 1.970 -9.193 1.00 2.22 C ATOM 152 CE2 TYR A 10 -5.599 3.776 -9.131 1.00 1.45 C ATOM 153 CZ TYR A 10 -6.656 3.110 -9.776 1.00 2.07 C ATOM 154 OH TYR A 10 -7.084 3.526 -11.001 1.00 2.68 O ATOM 0 H TYR A 10 -4.032 0.169 -4.280 1.00 0.47 H new ATOM 0 HA TYR A 10 -5.036 -0.565 -6.905 1.00 0.49 H new ATOM 0 HB2 TYR A 10 -5.806 1.375 -5.390 1.00 0.53 H new ATOM 0 HB3 TYR A 10 -4.265 2.141 -5.720 1.00 0.53 H new ATOM 0 HD1 TYR A 10 -7.181 0.619 -7.513 1.00 1.66 H new ATOM 0 HD2 TYR A 10 -4.126 3.655 -7.553 1.00 0.91 H new ATOM 0 HE1 TYR A 10 -8.061 1.479 -9.671 1.00 2.22 H new ATOM 0 HE2 TYR A 10 -5.238 4.719 -9.515 1.00 1.45 H new ATOM 0 HH TYR A 10 -6.590 4.330 -11.264 1.00 2.68 H new ATOM 164 N THR A 11 -2.916 -0.553 -8.232 1.00 0.48 N ATOM 165 CA THR A 11 -1.703 -0.467 -9.054 1.00 0.46 C ATOM 166 C THR A 11 -1.640 0.906 -9.707 1.00 0.50 C ATOM 167 O THR A 11 -0.569 1.501 -9.801 1.00 0.59 O ATOM 168 CB THR A 11 -1.597 -1.631 -10.063 1.00 0.46 C ATOM 169 OG1 THR A 11 -1.043 -2.730 -9.381 1.00 0.63 O ATOM 170 CG2 THR A 11 -0.659 -1.381 -11.245 1.00 0.43 C ATOM 0 H THR A 11 -3.607 -1.227 -8.562 1.00 0.48 H new ATOM 0 HA THR A 11 -0.827 -0.577 -8.415 1.00 0.46 H new ATOM 0 HB THR A 11 -2.604 -1.777 -10.455 1.00 0.46 H new ATOM 0 HG1 THR A 11 -0.963 -3.490 -9.995 1.00 0.63 H new ATOM 0 HG21 THR A 11 -0.653 -2.255 -11.896 1.00 0.43 H new ATOM 0 HG22 THR A 11 -1.005 -0.513 -11.807 1.00 0.43 H new ATOM 0 HG23 THR A 11 0.350 -1.196 -10.876 1.00 0.43 H new ATOM 178 N GLY A 12 -2.794 1.403 -10.152 1.00 0.56 N ATOM 179 CA GLY A 12 -2.869 2.620 -10.929 1.00 0.72 C ATOM 180 C GLY A 12 -2.859 2.283 -12.407 1.00 0.65 C ATOM 181 O GLY A 12 -2.530 1.162 -12.790 1.00 0.73 O ATOM 0 H GLY A 12 -3.699 0.966 -9.979 1.00 0.56 H new ATOM 0 HA2 GLY A 12 -3.777 3.168 -10.677 1.00 0.72 H new ATOM 0 HA3 GLY A 12 -2.027 3.269 -10.688 1.00 0.72 H new ATOM 185 N PRO A 13 -3.206 3.246 -13.261 1.00 0.74 N ATOM 186 CA PRO A 13 -3.226 3.015 -14.684 1.00 0.82 C ATOM 187 C PRO A 13 -1.790 2.978 -15.248 1.00 0.77 C ATOM 188 O PRO A 13 -1.648 3.355 -16.412 1.00 1.43 O ATOM 189 CB PRO A 13 -4.090 4.172 -15.230 1.00 1.09 C ATOM 190 CG PRO A 13 -3.907 5.314 -14.225 1.00 1.14 C ATOM 191 CD PRO A 13 -3.613 4.596 -12.907 1.00 0.99 C ATOM 0 HA PRO A 13 -3.644 2.052 -14.975 1.00 0.82 H new ATOM 0 HB2 PRO A 13 -3.767 4.469 -16.228 1.00 1.09 H new ATOM 0 HB3 PRO A 13 -5.137 3.879 -15.308 1.00 1.09 H new ATOM 0 HG2 PRO A 13 -3.088 5.973 -14.513 1.00 1.14 H new ATOM 0 HG3 PRO A 13 -4.803 5.931 -14.153 1.00 1.14 H new ATOM 0 HD2 PRO A 13 -2.826 5.107 -12.353 1.00 0.99 H new ATOM 0 HD3 PRO A 13 -4.495 4.581 -12.267 1.00 0.99 H new ATOM 199 N CYS A 14 -0.727 2.580 -14.492 1.00 0.71 N ATOM 200 CA CYS A 14 0.610 2.932 -14.996 1.00 0.54 C ATOM 201 C CYS A 14 1.303 1.668 -15.473 1.00 0.69 C ATOM 202 O CYS A 14 1.153 0.602 -14.878 1.00 1.18 O ATOM 203 CB CYS A 14 1.474 3.689 -13.981 1.00 0.68 C ATOM 204 SG CYS A 14 0.682 5.001 -13.005 1.00 1.45 S ATOM 0 H CYS A 14 -0.766 2.063 -13.613 1.00 0.71 H new ATOM 0 HA CYS A 14 0.476 3.626 -15.826 1.00 0.54 H new ATOM 0 HB2 CYS A 14 1.891 2.960 -13.286 1.00 0.68 H new ATOM 0 HB3 CYS A 14 2.312 4.132 -14.519 1.00 0.68 H new ATOM 209 N LYS A 15 2.061 1.778 -16.562 1.00 0.73 N ATOM 210 CA LYS A 15 2.538 0.615 -17.297 1.00 0.96 C ATOM 211 C LYS A 15 3.947 0.342 -16.792 1.00 0.98 C ATOM 212 O LYS A 15 4.922 0.407 -17.536 1.00 1.61 O ATOM 213 CB LYS A 15 2.404 0.857 -18.817 1.00 1.30 C ATOM 214 CG LYS A 15 0.978 0.518 -19.315 1.00 1.84 C ATOM 215 CD LYS A 15 0.931 -0.788 -20.138 1.00 2.45 C ATOM 216 CE LYS A 15 0.696 -0.560 -21.647 1.00 3.17 C ATOM 217 NZ LYS A 15 -0.659 -0.968 -22.087 1.00 4.47 N ATOM 0 H LYS A 15 2.359 2.671 -16.955 1.00 0.73 H new ATOM 0 HA LYS A 15 1.945 -0.284 -17.127 1.00 0.96 H new ATOM 0 HB2 LYS A 15 2.633 1.898 -19.044 1.00 1.30 H new ATOM 0 HB3 LYS A 15 3.133 0.247 -19.351 1.00 1.30 H new ATOM 0 HG2 LYS A 15 0.310 0.428 -18.458 1.00 1.84 H new ATOM 0 HG3 LYS A 15 0.605 1.341 -19.925 1.00 1.84 H new ATOM 0 HD2 LYS A 15 1.869 -1.327 -20.002 1.00 2.45 H new ATOM 0 HD3 LYS A 15 0.138 -1.425 -19.748 1.00 2.45 H new ATOM 0 HE2 LYS A 15 0.845 0.495 -21.878 1.00 3.17 H new ATOM 0 HE3 LYS A 15 1.440 -1.119 -22.214 1.00 3.17 H new ATOM 0 HZ1 LYS A 15 -0.760 -0.793 -23.107 1.00 4.47 H new ATOM 0 HZ2 LYS A 15 -0.796 -1.981 -21.895 1.00 4.47 H new ATOM 0 HZ3 LYS A 15 -1.373 -0.417 -21.569 1.00 4.47 H new ATOM 231 N ALA A 16 4.023 0.046 -15.495 1.00 0.85 N ATOM 232 CA ALA A 16 5.242 -0.300 -14.786 1.00 0.84 C ATOM 233 C ALA A 16 4.864 -1.225 -13.632 1.00 0.76 C ATOM 234 O ALA A 16 3.678 -1.478 -13.423 1.00 0.76 O ATOM 235 CB ALA A 16 5.939 0.972 -14.297 1.00 0.84 C ATOM 0 H ALA A 16 3.201 0.042 -14.891 1.00 0.85 H new ATOM 0 HA ALA A 16 5.945 -0.816 -15.440 1.00 0.84 H new ATOM 0 HB1 ALA A 16 6.853 0.705 -13.766 1.00 0.84 H new ATOM 0 HB2 ALA A 16 6.187 1.602 -15.151 1.00 0.84 H new ATOM 0 HB3 ALA A 16 5.275 1.516 -13.625 1.00 0.84 H new ATOM 241 N ARG A 17 5.857 -1.775 -12.929 1.00 0.74 N ATOM 242 CA ARG A 17 5.660 -2.597 -11.756 1.00 0.65 C ATOM 243 C ARG A 17 6.747 -2.225 -10.750 1.00 0.68 C ATOM 244 O ARG A 17 7.927 -2.276 -11.092 1.00 1.16 O ATOM 245 CB ARG A 17 5.760 -4.090 -12.097 1.00 0.75 C ATOM 246 CG ARG A 17 5.205 -4.555 -13.448 1.00 1.16 C ATOM 247 CD ARG A 17 6.191 -4.316 -14.606 1.00 1.61 C ATOM 248 NE ARG A 17 6.135 -5.400 -15.599 1.00 2.63 N ATOM 249 CZ ARG A 17 5.102 -5.646 -16.421 1.00 3.35 C ATOM 250 NH1 ARG A 17 4.042 -4.831 -16.415 1.00 3.23 N ATOM 251 NH2 ARG A 17 5.135 -6.708 -17.233 1.00 4.76 N ATOM 0 H ARG A 17 6.839 -1.652 -13.174 1.00 0.74 H new ATOM 0 HA ARG A 17 4.665 -2.422 -11.348 1.00 0.65 H new ATOM 0 HB2 ARG A 17 6.811 -4.374 -12.052 1.00 0.75 H new ATOM 0 HB3 ARG A 17 5.245 -4.647 -11.314 1.00 0.75 H new ATOM 0 HG2 ARG A 17 4.966 -5.617 -13.392 1.00 1.16 H new ATOM 0 HG3 ARG A 17 4.273 -4.029 -13.655 1.00 1.16 H new ATOM 0 HD2 ARG A 17 5.961 -3.367 -15.090 1.00 1.61 H new ATOM 0 HD3 ARG A 17 7.204 -4.236 -14.211 1.00 1.61 H new ATOM 0 HE ARG A 17 6.946 -6.014 -15.669 1.00 2.63 H new ATOM 0 HH11 ARG A 17 4.021 -4.027 -15.788 1.00 3.23 H new ATOM 0 HH12 ARG A 17 3.255 -5.014 -17.037 1.00 3.23 H new ATOM 0 HH21 ARG A 17 5.944 -7.329 -17.227 1.00 4.76 H new ATOM 0 HH22 ARG A 17 4.351 -6.897 -17.858 1.00 4.76 H new ATOM 265 N ILE A 18 6.358 -1.837 -9.537 1.00 0.46 N ATOM 266 CA ILE A 18 7.234 -1.408 -8.462 1.00 0.47 C ATOM 267 C ILE A 18 6.747 -2.106 -7.200 1.00 0.39 C ATOM 268 O ILE A 18 5.619 -1.875 -6.773 1.00 0.30 O ATOM 269 CB ILE A 18 7.176 0.125 -8.301 1.00 0.47 C ATOM 270 CG1 ILE A 18 7.586 0.805 -9.616 1.00 0.55 C ATOM 271 CG2 ILE A 18 8.071 0.548 -7.123 1.00 0.54 C ATOM 272 CD1 ILE A 18 7.444 2.329 -9.585 1.00 0.61 C ATOM 0 H ILE A 18 5.374 -1.814 -9.270 1.00 0.46 H new ATOM 0 HA ILE A 18 8.272 -1.667 -8.670 1.00 0.47 H new ATOM 0 HB ILE A 18 6.158 0.442 -8.077 1.00 0.47 H new ATOM 0 HG12 ILE A 18 8.621 0.549 -9.841 1.00 0.55 H new ATOM 0 HG13 ILE A 18 6.976 0.408 -10.427 1.00 0.55 H new ATOM 0 HG21 ILE A 18 8.032 1.631 -7.007 1.00 0.54 H new ATOM 0 HG22 ILE A 18 7.718 0.072 -6.208 1.00 0.54 H new ATOM 0 HG23 ILE A 18 9.098 0.241 -7.318 1.00 0.54 H new ATOM 0 HD11 ILE A 18 7.751 2.743 -10.546 1.00 0.61 H new ATOM 0 HD12 ILE A 18 6.405 2.594 -9.391 1.00 0.61 H new ATOM 0 HD13 ILE A 18 8.076 2.737 -8.796 1.00 0.61 H new ATOM 284 N ILE A 19 7.576 -2.962 -6.601 1.00 0.45 N ATOM 285 CA ILE A 19 7.224 -3.593 -5.341 1.00 0.42 C ATOM 286 C ILE A 19 7.036 -2.501 -4.274 1.00 0.44 C ATOM 287 O ILE A 19 7.911 -1.650 -4.075 1.00 0.53 O ATOM 288 CB ILE A 19 8.268 -4.658 -4.953 1.00 0.52 C ATOM 289 CG1 ILE A 19 8.465 -5.726 -6.049 1.00 0.56 C ATOM 290 CG2 ILE A 19 7.884 -5.326 -3.623 1.00 0.52 C ATOM 291 CD1 ILE A 19 7.176 -6.441 -6.472 1.00 0.57 C ATOM 0 H ILE A 19 8.489 -3.229 -6.970 1.00 0.45 H new ATOM 0 HA ILE A 19 6.280 -4.130 -5.433 1.00 0.42 H new ATOM 0 HB ILE A 19 9.220 -4.139 -4.838 1.00 0.52 H new ATOM 0 HG12 ILE A 19 8.909 -5.253 -6.925 1.00 0.56 H new ATOM 0 HG13 ILE A 19 9.178 -6.469 -5.692 1.00 0.56 H new ATOM 0 HG21 ILE A 19 8.631 -6.076 -3.363 1.00 0.52 H new ATOM 0 HG22 ILE A 19 7.838 -4.572 -2.837 1.00 0.52 H new ATOM 0 HG23 ILE A 19 6.910 -5.805 -3.724 1.00 0.52 H new ATOM 0 HD11 ILE A 19 7.404 -7.175 -7.245 1.00 0.57 H new ATOM 0 HD12 ILE A 19 6.740 -6.946 -5.610 1.00 0.57 H new ATOM 0 HD13 ILE A 19 6.466 -5.711 -6.862 1.00 0.57 H new ATOM 303 N ARG A 20 5.870 -2.501 -3.627 1.00 0.40 N ATOM 304 CA ARG A 20 5.467 -1.588 -2.570 1.00 0.43 C ATOM 305 C ARG A 20 4.772 -2.378 -1.472 1.00 0.42 C ATOM 306 O ARG A 20 4.667 -3.597 -1.581 1.00 0.46 O ATOM 307 CB ARG A 20 4.517 -0.527 -3.142 1.00 0.43 C ATOM 308 CG ARG A 20 5.275 0.576 -3.874 1.00 0.46 C ATOM 309 CD ARG A 20 6.237 1.302 -2.922 1.00 0.66 C ATOM 310 NE ARG A 20 7.629 0.967 -3.257 1.00 2.39 N ATOM 311 CZ ARG A 20 8.639 1.844 -3.281 1.00 2.97 C ATOM 312 NH1 ARG A 20 8.514 3.026 -2.663 1.00 2.73 N ATOM 313 NH2 ARG A 20 9.767 1.533 -3.929 1.00 4.49 N ATOM 0 H ARG A 20 5.142 -3.181 -3.844 1.00 0.40 H new ATOM 0 HA ARG A 20 6.343 -1.088 -2.156 1.00 0.43 H new ATOM 0 HB2 ARG A 20 3.813 -1.000 -3.827 1.00 0.43 H new ATOM 0 HB3 ARG A 20 3.931 -0.090 -2.334 1.00 0.43 H new ATOM 0 HG2 ARG A 20 5.834 0.148 -4.706 1.00 0.46 H new ATOM 0 HG3 ARG A 20 4.568 1.290 -4.298 1.00 0.46 H new ATOM 0 HD2 ARG A 20 6.087 2.379 -2.993 1.00 0.66 H new ATOM 0 HD3 ARG A 20 6.024 1.018 -1.891 1.00 0.66 H new ATOM 0 HE ARG A 20 7.840 -0.004 -3.488 1.00 2.39 H new ATOM 0 HH11 ARG A 20 7.649 3.257 -2.174 1.00 2.73 H new ATOM 0 HH12 ARG A 20 9.284 3.695 -2.681 1.00 2.73 H new ATOM 0 HH21 ARG A 20 9.853 0.633 -4.400 1.00 4.49 H new ATOM 0 HH22 ARG A 20 10.541 2.196 -3.952 1.00 4.49 H new ATOM 327 N TYR A 21 4.323 -1.698 -0.410 1.00 0.41 N ATOM 328 CA TYR A 21 3.662 -2.330 0.720 1.00 0.42 C ATOM 329 C TYR A 21 2.376 -1.584 1.033 1.00 0.40 C ATOM 330 O TYR A 21 2.183 -0.465 0.572 1.00 0.40 O ATOM 331 CB TYR A 21 4.559 -2.403 1.968 1.00 0.43 C ATOM 332 CG TYR A 21 6.024 -2.790 1.765 1.00 0.50 C ATOM 333 CD1 TYR A 21 6.865 -2.061 0.901 1.00 0.49 C ATOM 334 CD2 TYR A 21 6.558 -3.900 2.446 1.00 0.63 C ATOM 335 CE1 TYR A 21 8.100 -2.592 0.499 1.00 0.61 C ATOM 336 CE2 TYR A 21 7.848 -4.371 2.131 1.00 0.73 C ATOM 337 CZ TYR A 21 8.601 -3.741 1.124 1.00 0.72 C ATOM 338 OH TYR A 21 9.824 -4.219 0.761 1.00 0.89 O ATOM 0 H TYR A 21 4.413 -0.686 -0.318 1.00 0.41 H new ATOM 0 HA TYR A 21 3.438 -3.359 0.439 1.00 0.42 H new ATOM 0 HB2 TYR A 21 4.533 -1.429 2.457 1.00 0.43 H new ATOM 0 HB3 TYR A 21 4.115 -3.119 2.659 1.00 0.43 H new ATOM 0 HD1 TYR A 21 6.557 -1.088 0.546 1.00 0.49 H new ATOM 0 HD2 TYR A 21 5.977 -4.392 3.212 1.00 0.63 H new ATOM 0 HE1 TYR A 21 8.663 -2.116 -0.290 1.00 0.61 H new ATOM 0 HE2 TYR A 21 8.259 -5.216 2.663 1.00 0.73 H new ATOM 0 HH TYR A 21 10.031 -5.020 1.286 1.00 0.89 H new ATOM 348 N PHE A 22 1.495 -2.189 1.820 1.00 0.40 N ATOM 349 CA PHE A 22 0.196 -1.617 2.147 1.00 0.39 C ATOM 350 C PHE A 22 -0.369 -2.346 3.355 1.00 0.33 C ATOM 351 O PHE A 22 -0.103 -3.536 3.537 1.00 0.31 O ATOM 352 CB PHE A 22 -0.788 -1.632 0.967 1.00 0.45 C ATOM 353 CG PHE A 22 -1.433 -2.967 0.641 1.00 0.36 C ATOM 354 CD1 PHE A 22 -0.639 -4.096 0.374 1.00 0.26 C ATOM 355 CD2 PHE A 22 -2.835 -3.089 0.639 1.00 0.54 C ATOM 356 CE1 PHE A 22 -1.245 -5.344 0.167 1.00 0.22 C ATOM 357 CE2 PHE A 22 -3.441 -4.335 0.466 1.00 0.47 C ATOM 358 CZ PHE A 22 -2.644 -5.454 0.210 1.00 0.27 C ATOM 0 H PHE A 22 1.664 -3.097 2.252 1.00 0.40 H new ATOM 0 HA PHE A 22 0.340 -0.563 2.383 1.00 0.39 H new ATOM 0 HB2 PHE A 22 -1.580 -0.912 1.174 1.00 0.45 H new ATOM 0 HB3 PHE A 22 -0.262 -1.281 0.079 1.00 0.45 H new ATOM 0 HD1 PHE A 22 0.436 -4.003 0.328 1.00 0.26 H new ATOM 0 HD2 PHE A 22 -3.448 -2.210 0.773 1.00 0.54 H new ATOM 0 HE1 PHE A 22 -0.638 -6.217 -0.025 1.00 0.22 H new ATOM 0 HE2 PHE A 22 -4.515 -4.433 0.529 1.00 0.47 H new ATOM 0 HZ PHE A 22 -3.109 -6.414 0.043 1.00 0.27 H new ATOM 368 N TYR A 23 -1.136 -1.623 4.173 1.00 0.33 N ATOM 369 CA TYR A 23 -1.934 -2.226 5.220 1.00 0.29 C ATOM 370 C TYR A 23 -3.080 -2.950 4.518 1.00 0.33 C ATOM 371 O TYR A 23 -3.868 -2.293 3.835 1.00 0.49 O ATOM 372 CB TYR A 23 -2.426 -1.130 6.176 1.00 0.36 C ATOM 373 CG TYR A 23 -2.848 -1.606 7.555 1.00 0.50 C ATOM 374 CD1 TYR A 23 -4.041 -2.333 7.718 1.00 0.61 C ATOM 375 CD2 TYR A 23 -2.124 -1.194 8.693 1.00 0.85 C ATOM 376 CE1 TYR A 23 -4.497 -2.661 9.006 1.00 0.78 C ATOM 377 CE2 TYR A 23 -2.610 -1.473 9.981 1.00 1.04 C ATOM 378 CZ TYR A 23 -3.789 -2.220 10.136 1.00 0.89 C ATOM 379 OH TYR A 23 -4.273 -2.481 11.386 1.00 1.08 O ATOM 0 H TYR A 23 -1.215 -0.607 4.122 1.00 0.33 H new ATOM 0 HA TYR A 23 -1.371 -2.936 5.826 1.00 0.29 H new ATOM 0 HB2 TYR A 23 -1.633 -0.391 6.293 1.00 0.36 H new ATOM 0 HB3 TYR A 23 -3.271 -0.620 5.712 1.00 0.36 H new ATOM 0 HD1 TYR A 23 -4.608 -2.640 6.851 1.00 0.61 H new ATOM 0 HD2 TYR A 23 -1.192 -0.662 8.574 1.00 0.85 H new ATOM 0 HE1 TYR A 23 -5.392 -3.253 9.127 1.00 0.78 H new ATOM 0 HE2 TYR A 23 -2.078 -1.114 10.850 1.00 1.04 H new ATOM 0 HH TYR A 23 -5.252 -2.522 11.356 1.00 1.08 H new ATOM 389 N ASN A 24 -3.166 -4.278 4.638 1.00 0.29 N ATOM 390 CA ASN A 24 -4.286 -5.011 4.080 1.00 0.38 C ATOM 391 C ASN A 24 -5.211 -5.387 5.205 1.00 0.37 C ATOM 392 O ASN A 24 -5.076 -6.461 5.780 1.00 0.53 O ATOM 393 CB ASN A 24 -3.817 -6.277 3.376 1.00 0.52 C ATOM 394 CG ASN A 24 -4.935 -6.962 2.606 1.00 0.77 C ATOM 395 OD1 ASN A 24 -6.088 -6.554 2.678 1.00 0.71 O ATOM 396 ND2 ASN A 24 -4.610 -7.994 1.835 1.00 1.11 N ATOM 0 H ASN A 24 -2.474 -4.857 5.115 1.00 0.29 H new ATOM 0 HA ASN A 24 -4.794 -4.382 3.349 1.00 0.38 H new ATOM 0 HB2 ASN A 24 -3.007 -6.029 2.690 1.00 0.52 H new ATOM 0 HB3 ASN A 24 -3.410 -6.969 4.113 1.00 0.52 H new ATOM 0 HD21 ASN A 24 -5.328 -8.466 1.285 1.00 1.11 H new ATOM 0 HD22 ASN A 24 -3.642 -8.314 1.793 1.00 1.11 H new ATOM 403 N ALA A 25 -6.220 -4.565 5.472 1.00 0.31 N ATOM 404 CA ALA A 25 -7.241 -4.950 6.425 1.00 0.30 C ATOM 405 C ALA A 25 -7.900 -6.299 6.099 1.00 0.48 C ATOM 406 O ALA A 25 -8.531 -6.874 6.981 1.00 0.54 O ATOM 407 CB ALA A 25 -8.289 -3.851 6.493 1.00 0.41 C ATOM 0 H ALA A 25 -6.348 -3.646 5.049 1.00 0.31 H new ATOM 0 HA ALA A 25 -6.756 -5.080 7.393 1.00 0.30 H new ATOM 0 HB1 ALA A 25 -9.063 -4.130 7.208 1.00 0.41 H new ATOM 0 HB2 ALA A 25 -7.820 -2.920 6.811 1.00 0.41 H new ATOM 0 HB3 ALA A 25 -8.737 -3.714 5.509 1.00 0.41 H new ATOM 413 N LYS A 26 -7.769 -6.822 4.868 1.00 0.65 N ATOM 414 CA LYS A 26 -8.399 -8.099 4.534 1.00 0.90 C ATOM 415 C LYS A 26 -7.497 -9.266 4.957 1.00 1.13 C ATOM 416 O LYS A 26 -7.988 -10.373 5.161 1.00 1.33 O ATOM 417 CB LYS A 26 -8.745 -8.149 3.037 1.00 1.17 C ATOM 418 CG LYS A 26 -9.733 -9.273 2.667 1.00 1.27 C ATOM 419 CD LYS A 26 -11.161 -8.735 2.482 1.00 2.81 C ATOM 420 CE LYS A 26 -12.128 -9.772 1.888 1.00 3.06 C ATOM 421 NZ LYS A 26 -11.695 -10.256 0.558 1.00 3.53 N ATOM 0 H LYS A 26 -7.245 -6.389 4.108 1.00 0.65 H new ATOM 0 HA LYS A 26 -9.333 -8.193 5.087 1.00 0.90 H new ATOM 0 HB2 LYS A 26 -9.170 -7.191 2.739 1.00 1.17 H new ATOM 0 HB3 LYS A 26 -7.827 -8.282 2.465 1.00 1.17 H new ATOM 0 HG2 LYS A 26 -9.405 -9.758 1.748 1.00 1.27 H new ATOM 0 HG3 LYS A 26 -9.729 -10.033 3.448 1.00 1.27 H new ATOM 0 HD2 LYS A 26 -11.544 -8.401 3.446 1.00 2.81 H new ATOM 0 HD3 LYS A 26 -11.131 -7.861 1.831 1.00 2.81 H new ATOM 0 HE2 LYS A 26 -12.211 -10.619 2.570 1.00 3.06 H new ATOM 0 HE3 LYS A 26 -13.121 -9.331 1.805 1.00 3.06 H new ATOM 0 HZ1 LYS A 26 -12.485 -10.746 0.093 1.00 3.53 H new ATOM 0 HZ2 LYS A 26 -11.397 -9.448 -0.025 1.00 3.53 H new ATOM 0 HZ3 LYS A 26 -10.898 -10.914 0.671 1.00 3.53 H new ATOM 435 N ALA A 27 -6.185 -9.028 5.063 1.00 1.21 N ATOM 436 CA ALA A 27 -5.188 -10.036 5.409 1.00 1.63 C ATOM 437 C ALA A 27 -4.523 -9.755 6.762 1.00 1.72 C ATOM 438 O ALA A 27 -3.757 -10.581 7.255 1.00 2.28 O ATOM 439 CB ALA A 27 -4.147 -10.077 4.294 1.00 1.96 C ATOM 0 H ALA A 27 -5.781 -8.105 4.906 1.00 1.21 H new ATOM 0 HA ALA A 27 -5.682 -11.003 5.507 1.00 1.63 H new ATOM 0 HB1 ALA A 27 -3.390 -10.825 4.530 1.00 1.96 H new ATOM 0 HB2 ALA A 27 -4.632 -10.337 3.353 1.00 1.96 H new ATOM 0 HB3 ALA A 27 -3.675 -9.099 4.201 1.00 1.96 H new ATOM 445 N GLY A 28 -4.812 -8.600 7.366 1.00 1.32 N ATOM 446 CA GLY A 28 -4.142 -8.114 8.554 1.00 1.57 C ATOM 447 C GLY A 28 -2.801 -7.475 8.199 1.00 1.75 C ATOM 448 O GLY A 28 -2.362 -7.524 7.052 1.00 3.75 O ATOM 0 H GLY A 28 -5.538 -7.968 7.027 1.00 1.32 H new ATOM 0 HA2 GLY A 28 -4.774 -7.385 9.061 1.00 1.57 H new ATOM 0 HA3 GLY A 28 -3.984 -8.938 9.250 1.00 1.57 H new ATOM 452 N LEU A 29 -2.146 -6.906 9.219 1.00 0.58 N ATOM 453 CA LEU A 29 -0.799 -6.349 9.164 1.00 0.48 C ATOM 454 C LEU A 29 -0.529 -5.510 7.899 1.00 0.51 C ATOM 455 O LEU A 29 -1.443 -4.867 7.379 1.00 1.10 O ATOM 456 CB LEU A 29 0.235 -7.441 9.528 1.00 0.91 C ATOM 457 CG LEU A 29 0.203 -8.753 8.718 1.00 1.22 C ATOM 458 CD1 LEU A 29 0.775 -8.598 7.308 1.00 2.73 C ATOM 459 CD2 LEU A 29 1.020 -9.822 9.451 1.00 2.04 C ATOM 0 H LEU A 29 -2.565 -6.820 10.145 1.00 0.58 H new ATOM 0 HA LEU A 29 -0.686 -5.585 9.934 1.00 0.48 H new ATOM 0 HB2 LEU A 29 1.230 -7.008 9.427 1.00 0.91 H new ATOM 0 HB3 LEU A 29 0.102 -7.692 10.580 1.00 0.91 H new ATOM 0 HG LEU A 29 -0.844 -9.040 8.626 1.00 1.22 H new ATOM 0 HD11 LEU A 29 0.725 -9.555 6.788 1.00 2.73 H new ATOM 0 HD12 LEU A 29 0.195 -7.856 6.759 1.00 2.73 H new ATOM 0 HD13 LEU A 29 1.813 -8.273 7.370 1.00 2.73 H new ATOM 0 HD21 LEU A 29 0.999 -10.751 8.881 1.00 2.04 H new ATOM 0 HD22 LEU A 29 2.051 -9.484 9.556 1.00 2.04 H new ATOM 0 HD23 LEU A 29 0.592 -9.993 10.439 1.00 2.04 H new ATOM 471 N CYS A 30 0.727 -5.459 7.440 1.00 0.28 N ATOM 472 CA CYS A 30 1.141 -4.750 6.241 1.00 0.30 C ATOM 473 C CYS A 30 1.880 -5.748 5.360 1.00 0.27 C ATOM 474 O CYS A 30 2.824 -6.378 5.832 1.00 0.40 O ATOM 475 CB CYS A 30 2.046 -3.571 6.610 1.00 0.48 C ATOM 476 SG CYS A 30 1.299 -2.292 7.653 1.00 0.57 S ATOM 0 H CYS A 30 1.501 -5.927 7.913 1.00 0.28 H new ATOM 0 HA CYS A 30 0.280 -4.344 5.711 1.00 0.30 H new ATOM 0 HB2 CYS A 30 2.926 -3.961 7.122 1.00 0.48 H new ATOM 0 HB3 CYS A 30 2.394 -3.103 5.689 1.00 0.48 H new ATOM 481 N GLN A 31 1.443 -5.915 4.111 1.00 0.36 N ATOM 482 CA GLN A 31 2.026 -6.863 3.166 1.00 0.44 C ATOM 483 C GLN A 31 2.539 -6.116 1.947 1.00 0.38 C ATOM 484 O GLN A 31 2.269 -4.928 1.781 1.00 0.31 O ATOM 485 CB GLN A 31 0.988 -7.922 2.768 1.00 0.71 C ATOM 486 CG GLN A 31 1.031 -9.094 3.758 1.00 0.99 C ATOM 487 CD GLN A 31 -0.352 -9.677 4.014 1.00 0.94 C ATOM 488 OE1 GLN A 31 -1.283 -8.943 4.310 1.00 1.89 O ATOM 489 NE2 GLN A 31 -0.506 -10.994 3.906 1.00 1.75 N ATOM 0 H GLN A 31 0.662 -5.386 3.723 1.00 0.36 H new ATOM 0 HA GLN A 31 2.864 -7.376 3.637 1.00 0.44 H new ATOM 0 HB2 GLN A 31 -0.009 -7.481 2.757 1.00 0.71 H new ATOM 0 HB3 GLN A 31 1.190 -8.280 1.758 1.00 0.71 H new ATOM 0 HG2 GLN A 31 1.686 -9.873 3.369 1.00 0.99 H new ATOM 0 HG3 GLN A 31 1.462 -8.756 4.701 1.00 0.99 H new ATOM 0 HE21 GLN A 31 0.290 -11.582 3.657 1.00 1.75 H new ATOM 0 HE22 GLN A 31 -1.420 -11.416 4.072 1.00 1.75 H new ATOM 498 N THR A 32 3.299 -6.830 1.118 1.00 0.53 N ATOM 499 CA THR A 32 3.865 -6.327 -0.114 1.00 0.43 C ATOM 500 C THR A 32 2.826 -6.429 -1.236 1.00 0.40 C ATOM 501 O THR A 32 1.918 -7.256 -1.160 1.00 0.49 O ATOM 502 CB THR A 32 5.121 -7.153 -0.428 1.00 0.43 C ATOM 503 OG1 THR A 32 4.783 -8.526 -0.498 1.00 0.52 O ATOM 504 CG2 THR A 32 6.171 -6.998 0.679 1.00 0.60 C ATOM 0 H THR A 32 3.540 -7.804 1.299 1.00 0.53 H new ATOM 0 HA THR A 32 4.142 -5.277 -0.021 1.00 0.43 H new ATOM 0 HB THR A 32 5.523 -6.795 -1.376 1.00 0.43 H new ATOM 0 HG1 THR A 32 5.586 -9.051 -0.700 1.00 0.52 H new ATOM 0 HG21 THR A 32 7.050 -7.593 0.432 1.00 0.60 H new ATOM 0 HG22 THR A 32 6.455 -5.949 0.767 1.00 0.60 H new ATOM 0 HG23 THR A 32 5.755 -7.341 1.626 1.00 0.60 H new ATOM 512 N PHE A 33 2.973 -5.637 -2.299 1.00 0.32 N ATOM 513 CA PHE A 33 2.198 -5.757 -3.524 1.00 0.32 C ATOM 514 C PHE A 33 2.985 -5.109 -4.664 1.00 0.26 C ATOM 515 O PHE A 33 3.988 -4.440 -4.413 1.00 0.30 O ATOM 516 CB PHE A 33 0.802 -5.133 -3.357 1.00 0.38 C ATOM 517 CG PHE A 33 0.740 -3.617 -3.441 1.00 0.32 C ATOM 518 CD1 PHE A 33 1.307 -2.819 -2.430 1.00 0.35 C ATOM 519 CD2 PHE A 33 0.074 -3.000 -4.518 1.00 0.33 C ATOM 520 CE1 PHE A 33 1.190 -1.418 -2.493 1.00 0.40 C ATOM 521 CE2 PHE A 33 -0.080 -1.605 -4.555 1.00 0.30 C ATOM 522 CZ PHE A 33 0.475 -0.813 -3.538 1.00 0.32 C ATOM 0 H PHE A 33 3.653 -4.877 -2.328 1.00 0.32 H new ATOM 0 HA PHE A 33 2.037 -6.809 -3.761 1.00 0.32 H new ATOM 0 HB2 PHE A 33 0.146 -5.547 -4.122 1.00 0.38 H new ATOM 0 HB3 PHE A 33 0.400 -5.441 -2.392 1.00 0.38 H new ATOM 0 HD1 PHE A 33 1.831 -3.281 -1.607 1.00 0.35 H new ATOM 0 HD2 PHE A 33 -0.321 -3.604 -5.321 1.00 0.33 H new ATOM 0 HE1 PHE A 33 1.653 -0.805 -1.733 1.00 0.40 H new ATOM 0 HE2 PHE A 33 -0.625 -1.142 -5.365 1.00 0.30 H new ATOM 0 HZ PHE A 33 0.352 0.260 -3.560 1.00 0.32 H new ATOM 532 N VAL A 34 2.545 -5.309 -5.907 1.00 0.29 N ATOM 533 CA VAL A 34 3.082 -4.614 -7.069 1.00 0.29 C ATOM 534 C VAL A 34 2.254 -3.350 -7.259 1.00 0.28 C ATOM 535 O VAL A 34 1.033 -3.440 -7.329 1.00 0.40 O ATOM 536 CB VAL A 34 2.962 -5.504 -8.315 1.00 0.41 C ATOM 537 CG1 VAL A 34 3.281 -4.692 -9.582 1.00 0.51 C ATOM 538 CG2 VAL A 34 3.894 -6.722 -8.222 1.00 0.44 C ATOM 0 H VAL A 34 1.798 -5.966 -6.134 1.00 0.29 H new ATOM 0 HA VAL A 34 4.135 -4.373 -6.922 1.00 0.29 H new ATOM 0 HB VAL A 34 1.935 -5.866 -8.370 1.00 0.41 H new ATOM 0 HG11 VAL A 34 3.192 -5.335 -10.458 1.00 0.51 H new ATOM 0 HG12 VAL A 34 2.580 -3.862 -9.668 1.00 0.51 H new ATOM 0 HG13 VAL A 34 4.297 -4.303 -9.519 1.00 0.51 H new ATOM 0 HG21 VAL A 34 3.786 -7.332 -9.119 1.00 0.44 H new ATOM 0 HG22 VAL A 34 4.927 -6.384 -8.135 1.00 0.44 H new ATOM 0 HG23 VAL A 34 3.632 -7.315 -7.346 1.00 0.44 H new ATOM 548 N TYR A 35 2.911 -2.198 -7.383 1.00 0.27 N ATOM 549 CA TYR A 35 2.281 -0.923 -7.670 1.00 0.25 C ATOM 550 C TYR A 35 2.763 -0.448 -9.040 1.00 0.27 C ATOM 551 O TYR A 35 3.843 -0.832 -9.467 1.00 0.39 O ATOM 552 CB TYR A 35 2.674 0.039 -6.546 1.00 0.25 C ATOM 553 CG TYR A 35 2.411 1.498 -6.828 1.00 0.25 C ATOM 554 CD1 TYR A 35 1.092 1.970 -6.951 1.00 0.27 C ATOM 555 CD2 TYR A 35 3.491 2.388 -6.971 1.00 0.30 C ATOM 556 CE1 TYR A 35 0.859 3.306 -7.318 1.00 0.32 C ATOM 557 CE2 TYR A 35 3.244 3.737 -7.264 1.00 0.36 C ATOM 558 CZ TYR A 35 1.943 4.159 -7.555 1.00 0.36 C ATOM 559 OH TYR A 35 1.749 5.407 -8.057 1.00 0.45 O ATOM 0 H TYR A 35 3.924 -2.131 -7.283 1.00 0.27 H new ATOM 0 HA TYR A 35 1.194 -0.988 -7.708 1.00 0.25 H new ATOM 0 HB2 TYR A 35 2.134 -0.243 -5.642 1.00 0.25 H new ATOM 0 HB3 TYR A 35 3.736 -0.088 -6.335 1.00 0.25 H new ATOM 0 HD1 TYR A 35 0.260 1.307 -6.764 1.00 0.27 H new ATOM 0 HD2 TYR A 35 4.505 2.034 -6.856 1.00 0.30 H new ATOM 0 HE1 TYR A 35 -0.152 3.673 -7.417 1.00 0.32 H new ATOM 0 HE2 TYR A 35 4.057 4.448 -7.265 1.00 0.36 H new ATOM 0 HH TYR A 35 0.916 5.426 -8.574 1.00 0.45 H new ATOM 569 N GLY A 36 1.967 0.362 -9.737 1.00 0.27 N ATOM 570 CA GLY A 36 2.291 0.889 -11.054 1.00 0.36 C ATOM 571 C GLY A 36 3.511 1.804 -10.993 1.00 0.39 C ATOM 572 O GLY A 36 4.633 1.353 -11.199 1.00 0.68 O ATOM 0 H GLY A 36 1.060 0.675 -9.391 1.00 0.27 H new ATOM 0 HA2 GLY A 36 2.484 0.066 -11.742 1.00 0.36 H new ATOM 0 HA3 GLY A 36 1.438 1.441 -11.449 1.00 0.36 H new ATOM 576 N GLY A 37 3.299 3.098 -10.726 1.00 0.42 N ATOM 577 CA GLY A 37 4.404 4.044 -10.587 1.00 0.55 C ATOM 578 C GLY A 37 4.040 5.492 -10.900 1.00 0.84 C ATOM 579 O GLY A 37 4.902 6.247 -11.339 1.00 1.88 O ATOM 0 H GLY A 37 2.374 3.510 -10.603 1.00 0.42 H new ATOM 0 HA2 GLY A 37 4.785 3.991 -9.567 1.00 0.55 H new ATOM 0 HA3 GLY A 37 5.215 3.736 -11.247 1.00 0.55 H new ATOM 583 N CYS A 38 2.789 5.897 -10.667 1.00 0.62 N ATOM 584 CA CYS A 38 2.285 7.237 -10.938 1.00 0.72 C ATOM 585 C CYS A 38 0.883 7.309 -10.319 1.00 0.74 C ATOM 586 O CYS A 38 0.139 6.333 -10.372 1.00 0.73 O ATOM 587 CB CYS A 38 2.338 7.575 -12.451 1.00 0.94 C ATOM 588 SG CYS A 38 1.041 6.962 -13.571 1.00 1.01 S ATOM 0 H CYS A 38 2.080 5.279 -10.272 1.00 0.62 H new ATOM 0 HA CYS A 38 2.911 8.006 -10.485 1.00 0.72 H new ATOM 0 HB2 CYS A 38 2.355 8.661 -12.539 1.00 0.94 H new ATOM 0 HB3 CYS A 38 3.292 7.210 -12.831 1.00 0.94 H new ATOM 593 N ARG A 39 0.527 8.421 -9.665 1.00 0.95 N ATOM 594 CA ARG A 39 -0.792 8.594 -9.049 1.00 0.99 C ATOM 595 C ARG A 39 -1.025 7.659 -7.836 1.00 0.80 C ATOM 596 O ARG A 39 -2.132 7.125 -7.658 1.00 0.90 O ATOM 597 CB ARG A 39 -1.890 8.431 -10.127 1.00 1.14 C ATOM 598 CG ARG A 39 -2.887 9.596 -10.172 1.00 1.58 C ATOM 599 CD ARG A 39 -2.451 10.694 -11.162 1.00 2.08 C ATOM 600 NE ARG A 39 -3.615 11.341 -11.795 1.00 2.69 N ATOM 601 CZ ARG A 39 -4.416 10.757 -12.706 1.00 2.72 C ATOM 602 NH1 ARG A 39 -4.141 9.518 -13.132 1.00 2.87 N ATOM 603 NH2 ARG A 39 -5.492 11.400 -13.171 1.00 3.70 N ATOM 0 H ARG A 39 1.145 9.224 -9.549 1.00 0.95 H new ATOM 0 HA ARG A 39 -0.841 9.604 -8.641 1.00 0.99 H new ATOM 0 HB2 ARG A 39 -1.416 8.332 -11.104 1.00 1.14 H new ATOM 0 HB3 ARG A 39 -2.435 7.505 -9.941 1.00 1.14 H new ATOM 0 HG2 ARG A 39 -3.870 9.221 -10.457 1.00 1.58 H new ATOM 0 HG3 ARG A 39 -2.987 10.026 -9.175 1.00 1.58 H new ATOM 0 HD2 ARG A 39 -1.857 11.443 -10.638 1.00 2.08 H new ATOM 0 HD3 ARG A 39 -1.812 10.260 -11.931 1.00 2.08 H new ATOM 0 HE ARG A 39 -3.829 12.301 -11.523 1.00 2.69 H new ATOM 0 HH11 ARG A 39 -3.328 9.022 -12.766 1.00 2.87 H new ATOM 0 HH12 ARG A 39 -4.744 9.070 -13.822 1.00 2.87 H new ATOM 0 HH21 ARG A 39 -5.710 12.338 -12.836 1.00 3.70 H new ATOM 0 HH22 ARG A 39 -6.095 10.952 -13.861 1.00 3.70 H new ATOM 617 N ALA A 40 0.005 7.493 -6.993 1.00 0.66 N ATOM 618 CA ALA A 40 -0.039 6.649 -5.799 1.00 0.51 C ATOM 619 C ALA A 40 -1.143 7.112 -4.839 1.00 0.60 C ATOM 620 O ALA A 40 -1.452 8.301 -4.783 1.00 0.89 O ATOM 621 CB ALA A 40 1.315 6.653 -5.080 1.00 0.56 C ATOM 0 H ALA A 40 0.906 7.952 -7.128 1.00 0.66 H new ATOM 0 HA ALA A 40 -0.263 5.632 -6.120 1.00 0.51 H new ATOM 0 HB1 ALA A 40 1.259 6.019 -4.195 1.00 0.56 H new ATOM 0 HB2 ALA A 40 2.085 6.272 -5.751 1.00 0.56 H new ATOM 0 HB3 ALA A 40 1.565 7.671 -4.782 1.00 0.56 H new ATOM 627 N LYS A 41 -1.732 6.172 -4.090 1.00 0.48 N ATOM 628 CA LYS A 41 -2.734 6.452 -3.066 1.00 0.50 C ATOM 629 C LYS A 41 -2.134 6.339 -1.668 1.00 0.34 C ATOM 630 O LYS A 41 -0.950 6.058 -1.498 1.00 0.51 O ATOM 631 CB LYS A 41 -3.960 5.527 -3.226 1.00 0.72 C ATOM 632 CG LYS A 41 -5.040 6.176 -4.087 1.00 1.42 C ATOM 633 CD LYS A 41 -4.720 5.922 -5.551 1.00 1.36 C ATOM 634 CE LYS A 41 -5.256 7.066 -6.410 1.00 2.48 C ATOM 635 NZ LYS A 41 -5.025 6.795 -7.835 1.00 3.31 N ATOM 0 H LYS A 41 -1.519 5.179 -4.184 1.00 0.48 H new ATOM 0 HA LYS A 41 -3.073 7.479 -3.198 1.00 0.50 H new ATOM 0 HB2 LYS A 41 -3.650 4.585 -3.678 1.00 0.72 H new ATOM 0 HB3 LYS A 41 -4.369 5.290 -2.244 1.00 0.72 H new ATOM 0 HG2 LYS A 41 -6.018 5.765 -3.838 1.00 1.42 H new ATOM 0 HG3 LYS A 41 -5.085 7.247 -3.891 1.00 1.42 H new ATOM 0 HD2 LYS A 41 -3.642 5.830 -5.685 1.00 1.36 H new ATOM 0 HD3 LYS A 41 -5.163 4.979 -5.870 1.00 1.36 H new ATOM 0 HE2 LYS A 41 -6.323 7.196 -6.227 1.00 2.48 H new ATOM 0 HE3 LYS A 41 -4.768 7.999 -6.128 1.00 2.48 H new ATOM 0 HZ1 LYS A 41 -5.581 7.460 -8.409 1.00 3.31 H new ATOM 0 HZ2 LYS A 41 -4.014 6.911 -8.051 1.00 3.31 H new ATOM 0 HZ3 LYS A 41 -5.316 5.821 -8.055 1.00 3.31 H new ATOM 649 N ARG A 42 -2.981 6.590 -0.671 1.00 0.31 N ATOM 650 CA ARG A 42 -2.624 6.596 0.738 1.00 0.42 C ATOM 651 C ARG A 42 -2.199 5.196 1.186 1.00 0.55 C ATOM 652 O ARG A 42 -1.199 5.043 1.884 1.00 0.72 O ATOM 653 CB ARG A 42 -3.825 7.100 1.548 1.00 0.57 C ATOM 654 CG ARG A 42 -4.199 8.554 1.207 1.00 0.63 C ATOM 655 CD ARG A 42 -3.888 9.497 2.376 1.00 1.27 C ATOM 656 NE ARG A 42 -2.440 9.568 2.638 1.00 3.31 N ATOM 657 CZ ARG A 42 -1.872 9.963 3.790 1.00 4.82 C ATOM 658 NH1 ARG A 42 -2.634 10.280 4.844 1.00 4.72 N ATOM 659 NH2 ARG A 42 -0.540 10.048 3.881 1.00 6.86 N ATOM 0 H ARG A 42 -3.966 6.801 -0.832 1.00 0.31 H new ATOM 0 HA ARG A 42 -1.777 7.262 0.905 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -4.683 6.454 1.360 1.00 0.57 H new ATOM 0 HB3 ARG A 42 -3.598 7.027 2.612 1.00 0.57 H new ATOM 0 HG2 ARG A 42 -3.650 8.875 0.322 1.00 0.63 H new ATOM 0 HG3 ARG A 42 -5.260 8.611 0.963 1.00 0.63 H new ATOM 0 HD2 ARG A 42 -4.268 10.494 2.153 1.00 1.27 H new ATOM 0 HD3 ARG A 42 -4.405 9.152 3.271 1.00 1.27 H new ATOM 0 HE ARG A 42 -1.815 9.294 1.880 1.00 3.31 H new ATOM 0 HH11 ARG A 42 -3.650 10.222 4.775 1.00 4.72 H new ATOM 0 HH12 ARG A 42 -2.199 10.579 5.716 1.00 4.72 H new ATOM 0 HH21 ARG A 42 0.042 9.813 3.077 1.00 6.86 H new ATOM 0 HH22 ARG A 42 -0.107 10.348 4.754 1.00 6.86 H new ATOM 673 N ASN A 43 -2.954 4.173 0.782 1.00 0.61 N ATOM 674 CA ASN A 43 -2.664 2.769 1.066 1.00 0.87 C ATOM 675 C ASN A 43 -1.491 2.273 0.212 1.00 0.83 C ATOM 676 O ASN A 43 -1.636 1.377 -0.615 1.00 1.03 O ATOM 677 CB ASN A 43 -3.975 2.010 0.852 1.00 1.03 C ATOM 678 CG ASN A 43 -3.943 0.489 0.863 1.00 1.73 C ATOM 679 OD1 ASN A 43 -4.157 -0.156 -0.157 1.00 3.72 O ATOM 680 ND2 ASN A 43 -3.753 -0.076 2.046 1.00 0.60 N ATOM 0 H ASN A 43 -3.805 4.303 0.235 1.00 0.61 H new ATOM 0 HA ASN A 43 -2.330 2.607 2.091 1.00 0.87 H new ATOM 0 HB2 ASN A 43 -4.674 2.332 1.623 1.00 1.03 H new ATOM 0 HB3 ASN A 43 -4.389 2.326 -0.106 1.00 1.03 H new ATOM 0 HD21 ASN A 43 -3.782 -1.092 2.137 1.00 0.60 H new ATOM 0 HD22 ASN A 43 -3.578 0.505 2.866 1.00 0.60 H new ATOM 687 N ASN A 44 -0.310 2.860 0.421 1.00 0.66 N ATOM 688 CA ASN A 44 0.920 2.516 -0.282 1.00 0.56 C ATOM 689 C ASN A 44 2.106 3.047 0.524 1.00 0.51 C ATOM 690 O ASN A 44 2.283 4.260 0.607 1.00 0.81 O ATOM 691 CB ASN A 44 0.905 3.111 -1.698 1.00 0.70 C ATOM 692 CG ASN A 44 2.131 2.726 -2.526 1.00 1.39 C ATOM 693 OD1 ASN A 44 3.200 2.417 -2.007 1.00 2.93 O ATOM 694 ND2 ASN A 44 1.991 2.737 -3.848 1.00 1.03 N ATOM 0 H ASN A 44 -0.184 3.608 1.103 1.00 0.66 H new ATOM 0 HA ASN A 44 1.007 1.434 -0.379 1.00 0.56 H new ATOM 0 HB2 ASN A 44 0.006 2.778 -2.216 1.00 0.70 H new ATOM 0 HB3 ASN A 44 0.848 4.197 -1.628 1.00 0.70 H new ATOM 0 HD21 ASN A 44 2.778 2.486 -4.446 1.00 1.03 H new ATOM 0 HD22 ASN A 44 1.096 2.996 -4.264 1.00 1.03 H new ATOM 701 N PHE A 45 2.906 2.156 1.116 1.00 0.30 N ATOM 702 CA PHE A 45 4.081 2.495 1.904 1.00 0.33 C ATOM 703 C PHE A 45 5.308 1.823 1.302 1.00 0.32 C ATOM 704 O PHE A 45 5.186 0.956 0.433 1.00 0.40 O ATOM 705 CB PHE A 45 3.875 2.011 3.338 1.00 0.35 C ATOM 706 CG PHE A 45 2.565 2.470 3.932 1.00 0.34 C ATOM 707 CD1 PHE A 45 2.439 3.774 4.435 1.00 0.36 C ATOM 708 CD2 PHE A 45 1.456 1.609 3.935 1.00 0.36 C ATOM 709 CE1 PHE A 45 1.225 4.184 5.006 1.00 0.36 C ATOM 710 CE2 PHE A 45 0.244 2.015 4.515 1.00 0.38 C ATOM 711 CZ PHE A 45 0.142 3.291 5.089 1.00 0.34 C ATOM 0 H PHE A 45 2.744 1.151 1.055 1.00 0.30 H new ATOM 0 HA PHE A 45 4.230 3.575 1.902 1.00 0.33 H new ATOM 0 HB2 PHE A 45 3.915 0.922 3.357 1.00 0.35 H new ATOM 0 HB3 PHE A 45 4.695 2.371 3.959 1.00 0.35 H new ATOM 0 HD1 PHE A 45 3.273 4.459 4.383 1.00 0.36 H new ATOM 0 HD2 PHE A 45 1.536 0.629 3.489 1.00 0.36 H new ATOM 0 HE1 PHE A 45 1.122 5.191 5.384 1.00 0.36 H new ATOM 0 HE2 PHE A 45 -0.606 1.348 4.519 1.00 0.38 H new ATOM 0 HZ PHE A 45 -0.766 3.587 5.593 1.00 0.34 H new ATOM 721 N LYS A 46 6.494 2.206 1.788 1.00 0.43 N ATOM 722 CA LYS A 46 7.761 1.703 1.326 1.00 0.48 C ATOM 723 C LYS A 46 8.278 0.611 2.275 1.00 0.52 C ATOM 724 O LYS A 46 9.124 -0.184 1.871 1.00 0.58 O ATOM 725 CB LYS A 46 8.723 2.896 1.193 1.00 0.62 C ATOM 726 CG LYS A 46 10.116 2.336 0.943 1.00 2.14 C ATOM 727 CD LYS A 46 11.124 3.330 0.355 1.00 2.22 C ATOM 728 CE LYS A 46 12.503 2.681 0.132 1.00 4.00 C ATOM 729 NZ LYS A 46 12.444 1.428 -0.655 1.00 5.16 N ATOM 0 H LYS A 46 6.585 2.895 2.535 1.00 0.43 H new ATOM 0 HA LYS A 46 7.667 1.228 0.349 1.00 0.48 H new ATOM 0 HB2 LYS A 46 8.418 3.545 0.372 1.00 0.62 H new ATOM 0 HB3 LYS A 46 8.710 3.501 2.099 1.00 0.62 H new ATOM 0 HG2 LYS A 46 10.512 1.956 1.885 1.00 2.14 H new ATOM 0 HG3 LYS A 46 10.032 1.485 0.267 1.00 2.14 H new ATOM 0 HD2 LYS A 46 10.746 3.714 -0.592 1.00 2.22 H new ATOM 0 HD3 LYS A 46 11.228 4.183 1.026 1.00 2.22 H new ATOM 0 HE2 LYS A 46 13.152 3.392 -0.379 1.00 4.00 H new ATOM 0 HE3 LYS A 46 12.959 2.472 1.100 1.00 4.00 H new ATOM 0 HZ1 LYS A 46 13.408 1.134 -0.913 1.00 5.16 H new ATOM 0 HZ2 LYS A 46 11.995 0.682 -0.086 1.00 5.16 H new ATOM 0 HZ3 LYS A 46 11.887 1.587 -1.519 1.00 5.16 H new ATOM 743 N SER A 47 7.811 0.568 3.525 1.00 0.57 N ATOM 744 CA SER A 47 8.151 -0.493 4.456 1.00 0.62 C ATOM 745 C SER A 47 6.947 -0.800 5.341 1.00 0.55 C ATOM 746 O SER A 47 6.056 0.038 5.513 1.00 0.54 O ATOM 747 CB SER A 47 9.361 -0.075 5.303 1.00 0.77 C ATOM 748 OG SER A 47 8.994 0.938 6.217 1.00 0.81 O ATOM 0 H SER A 47 7.185 1.273 3.914 1.00 0.57 H new ATOM 0 HA SER A 47 8.416 -1.395 3.904 1.00 0.62 H new ATOM 0 HB2 SER A 47 9.751 -0.938 5.843 1.00 0.77 H new ATOM 0 HB3 SER A 47 10.161 0.283 4.655 1.00 0.77 H new ATOM 0 HG SER A 47 9.774 1.194 6.752 1.00 0.81 H new ATOM 754 N ALA A 48 6.946 -2.004 5.918 1.00 0.52 N ATOM 755 CA ALA A 48 5.967 -2.397 6.917 1.00 0.45 C ATOM 756 C ALA A 48 6.106 -1.527 8.164 1.00 0.44 C ATOM 757 O ALA A 48 5.108 -1.207 8.800 1.00 0.42 O ATOM 758 CB ALA A 48 6.120 -3.880 7.260 1.00 0.44 C ATOM 0 H ALA A 48 7.628 -2.731 5.701 1.00 0.52 H new ATOM 0 HA ALA A 48 4.967 -2.248 6.509 1.00 0.45 H new ATOM 0 HB1 ALA A 48 5.379 -4.158 8.010 1.00 0.44 H new ATOM 0 HB2 ALA A 48 5.970 -4.479 6.362 1.00 0.44 H new ATOM 0 HB3 ALA A 48 7.120 -4.061 7.653 1.00 0.44 H new ATOM 764 N GLU A 49 7.339 -1.134 8.503 1.00 0.52 N ATOM 765 CA GLU A 49 7.596 -0.226 9.607 1.00 0.57 C ATOM 766 C GLU A 49 6.819 1.080 9.396 1.00 0.54 C ATOM 767 O GLU A 49 6.064 1.495 10.276 1.00 0.53 O ATOM 768 CB GLU A 49 9.111 -0.008 9.767 1.00 0.74 C ATOM 769 CG GLU A 49 9.392 0.963 10.918 1.00 2.02 C ATOM 770 CD GLU A 49 10.862 1.083 11.278 1.00 1.89 C ATOM 771 OE1 GLU A 49 11.441 0.044 11.658 1.00 2.31 O ATOM 772 OE2 GLU A 49 11.354 2.233 11.203 1.00 2.51 O ATOM 0 H GLU A 49 8.181 -1.441 8.015 1.00 0.52 H new ATOM 0 HA GLU A 49 7.241 -0.659 10.542 1.00 0.57 H new ATOM 0 HB2 GLU A 49 9.604 -0.961 9.958 1.00 0.74 H new ATOM 0 HB3 GLU A 49 9.528 0.386 8.840 1.00 0.74 H new ATOM 0 HG2 GLU A 49 9.012 1.949 10.649 1.00 2.02 H new ATOM 0 HG3 GLU A 49 8.838 0.637 11.798 1.00 2.02 H new ATOM 779 N ASP A 50 6.992 1.728 8.237 1.00 0.55 N ATOM 780 CA ASP A 50 6.352 3.019 7.994 1.00 0.59 C ATOM 781 C ASP A 50 4.827 2.856 7.945 1.00 0.52 C ATOM 782 O ASP A 50 4.075 3.586 8.598 1.00 0.55 O ATOM 783 CB ASP A 50 6.910 3.675 6.724 1.00 0.76 C ATOM 784 CG ASP A 50 6.981 5.185 6.900 1.00 1.72 C ATOM 785 OD1 ASP A 50 5.950 5.758 7.306 1.00 2.84 O ATOM 786 OD2 ASP A 50 8.078 5.733 6.659 1.00 2.47 O ATOM 0 H ASP A 50 7.562 1.382 7.465 1.00 0.55 H new ATOM 0 HA ASP A 50 6.581 3.690 8.822 1.00 0.59 H new ATOM 0 HB2 ASP A 50 7.903 3.280 6.508 1.00 0.76 H new ATOM 0 HB3 ASP A 50 6.277 3.430 5.871 1.00 0.76 H new ATOM 791 N CYS A 51 4.379 1.835 7.201 1.00 0.46 N ATOM 792 CA CYS A 51 2.986 1.389 7.203 1.00 0.37 C ATOM 793 C CYS A 51 2.390 1.279 8.612 1.00 0.37 C ATOM 794 O CYS A 51 1.356 1.885 8.899 1.00 0.43 O ATOM 795 CB CYS A 51 2.868 0.058 6.462 1.00 0.32 C ATOM 796 SG CYS A 51 1.199 -0.628 6.414 1.00 0.42 S ATOM 0 H CYS A 51 4.980 1.295 6.578 1.00 0.46 H new ATOM 0 HA CYS A 51 2.404 2.152 6.686 1.00 0.37 H new ATOM 0 HB2 CYS A 51 3.221 0.194 5.440 1.00 0.32 H new ATOM 0 HB3 CYS A 51 3.531 -0.666 6.935 1.00 0.32 H new ATOM 801 N MET A 52 3.032 0.523 9.511 1.00 0.38 N ATOM 802 CA MET A 52 2.558 0.425 10.886 1.00 0.47 C ATOM 803 C MET A 52 2.595 1.790 11.564 1.00 0.55 C ATOM 804 O MET A 52 1.556 2.234 12.034 1.00 0.69 O ATOM 805 CB MET A 52 3.301 -0.632 11.719 1.00 0.58 C ATOM 806 CG MET A 52 2.443 -1.891 11.906 1.00 1.01 C ATOM 807 SD MET A 52 3.033 -3.018 13.194 1.00 1.74 S ATOM 808 CE MET A 52 1.721 -4.259 13.182 1.00 1.93 C ATOM 0 H MET A 52 3.871 -0.022 9.309 1.00 0.38 H new ATOM 0 HA MET A 52 1.524 0.084 10.832 1.00 0.47 H new ATOM 0 HB2 MET A 52 4.237 -0.896 11.226 1.00 0.58 H new ATOM 0 HB3 MET A 52 3.559 -0.216 12.693 1.00 0.58 H new ATOM 0 HG2 MET A 52 1.424 -1.588 12.145 1.00 1.01 H new ATOM 0 HG3 MET A 52 2.402 -2.431 10.960 1.00 1.01 H new ATOM 0 HE1 MET A 52 1.939 -5.026 13.925 1.00 1.93 H new ATOM 0 HE2 MET A 52 0.769 -3.784 13.419 1.00 1.93 H new ATOM 0 HE3 MET A 52 1.662 -4.717 12.194 1.00 1.93 H new ATOM 818 N ARG A 53 3.749 2.463 11.604 1.00 0.56 N ATOM 819 CA ARG A 53 3.879 3.778 12.234 1.00 0.64 C ATOM 820 C ARG A 53 2.741 4.722 11.832 1.00 0.65 C ATOM 821 O ARG A 53 2.213 5.446 12.670 1.00 0.75 O ATOM 822 CB ARG A 53 5.248 4.392 11.902 1.00 0.72 C ATOM 823 CG ARG A 53 6.288 3.954 12.940 1.00 1.13 C ATOM 824 CD ARG A 53 7.729 4.100 12.441 1.00 1.60 C ATOM 825 NE ARG A 53 8.005 5.419 11.856 1.00 2.07 N ATOM 826 CZ ARG A 53 9.234 5.897 11.594 1.00 2.86 C ATOM 827 NH1 ARG A 53 10.322 5.152 11.837 1.00 3.46 N ATOM 828 NH2 ARG A 53 9.362 7.132 11.090 1.00 4.27 N ATOM 0 H ARG A 53 4.617 2.111 11.201 1.00 0.56 H new ATOM 0 HA ARG A 53 3.809 3.639 13.313 1.00 0.64 H new ATOM 0 HB2 ARG A 53 5.563 4.080 10.906 1.00 0.72 H new ATOM 0 HB3 ARG A 53 5.174 5.479 11.887 1.00 0.72 H new ATOM 0 HG2 ARG A 53 6.161 4.547 13.846 1.00 1.13 H new ATOM 0 HG3 ARG A 53 6.107 2.914 13.211 1.00 1.13 H new ATOM 0 HD2 ARG A 53 8.414 3.927 13.271 1.00 1.60 H new ATOM 0 HD3 ARG A 53 7.929 3.330 11.696 1.00 1.60 H new ATOM 0 HE ARG A 53 7.208 6.014 11.633 1.00 2.07 H new ATOM 0 HH11 ARG A 53 10.222 4.214 12.224 1.00 3.46 H new ATOM 0 HH12 ARG A 53 11.250 5.524 11.635 1.00 3.46 H new ATOM 0 HH21 ARG A 53 8.533 7.698 10.910 1.00 4.27 H new ATOM 0 HH22 ARG A 53 10.289 7.506 10.887 1.00 4.27 H new ATOM 842 N THR A 54 2.352 4.700 10.557 1.00 0.57 N ATOM 843 CA THR A 54 1.243 5.497 10.055 1.00 0.58 C ATOM 844 C THR A 54 -0.099 5.144 10.721 1.00 0.66 C ATOM 845 O THR A 54 -0.926 6.031 10.932 1.00 0.75 O ATOM 846 CB THR A 54 1.175 5.336 8.529 1.00 0.61 C ATOM 847 OG1 THR A 54 2.350 5.849 7.932 1.00 0.62 O ATOM 848 CG2 THR A 54 -0.050 6.057 7.960 1.00 0.64 C ATOM 0 H THR A 54 2.802 4.125 9.844 1.00 0.57 H new ATOM 0 HA THR A 54 1.425 6.541 10.310 1.00 0.58 H new ATOM 0 HB THR A 54 1.090 4.273 8.303 1.00 0.61 H new ATOM 0 HG1 THR A 54 3.079 5.203 8.038 1.00 0.62 H new ATOM 0 HG21 THR A 54 -0.077 5.929 6.878 1.00 0.64 H new ATOM 0 HG22 THR A 54 -0.955 5.637 8.398 1.00 0.64 H new ATOM 0 HG23 THR A 54 0.009 7.119 8.199 1.00 0.64 H new ATOM 856 N CYS A 55 -0.363 3.858 10.980 1.00 0.84 N ATOM 857 CA CYS A 55 -1.675 3.363 11.404 1.00 0.99 C ATOM 858 C CYS A 55 -1.574 2.598 12.721 1.00 1.23 C ATOM 859 O CYS A 55 -2.126 3.014 13.737 1.00 2.26 O ATOM 860 CB CYS A 55 -2.278 2.460 10.320 1.00 1.17 C ATOM 861 SG CYS A 55 -2.736 3.290 8.783 1.00 1.71 S ATOM 0 H CYS A 55 0.339 3.123 10.899 1.00 0.84 H new ATOM 0 HA CYS A 55 -2.326 4.224 11.556 1.00 0.99 H new ATOM 0 HB2 CYS A 55 -1.561 1.672 10.088 1.00 1.17 H new ATOM 0 HB3 CYS A 55 -3.164 1.974 10.728 1.00 1.17 H new ATOM 866 N GLY A 56 -0.887 1.455 12.700 1.00 0.78 N ATOM 867 CA GLY A 56 -0.623 0.645 13.876 1.00 1.09 C ATOM 868 C GLY A 56 0.528 1.251 14.675 1.00 2.31 C ATOM 869 O GLY A 56 1.580 0.632 14.819 1.00 3.35 O ATOM 0 H GLY A 56 -0.493 1.064 11.844 1.00 0.78 H new ATOM 0 HA2 GLY A 56 -1.517 0.587 14.497 1.00 1.09 H new ATOM 0 HA3 GLY A 56 -0.374 -0.374 13.579 1.00 1.09 H new ATOM 873 N GLY A 57 0.318 2.462 15.187 1.00 3.39 N ATOM 874 CA GLY A 57 1.306 3.204 15.953 1.00 5.52 C ATOM 875 C GLY A 57 0.616 4.394 16.602 1.00 6.39 C ATOM 876 O GLY A 57 0.779 5.531 16.165 1.00 7.40 O ATOM 0 H GLY A 57 -0.564 2.962 15.076 1.00 3.39 H new ATOM 0 HA2 GLY A 57 1.754 2.565 16.713 1.00 5.52 H new ATOM 0 HA3 GLY A 57 2.114 3.542 15.304 1.00 5.52 H new ATOM 880 N ALA A 58 -0.193 4.113 17.623 1.00 6.52 N ATOM 881 CA ALA A 58 -0.951 5.093 18.378 1.00 7.82 C ATOM 882 C ALA A 58 -1.130 4.518 19.782 1.00 8.18 C ATOM 883 O ALA A 58 -0.156 3.949 20.272 1.00 8.70 O ATOM 884 CB ALA A 58 -2.288 5.358 17.675 1.00 7.96 C ATOM 0 H ALA A 58 -0.339 3.159 17.954 1.00 6.52 H new ATOM 0 HA ALA A 58 -0.441 6.054 18.443 1.00 7.82 H new ATOM 0 HB1 ALA A 58 -2.858 6.094 18.242 1.00 7.96 H new ATOM 0 HB2 ALA A 58 -2.102 5.738 16.671 1.00 7.96 H new ATOM 0 HB3 ALA A 58 -2.856 4.430 17.612 1.00 7.96 H new TER 890 ALA A 58