USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 THR OG1 : rot -150:sc= 0.2 USER MOD Set 1.2: A 38 TYR OH : rot 153:sc= 0.164 USER MOD Set 2.1: A 7 THR OG1 : rot -175:sc= 0.155 USER MOD Set 2.2: A 9 LYS NZ :NH3+ -118:sc= 0.145 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -163:sc= -0.0586 (180deg=-0.381) USER MOD Single : A 2 THR OG1 : rot 54:sc= 0.34 USER MOD Single : A 6 THR OG1 : rot 180:sc=-0.00857 USER MOD Single : A 8 TYR OH : rot 89:sc= -0.195 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0.4) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0222 (180deg=-0.26) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -0.134 (180deg=-0.487) USER MOD Single : A 30 THR OG1 : rot 79:sc= 0.404 USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 0.00397 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -114:sc= 0.135 (180deg=-1.91!) USER MOD Single : A 37 GLN : amide:sc= -1.93 K(o=-1.9,f=-4!) USER MOD Single : A 40 ASN : amide:sc= -0.17 K(o=-0.17,f=-1.6) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.034 F(o=-1.1,f=-0.034) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 50 TYR OH : rot 174:sc= -0.111 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 68:sc= 0.57 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.407 3.964 1.740 1.00 0.65 N ATOM 2 CA LEU A 1 0.559 4.511 0.361 1.00 0.49 C ATOM 3 C LEU A 1 1.911 4.047 -0.185 1.00 0.44 C ATOM 4 O LEU A 1 1.954 3.407 -1.219 1.00 0.41 O ATOM 5 CB LEU A 1 0.510 6.063 0.384 1.00 0.56 C ATOM 6 CG LEU A 1 -0.868 6.572 0.902 1.00 0.63 C ATOM 7 CD1 LEU A 1 -0.821 8.111 0.999 1.00 0.78 C ATOM 8 CD2 LEU A 1 -2.001 6.187 -0.084 1.00 0.76 C ATOM 0 H1 LEU A 1 -0.592 4.012 2.024 1.00 0.65 H new ATOM 0 H2 LEU A 1 0.725 2.974 1.758 1.00 0.65 H new ATOM 0 H3 LEU A 1 0.982 4.524 2.401 1.00 0.65 H new ATOM 0 HA LEU A 1 -0.254 4.154 -0.271 1.00 0.49 H new ATOM 0 HB2 LEU A 1 1.306 6.446 1.023 1.00 0.56 H new ATOM 0 HB3 LEU A 1 0.691 6.451 -0.618 1.00 0.56 H new ATOM 0 HG LEU A 1 -1.066 6.119 1.873 1.00 0.63 H new ATOM 0 HD11 LEU A 1 -1.780 8.482 1.361 1.00 0.78 H new ATOM 0 HD12 LEU A 1 -0.033 8.408 1.691 1.00 0.78 H new ATOM 0 HD13 LEU A 1 -0.617 8.532 0.014 1.00 0.78 H new ATOM 0 HD21 LEU A 1 -2.955 6.552 0.297 1.00 0.76 H new ATOM 0 HD22 LEU A 1 -1.804 6.635 -1.058 1.00 0.76 H new ATOM 0 HD23 LEU A 1 -2.042 5.103 -0.185 1.00 0.76 H new ATOM 22 N THR A 2 2.947 4.393 0.548 1.00 0.54 N ATOM 23 CA THR A 2 4.381 4.057 0.227 1.00 0.58 C ATOM 24 C THR A 2 4.599 3.402 -1.170 1.00 0.45 C ATOM 25 O THR A 2 4.897 2.228 -1.269 1.00 0.48 O ATOM 26 CB THR A 2 4.890 3.129 1.364 1.00 0.77 C ATOM 27 OG1 THR A 2 4.039 1.988 1.359 1.00 0.70 O ATOM 28 CG2 THR A 2 4.693 3.769 2.757 1.00 0.95 C ATOM 0 H THR A 2 2.849 4.929 1.410 1.00 0.54 H new ATOM 0 HA THR A 2 4.947 4.987 0.170 1.00 0.58 H new ATOM 0 HB THR A 2 5.946 2.918 1.198 1.00 0.77 H new ATOM 0 HG1 THR A 2 4.019 1.599 0.460 1.00 0.70 H new ATOM 0 HG21 THR A 2 5.061 3.089 3.525 1.00 0.95 H new ATOM 0 HG22 THR A 2 5.245 4.707 2.808 1.00 0.95 H new ATOM 0 HG23 THR A 2 3.633 3.963 2.922 1.00 0.95 H new ATOM 36 N PRO A 3 4.449 4.205 -2.207 1.00 0.41 N ATOM 37 CA PRO A 3 4.594 3.803 -3.635 1.00 0.39 C ATOM 38 C PRO A 3 5.391 2.533 -3.980 1.00 0.44 C ATOM 39 O PRO A 3 4.815 1.581 -4.470 1.00 0.64 O ATOM 40 CB PRO A 3 5.150 5.075 -4.265 1.00 0.59 C ATOM 41 CG PRO A 3 4.277 6.157 -3.580 1.00 0.79 C ATOM 42 CD PRO A 3 4.143 5.668 -2.111 1.00 0.51 C ATOM 0 HA PRO A 3 3.635 3.463 -4.026 1.00 0.39 H new ATOM 0 HB2 PRO A 3 6.211 5.209 -4.055 1.00 0.59 H new ATOM 0 HB3 PRO A 3 5.037 5.081 -5.349 1.00 0.59 H new ATOM 0 HG2 PRO A 3 4.747 7.139 -3.631 1.00 0.79 H new ATOM 0 HG3 PRO A 3 3.303 6.245 -4.061 1.00 0.79 H new ATOM 0 HD2 PRO A 3 4.841 6.183 -1.450 1.00 0.51 H new ATOM 0 HD3 PRO A 3 3.142 5.845 -1.718 1.00 0.51 H new ATOM 50 N ALA A 4 6.677 2.551 -3.722 1.00 0.55 N ATOM 51 CA ALA A 4 7.532 1.356 -4.030 1.00 0.76 C ATOM 52 C ALA A 4 8.281 0.807 -2.800 1.00 0.78 C ATOM 53 O ALA A 4 9.427 0.407 -2.902 1.00 1.05 O ATOM 54 CB ALA A 4 8.524 1.777 -5.133 1.00 1.03 C ATOM 0 H ALA A 4 7.174 3.341 -3.311 1.00 0.55 H new ATOM 0 HA ALA A 4 6.890 0.539 -4.360 1.00 0.76 H new ATOM 0 HB1 ALA A 4 9.166 0.933 -5.386 1.00 1.03 H new ATOM 0 HB2 ALA A 4 7.972 2.091 -6.019 1.00 1.03 H new ATOM 0 HB3 ALA A 4 9.137 2.604 -4.775 1.00 1.03 H new ATOM 60 N VAL A 5 7.616 0.796 -1.670 1.00 0.59 N ATOM 61 CA VAL A 5 8.248 0.276 -0.414 1.00 0.64 C ATOM 62 C VAL A 5 7.278 -0.767 0.149 1.00 0.39 C ATOM 63 O VAL A 5 6.138 -0.451 0.437 1.00 0.48 O ATOM 64 CB VAL A 5 8.446 1.430 0.595 1.00 0.93 C ATOM 65 CG1 VAL A 5 9.214 0.907 1.825 1.00 1.17 C ATOM 66 CG2 VAL A 5 9.260 2.571 -0.050 1.00 1.17 C ATOM 0 H VAL A 5 6.657 1.127 -1.562 1.00 0.59 H new ATOM 0 HA VAL A 5 9.228 -0.160 -0.607 1.00 0.64 H new ATOM 0 HB VAL A 5 7.468 1.807 0.892 1.00 0.93 H new ATOM 0 HG11 VAL A 5 9.355 1.719 2.538 1.00 1.17 H new ATOM 0 HG12 VAL A 5 8.645 0.105 2.296 1.00 1.17 H new ATOM 0 HG13 VAL A 5 10.186 0.526 1.512 1.00 1.17 H new ATOM 0 HG21 VAL A 5 9.392 3.377 0.672 1.00 1.17 H new ATOM 0 HG22 VAL A 5 10.236 2.194 -0.355 1.00 1.17 H new ATOM 0 HG23 VAL A 5 8.728 2.949 -0.923 1.00 1.17 H new ATOM 76 N THR A 6 7.786 -1.965 0.283 1.00 0.28 N ATOM 77 CA THR A 6 6.991 -3.118 0.809 1.00 0.33 C ATOM 78 C THR A 6 7.883 -3.895 1.785 1.00 0.28 C ATOM 79 O THR A 6 9.055 -3.599 1.909 1.00 0.35 O ATOM 80 CB THR A 6 6.565 -3.980 -0.410 1.00 0.57 C ATOM 81 OG1 THR A 6 5.830 -3.072 -1.225 1.00 0.78 O ATOM 82 CG2 THR A 6 5.546 -5.089 -0.058 1.00 1.00 C ATOM 0 H THR A 6 8.749 -2.199 0.042 1.00 0.28 H new ATOM 0 HA THR A 6 6.094 -2.807 1.344 1.00 0.33 H new ATOM 0 HB THR A 6 7.450 -4.447 -0.843 1.00 0.57 H new ATOM 0 HG1 THR A 6 5.518 -3.535 -2.031 1.00 0.78 H new ATOM 0 HG21 THR A 6 5.294 -5.651 -0.958 1.00 1.00 H new ATOM 0 HG22 THR A 6 5.982 -5.762 0.680 1.00 1.00 H new ATOM 0 HG23 THR A 6 4.643 -4.637 0.352 1.00 1.00 H new ATOM 90 N THR A 7 7.329 -4.872 2.455 1.00 0.32 N ATOM 91 CA THR A 7 8.110 -5.676 3.414 1.00 0.29 C ATOM 92 C THR A 7 8.417 -7.052 2.829 1.00 0.28 C ATOM 93 O THR A 7 7.683 -7.561 2.003 1.00 0.38 O ATOM 94 CB THR A 7 7.280 -5.796 4.678 1.00 0.40 C ATOM 95 OG1 THR A 7 6.008 -6.281 4.263 1.00 0.52 O ATOM 96 CG2 THR A 7 7.022 -4.430 5.347 1.00 0.59 C ATOM 0 H THR A 7 6.350 -5.144 2.369 1.00 0.32 H new ATOM 0 HA THR A 7 9.066 -5.200 3.633 1.00 0.29 H new ATOM 0 HB THR A 7 7.807 -6.435 5.386 1.00 0.40 H new ATOM 0 HG1 THR A 7 5.400 -6.305 5.032 1.00 0.52 H new ATOM 0 HG21 THR A 7 6.424 -4.573 6.247 1.00 0.59 H new ATOM 0 HG22 THR A 7 7.974 -3.970 5.613 1.00 0.59 H new ATOM 0 HG23 THR A 7 6.486 -3.781 4.654 1.00 0.59 H new ATOM 104 N TYR A 8 9.508 -7.602 3.294 1.00 0.23 N ATOM 105 CA TYR A 8 9.951 -8.947 2.835 1.00 0.24 C ATOM 106 C TYR A 8 10.139 -9.755 4.103 1.00 0.25 C ATOM 107 O TYR A 8 10.247 -9.191 5.176 1.00 0.29 O ATOM 108 CB TYR A 8 11.263 -8.864 2.092 1.00 0.26 C ATOM 109 CG TYR A 8 11.363 -9.971 1.022 1.00 0.29 C ATOM 110 CD1 TYR A 8 10.542 -9.892 -0.089 1.00 0.41 C ATOM 111 CD2 TYR A 8 12.245 -11.032 1.119 1.00 0.37 C ATOM 112 CE1 TYR A 8 10.601 -10.848 -1.079 1.00 0.45 C ATOM 113 CE2 TYR A 8 12.303 -11.991 0.123 1.00 0.44 C ATOM 114 CZ TYR A 8 11.480 -11.904 -0.984 1.00 0.42 C ATOM 115 OH TYR A 8 11.514 -12.838 -2.000 1.00 0.53 O ATOM 0 H TYR A 8 10.120 -7.166 3.984 1.00 0.23 H new ATOM 0 HA TYR A 8 9.225 -9.391 2.153 1.00 0.24 H new ATOM 0 HB2 TYR A 8 11.356 -7.886 1.619 1.00 0.26 H new ATOM 0 HB3 TYR A 8 12.090 -8.958 2.796 1.00 0.26 H new ATOM 0 HD1 TYR A 8 9.847 -9.071 -0.181 1.00 0.41 H new ATOM 0 HD2 TYR A 8 12.894 -11.113 1.979 1.00 0.37 H new ATOM 0 HE1 TYR A 8 9.952 -10.769 -1.938 1.00 0.45 H new ATOM 0 HE2 TYR A 8 12.997 -12.814 0.211 1.00 0.44 H new ATOM 0 HH TYR A 8 12.155 -12.553 -2.685 1.00 0.53 H new ATOM 125 N LYS A 9 10.203 -11.046 3.941 1.00 0.28 N ATOM 126 CA LYS A 9 10.372 -11.926 5.146 1.00 0.31 C ATOM 127 C LYS A 9 11.646 -12.764 5.079 1.00 0.28 C ATOM 128 O LYS A 9 12.139 -13.035 4.004 1.00 0.37 O ATOM 129 CB LYS A 9 9.140 -12.873 5.250 1.00 0.38 C ATOM 130 CG LYS A 9 7.813 -12.178 4.811 1.00 0.39 C ATOM 131 CD LYS A 9 7.438 -10.997 5.732 1.00 0.37 C ATOM 132 CE LYS A 9 6.256 -10.221 5.122 1.00 0.45 C ATOM 133 NZ LYS A 9 5.941 -9.028 5.962 1.00 0.54 N ATOM 0 H LYS A 9 10.147 -11.531 3.045 1.00 0.28 H new ATOM 0 HA LYS A 9 10.450 -11.283 6.023 1.00 0.31 H new ATOM 0 HB2 LYS A 9 9.308 -13.753 4.629 1.00 0.38 H new ATOM 0 HB3 LYS A 9 9.040 -13.223 6.278 1.00 0.38 H new ATOM 0 HG2 LYS A 9 7.915 -11.819 3.787 1.00 0.39 H new ATOM 0 HG3 LYS A 9 7.004 -12.909 4.814 1.00 0.39 H new ATOM 0 HD2 LYS A 9 7.172 -11.366 6.723 1.00 0.37 H new ATOM 0 HD3 LYS A 9 8.295 -10.335 5.858 1.00 0.37 H new ATOM 0 HE2 LYS A 9 6.501 -9.907 4.107 1.00 0.45 H new ATOM 0 HE3 LYS A 9 5.382 -10.869 5.053 1.00 0.45 H new ATOM 0 HZ1 LYS A 9 4.974 -9.112 6.336 1.00 0.54 H new ATOM 0 HZ2 LYS A 9 6.615 -8.972 6.752 1.00 0.54 H new ATOM 0 HZ3 LYS A 9 6.014 -8.167 5.383 1.00 0.54 H new ATOM 147 N LEU A 10 12.138 -13.135 6.237 1.00 0.23 N ATOM 148 CA LEU A 10 13.378 -13.970 6.321 1.00 0.26 C ATOM 149 C LEU A 10 13.219 -15.093 7.348 1.00 0.26 C ATOM 150 O LEU A 10 12.622 -14.901 8.386 1.00 0.31 O ATOM 151 CB LEU A 10 14.595 -13.100 6.748 1.00 0.30 C ATOM 152 CG LEU A 10 14.738 -12.912 8.320 1.00 0.27 C ATOM 153 CD1 LEU A 10 15.535 -14.056 8.978 1.00 0.35 C ATOM 154 CD2 LEU A 10 15.411 -11.592 8.695 1.00 0.37 C ATOM 0 H LEU A 10 11.728 -12.891 7.139 1.00 0.23 H new ATOM 0 HA LEU A 10 13.545 -14.396 5.332 1.00 0.26 H new ATOM 0 HB2 LEU A 10 15.507 -13.556 6.363 1.00 0.30 H new ATOM 0 HB3 LEU A 10 14.508 -12.119 6.282 1.00 0.30 H new ATOM 0 HG LEU A 10 13.714 -12.916 8.694 1.00 0.27 H new ATOM 0 HD11 LEU A 10 15.604 -13.881 10.052 1.00 0.35 H new ATOM 0 HD12 LEU A 10 15.028 -15.004 8.797 1.00 0.35 H new ATOM 0 HD13 LEU A 10 16.537 -14.094 8.551 1.00 0.35 H new ATOM 0 HD21 LEU A 10 15.483 -11.516 9.780 1.00 0.37 H new ATOM 0 HD22 LEU A 10 16.411 -11.557 8.262 1.00 0.37 H new ATOM 0 HD23 LEU A 10 14.820 -10.760 8.311 1.00 0.37 H new ATOM 166 N VAL A 11 13.768 -16.232 7.037 1.00 0.30 N ATOM 167 CA VAL A 11 13.698 -17.391 7.965 1.00 0.32 C ATOM 168 C VAL A 11 15.139 -17.851 8.209 1.00 0.26 C ATOM 169 O VAL A 11 15.991 -17.797 7.343 1.00 0.37 O ATOM 170 CB VAL A 11 12.861 -18.542 7.334 1.00 0.40 C ATOM 171 CG1 VAL A 11 11.381 -18.113 7.274 1.00 0.50 C ATOM 172 CG2 VAL A 11 13.372 -18.928 5.922 1.00 0.52 C ATOM 0 H VAL A 11 14.269 -16.411 6.167 1.00 0.30 H new ATOM 0 HA VAL A 11 13.214 -17.112 8.901 1.00 0.32 H new ATOM 0 HB VAL A 11 12.968 -19.427 7.961 1.00 0.40 H new ATOM 0 HG11 VAL A 11 10.788 -18.914 6.833 1.00 0.50 H new ATOM 0 HG12 VAL A 11 11.021 -17.907 8.282 1.00 0.50 H new ATOM 0 HG13 VAL A 11 11.287 -17.214 6.665 1.00 0.50 H new ATOM 0 HG21 VAL A 11 12.758 -19.735 5.521 1.00 0.52 H new ATOM 0 HG22 VAL A 11 13.309 -18.062 5.263 1.00 0.52 H new ATOM 0 HG23 VAL A 11 14.408 -19.259 5.988 1.00 0.52 H new ATOM 182 N ILE A 12 15.365 -18.296 9.411 1.00 0.25 N ATOM 183 CA ILE A 12 16.724 -18.785 9.798 1.00 0.28 C ATOM 184 C ILE A 12 16.637 -20.310 9.776 1.00 0.26 C ATOM 185 O ILE A 12 15.643 -20.882 10.177 1.00 0.30 O ATOM 186 CB ILE A 12 17.108 -18.307 11.267 1.00 0.39 C ATOM 187 CG1 ILE A 12 17.948 -17.027 11.325 1.00 0.35 C ATOM 188 CG2 ILE A 12 17.946 -19.367 12.015 1.00 0.73 C ATOM 189 CD1 ILE A 12 17.241 -15.851 10.675 1.00 0.45 C ATOM 0 H ILE A 12 14.664 -18.344 10.151 1.00 0.25 H new ATOM 0 HA ILE A 12 17.482 -18.397 9.118 1.00 0.28 H new ATOM 0 HB ILE A 12 16.135 -18.134 11.726 1.00 0.39 H new ATOM 0 HG12 ILE A 12 18.170 -16.786 12.365 1.00 0.35 H new ATOM 0 HG13 ILE A 12 18.902 -17.197 10.826 1.00 0.35 H new ATOM 0 HG21 ILE A 12 18.187 -19.002 13.013 1.00 0.73 H new ATOM 0 HG22 ILE A 12 17.375 -20.292 12.095 1.00 0.73 H new ATOM 0 HG23 ILE A 12 18.868 -19.556 11.465 1.00 0.73 H new ATOM 0 HD11 ILE A 12 17.873 -14.965 10.739 1.00 0.45 H new ATOM 0 HD12 ILE A 12 17.042 -16.079 9.628 1.00 0.45 H new ATOM 0 HD13 ILE A 12 16.299 -15.663 11.190 1.00 0.45 H new ATOM 201 N ASN A 13 17.687 -20.909 9.292 1.00 0.26 N ATOM 202 CA ASN A 13 17.766 -22.388 9.220 1.00 0.27 C ATOM 203 C ASN A 13 19.233 -22.694 9.575 1.00 0.29 C ATOM 204 O ASN A 13 20.012 -23.073 8.722 1.00 0.43 O ATOM 205 CB ASN A 13 17.388 -22.817 7.781 1.00 0.35 C ATOM 206 CG ASN A 13 17.259 -24.346 7.712 1.00 0.47 C ATOM 207 OD1 ASN A 13 18.222 -25.077 7.842 1.00 0.76 O ATOM 208 ND2 ASN A 13 16.082 -24.871 7.512 1.00 0.69 N ATOM 0 H ASN A 13 18.510 -20.423 8.936 1.00 0.26 H new ATOM 0 HA ASN A 13 17.092 -22.924 9.888 1.00 0.27 H new ATOM 0 HB2 ASN A 13 16.448 -22.350 7.487 1.00 0.35 H new ATOM 0 HB3 ASN A 13 18.147 -22.475 7.078 1.00 0.35 H new ATOM 0 HD21 ASN A 13 15.977 -25.885 7.466 1.00 0.69 H new ATOM 0 HD22 ASN A 13 15.267 -24.268 7.402 1.00 0.69 H new ATOM 215 N GLY A 14 19.575 -22.518 10.832 1.00 0.28 N ATOM 216 CA GLY A 14 20.989 -22.788 11.263 1.00 0.34 C ATOM 217 C GLY A 14 21.167 -24.193 11.859 1.00 0.32 C ATOM 218 O GLY A 14 21.406 -25.125 11.115 1.00 0.44 O ATOM 0 H GLY A 14 18.946 -22.203 11.571 1.00 0.28 H new ATOM 0 HA2 GLY A 14 21.654 -22.674 10.407 1.00 0.34 H new ATOM 0 HA3 GLY A 14 21.288 -22.044 12.001 1.00 0.34 H new ATOM 222 N LYS A 15 21.053 -24.319 13.161 1.00 0.37 N ATOM 223 CA LYS A 15 21.215 -25.659 13.826 1.00 0.51 C ATOM 224 C LYS A 15 19.940 -25.989 14.616 1.00 0.56 C ATOM 225 O LYS A 15 19.141 -26.803 14.193 1.00 0.71 O ATOM 226 CB LYS A 15 22.448 -25.602 14.779 1.00 0.54 C ATOM 227 CG LYS A 15 23.775 -25.331 14.009 1.00 0.64 C ATOM 228 CD LYS A 15 24.493 -26.636 13.545 1.00 0.97 C ATOM 229 CE LYS A 15 23.637 -27.481 12.580 1.00 1.22 C ATOM 230 NZ LYS A 15 24.432 -28.637 12.064 1.00 1.78 N ATOM 0 H LYS A 15 20.853 -23.548 13.798 1.00 0.37 H new ATOM 0 HA LYS A 15 21.376 -26.437 13.079 1.00 0.51 H new ATOM 0 HB2 LYS A 15 22.295 -24.819 15.522 1.00 0.54 H new ATOM 0 HB3 LYS A 15 22.530 -26.544 15.321 1.00 0.54 H new ATOM 0 HG2 LYS A 15 23.562 -24.712 13.138 1.00 0.64 H new ATOM 0 HG3 LYS A 15 24.449 -24.761 14.649 1.00 0.64 H new ATOM 0 HD2 LYS A 15 25.431 -26.374 13.056 1.00 0.97 H new ATOM 0 HD3 LYS A 15 24.746 -27.236 14.419 1.00 0.97 H new ATOM 0 HE2 LYS A 15 22.746 -27.843 13.094 1.00 1.22 H new ATOM 0 HE3 LYS A 15 23.297 -26.864 11.748 1.00 1.22 H new ATOM 0 HZ1 LYS A 15 23.846 -29.199 11.415 1.00 1.78 H new ATOM 0 HZ2 LYS A 15 25.269 -28.284 11.557 1.00 1.78 H new ATOM 0 HZ3 LYS A 15 24.736 -29.233 12.861 1.00 1.78 H new ATOM 244 N THR A 16 19.796 -25.337 15.741 1.00 0.49 N ATOM 245 CA THR A 16 18.606 -25.541 16.626 1.00 0.56 C ATOM 246 C THR A 16 17.898 -24.179 16.743 1.00 0.48 C ATOM 247 O THR A 16 17.098 -23.934 17.625 1.00 0.67 O ATOM 248 CB THR A 16 19.110 -26.047 17.998 1.00 0.68 C ATOM 249 OG1 THR A 16 19.833 -27.231 17.685 1.00 0.92 O ATOM 250 CG2 THR A 16 17.955 -26.557 18.891 1.00 0.89 C ATOM 0 H THR A 16 20.469 -24.655 16.092 1.00 0.49 H new ATOM 0 HA THR A 16 17.905 -26.277 16.232 1.00 0.56 H new ATOM 0 HB THR A 16 19.650 -25.248 18.505 1.00 0.68 H new ATOM 0 HG1 THR A 16 20.194 -27.621 18.508 1.00 0.92 H new ATOM 0 HG21 THR A 16 18.357 -26.902 19.844 1.00 0.89 H new ATOM 0 HG22 THR A 16 17.247 -25.747 19.068 1.00 0.89 H new ATOM 0 HG23 THR A 16 17.446 -27.382 18.392 1.00 0.89 H new ATOM 258 N LEU A 17 18.241 -23.331 15.810 1.00 0.51 N ATOM 259 CA LEU A 17 17.687 -21.957 15.714 1.00 0.65 C ATOM 260 C LEU A 17 17.025 -21.956 14.339 1.00 0.77 C ATOM 261 O LEU A 17 17.699 -21.996 13.328 1.00 1.18 O ATOM 262 CB LEU A 17 18.845 -20.920 15.793 1.00 0.79 C ATOM 263 CG LEU A 17 19.617 -21.044 17.146 1.00 0.83 C ATOM 264 CD1 LEU A 17 20.842 -20.099 17.117 1.00 1.08 C ATOM 265 CD2 LEU A 17 18.713 -20.615 18.330 1.00 1.01 C ATOM 0 H LEU A 17 18.916 -23.552 15.078 1.00 0.51 H new ATOM 0 HA LEU A 17 16.993 -21.694 16.512 1.00 0.65 H new ATOM 0 HB2 LEU A 17 19.533 -21.074 14.962 1.00 0.79 H new ATOM 0 HB3 LEU A 17 18.443 -19.912 15.691 1.00 0.79 H new ATOM 0 HG LEU A 17 19.924 -22.082 17.276 1.00 0.83 H new ATOM 0 HD11 LEU A 17 21.386 -20.180 18.058 1.00 1.08 H new ATOM 0 HD12 LEU A 17 21.498 -20.379 16.293 1.00 1.08 H new ATOM 0 HD13 LEU A 17 20.506 -19.071 16.979 1.00 1.08 H new ATOM 0 HD21 LEU A 17 19.268 -20.708 19.264 1.00 1.01 H new ATOM 0 HD22 LEU A 17 18.403 -19.579 18.194 1.00 1.01 H new ATOM 0 HD23 LEU A 17 17.832 -21.256 18.366 1.00 1.01 H new ATOM 277 N LYS A 18 15.719 -21.941 14.365 1.00 0.53 N ATOM 278 CA LYS A 18 14.891 -21.936 13.123 1.00 0.66 C ATOM 279 C LYS A 18 13.728 -20.957 13.377 1.00 0.60 C ATOM 280 O LYS A 18 12.613 -21.376 13.629 1.00 0.66 O ATOM 281 CB LYS A 18 14.385 -23.378 12.856 1.00 0.73 C ATOM 282 CG LYS A 18 15.593 -24.306 12.554 1.00 0.78 C ATOM 283 CD LYS A 18 15.112 -25.721 12.145 1.00 0.92 C ATOM 284 CE LYS A 18 14.371 -26.427 13.304 1.00 0.93 C ATOM 285 NZ LYS A 18 15.276 -26.607 14.479 1.00 0.90 N ATOM 0 H LYS A 18 15.173 -21.932 15.227 1.00 0.53 H new ATOM 0 HA LYS A 18 15.452 -21.619 12.244 1.00 0.66 H new ATOM 0 HB2 LYS A 18 13.837 -23.748 13.722 1.00 0.73 H new ATOM 0 HB3 LYS A 18 13.692 -23.381 12.015 1.00 0.73 H new ATOM 0 HG2 LYS A 18 16.196 -23.877 11.754 1.00 0.78 H new ATOM 0 HG3 LYS A 18 16.233 -24.375 13.434 1.00 0.78 H new ATOM 0 HD2 LYS A 18 14.451 -25.646 11.282 1.00 0.92 H new ATOM 0 HD3 LYS A 18 15.968 -26.323 11.839 1.00 0.92 H new ATOM 0 HE2 LYS A 18 13.500 -25.840 13.596 1.00 0.93 H new ATOM 0 HE3 LYS A 18 14.004 -27.397 12.970 1.00 0.93 H new ATOM 0 HZ1 LYS A 18 14.849 -27.281 15.146 1.00 0.90 H new ATOM 0 HZ2 LYS A 18 16.194 -26.974 14.157 1.00 0.90 H new ATOM 0 HZ3 LYS A 18 15.416 -25.692 14.953 1.00 0.90 H new ATOM 299 N GLY A 19 14.020 -19.680 13.308 1.00 0.60 N ATOM 300 CA GLY A 19 12.968 -18.634 13.545 1.00 0.57 C ATOM 301 C GLY A 19 12.567 -17.872 12.282 1.00 0.50 C ATOM 302 O GLY A 19 13.154 -18.054 11.236 1.00 0.59 O ATOM 0 H GLY A 19 14.948 -19.313 13.096 1.00 0.60 H new ATOM 0 HA2 GLY A 19 12.083 -19.110 13.968 1.00 0.57 H new ATOM 0 HA3 GLY A 19 13.334 -17.924 14.287 1.00 0.57 H new ATOM 306 N GLU A 20 11.569 -17.039 12.448 1.00 0.50 N ATOM 307 CA GLU A 20 11.015 -16.194 11.340 1.00 0.43 C ATOM 308 C GLU A 20 11.011 -14.707 11.765 1.00 0.41 C ATOM 309 O GLU A 20 10.466 -14.361 12.794 1.00 0.57 O ATOM 310 CB GLU A 20 9.584 -16.736 11.053 1.00 0.52 C ATOM 311 CG GLU A 20 8.664 -15.785 10.233 1.00 0.56 C ATOM 312 CD GLU A 20 9.179 -15.556 8.802 1.00 0.54 C ATOM 313 OE1 GLU A 20 10.013 -14.684 8.657 1.00 0.55 O ATOM 314 OE2 GLU A 20 8.708 -16.266 7.928 1.00 0.74 O ATOM 0 H GLU A 20 11.097 -16.905 13.342 1.00 0.50 H new ATOM 0 HA GLU A 20 11.618 -16.248 10.434 1.00 0.43 H new ATOM 0 HB2 GLU A 20 9.672 -17.681 10.517 1.00 0.52 H new ATOM 0 HB3 GLU A 20 9.098 -16.953 12.004 1.00 0.52 H new ATOM 0 HG2 GLU A 20 7.659 -16.204 10.191 1.00 0.56 H new ATOM 0 HG3 GLU A 20 8.588 -14.826 10.746 1.00 0.56 H new ATOM 321 N THR A 21 11.626 -13.888 10.949 1.00 0.32 N ATOM 322 CA THR A 21 11.720 -12.407 11.202 1.00 0.32 C ATOM 323 C THR A 21 11.477 -11.713 9.856 1.00 0.27 C ATOM 324 O THR A 21 11.366 -12.366 8.842 1.00 0.30 O ATOM 325 CB THR A 21 13.124 -12.051 11.722 1.00 0.37 C ATOM 326 OG1 THR A 21 13.448 -13.054 12.671 1.00 0.49 O ATOM 327 CG2 THR A 21 13.117 -10.753 12.559 1.00 0.60 C ATOM 0 H THR A 21 12.083 -14.190 10.089 1.00 0.32 H new ATOM 0 HA THR A 21 10.991 -12.091 11.948 1.00 0.32 H new ATOM 0 HB THR A 21 13.796 -11.955 10.869 1.00 0.37 H new ATOM 0 HG1 THR A 21 14.339 -12.880 13.039 1.00 0.49 H new ATOM 0 HG21 THR A 21 14.128 -10.539 12.906 1.00 0.60 H new ATOM 0 HG22 THR A 21 12.761 -9.926 11.945 1.00 0.60 H new ATOM 0 HG23 THR A 21 12.457 -10.877 13.418 1.00 0.60 H new ATOM 335 N THR A 22 11.397 -10.410 9.852 1.00 0.30 N ATOM 336 CA THR A 22 11.155 -9.671 8.559 1.00 0.28 C ATOM 337 C THR A 22 11.853 -8.290 8.524 1.00 0.29 C ATOM 338 O THR A 22 12.390 -7.836 9.515 1.00 0.39 O ATOM 339 CB THR A 22 9.620 -9.465 8.369 1.00 0.33 C ATOM 340 OG1 THR A 22 9.217 -8.575 9.405 1.00 0.43 O ATOM 341 CG2 THR A 22 8.795 -10.732 8.683 1.00 0.37 C ATOM 0 H THR A 22 11.487 -9.819 10.679 1.00 0.30 H new ATOM 0 HA THR A 22 11.575 -10.274 7.754 1.00 0.28 H new ATOM 0 HB THR A 22 9.457 -9.145 7.340 1.00 0.33 H new ATOM 0 HG1 THR A 22 8.254 -8.406 9.335 1.00 0.43 H new ATOM 0 HG21 THR A 22 7.736 -10.523 8.532 1.00 0.37 H new ATOM 0 HG22 THR A 22 9.104 -11.541 8.020 1.00 0.37 H new ATOM 0 HG23 THR A 22 8.962 -11.028 9.719 1.00 0.37 H new ATOM 349 N THR A 23 11.808 -7.679 7.364 1.00 0.28 N ATOM 350 CA THR A 23 12.421 -6.322 7.139 1.00 0.29 C ATOM 351 C THR A 23 11.602 -5.608 6.058 1.00 0.27 C ATOM 352 O THR A 23 10.679 -6.164 5.502 1.00 0.36 O ATOM 353 CB THR A 23 13.911 -6.450 6.663 1.00 0.37 C ATOM 354 OG1 THR A 23 14.404 -5.117 6.709 1.00 0.41 O ATOM 355 CG2 THR A 23 14.043 -6.767 5.146 1.00 0.50 C ATOM 0 H THR A 23 11.359 -8.073 6.537 1.00 0.28 H new ATOM 0 HA THR A 23 12.412 -5.760 8.073 1.00 0.29 H new ATOM 0 HB THR A 23 14.398 -7.217 7.265 1.00 0.37 H new ATOM 0 HG1 THR A 23 15.098 -5.001 6.027 1.00 0.41 H new ATOM 0 HG21 THR A 23 15.097 -6.843 4.881 1.00 0.50 H new ATOM 0 HG22 THR A 23 13.545 -7.711 4.927 1.00 0.50 H new ATOM 0 HG23 THR A 23 13.579 -5.969 4.566 1.00 0.50 H new ATOM 363 N LYS A 24 11.986 -4.389 5.793 1.00 0.27 N ATOM 364 CA LYS A 24 11.303 -3.557 4.762 1.00 0.33 C ATOM 365 C LYS A 24 12.354 -3.296 3.674 1.00 0.32 C ATOM 366 O LYS A 24 13.513 -3.076 3.971 1.00 0.44 O ATOM 367 CB LYS A 24 10.833 -2.263 5.446 1.00 0.47 C ATOM 368 CG LYS A 24 10.158 -1.317 4.434 1.00 0.74 C ATOM 369 CD LYS A 24 9.642 -0.050 5.169 1.00 0.94 C ATOM 370 CE LYS A 24 8.437 -0.381 6.079 1.00 1.06 C ATOM 371 NZ LYS A 24 7.299 -0.911 5.265 1.00 1.53 N ATOM 0 H LYS A 24 12.764 -3.924 6.260 1.00 0.27 H new ATOM 0 HA LYS A 24 10.429 -4.031 4.315 1.00 0.33 H new ATOM 0 HB2 LYS A 24 10.133 -2.504 6.246 1.00 0.47 H new ATOM 0 HB3 LYS A 24 11.684 -1.761 5.907 1.00 0.47 H new ATOM 0 HG2 LYS A 24 10.867 -1.035 3.656 1.00 0.74 H new ATOM 0 HG3 LYS A 24 9.330 -1.826 3.941 1.00 0.74 H new ATOM 0 HD2 LYS A 24 10.446 0.379 5.768 1.00 0.94 H new ATOM 0 HD3 LYS A 24 9.352 0.705 4.438 1.00 0.94 H new ATOM 0 HE2 LYS A 24 8.730 -1.116 6.828 1.00 1.06 H new ATOM 0 HE3 LYS A 24 8.122 0.514 6.616 1.00 1.06 H new ATOM 0 HZ1 LYS A 24 6.427 -0.889 5.832 1.00 1.53 H new ATOM 0 HZ2 LYS A 24 7.175 -0.322 4.417 1.00 1.53 H new ATOM 0 HZ3 LYS A 24 7.503 -1.890 4.980 1.00 1.53 H new ATOM 385 N ALA A 25 11.906 -3.329 2.446 1.00 0.31 N ATOM 386 CA ALA A 25 12.808 -3.103 1.279 1.00 0.41 C ATOM 387 C ALA A 25 12.056 -2.483 0.091 1.00 0.42 C ATOM 388 O ALA A 25 10.867 -2.230 0.154 1.00 0.45 O ATOM 389 CB ALA A 25 13.408 -4.465 0.899 1.00 0.50 C ATOM 0 H ALA A 25 10.933 -3.507 2.199 1.00 0.31 H new ATOM 0 HA ALA A 25 13.593 -2.395 1.545 1.00 0.41 H new ATOM 0 HB1 ALA A 25 14.076 -4.343 0.046 1.00 0.50 H new ATOM 0 HB2 ALA A 25 13.968 -4.865 1.745 1.00 0.50 H new ATOM 0 HB3 ALA A 25 12.606 -5.155 0.636 1.00 0.50 H new ATOM 395 N VAL A 26 12.795 -2.270 -0.969 1.00 0.45 N ATOM 396 CA VAL A 26 12.233 -1.680 -2.219 1.00 0.50 C ATOM 397 C VAL A 26 12.143 -2.872 -3.173 1.00 0.49 C ATOM 398 O VAL A 26 11.075 -3.235 -3.622 1.00 0.57 O ATOM 399 CB VAL A 26 13.213 -0.596 -2.741 1.00 0.57 C ATOM 400 CG1 VAL A 26 12.739 -0.050 -4.107 1.00 0.61 C ATOM 401 CG2 VAL A 26 13.287 0.560 -1.722 1.00 0.65 C ATOM 0 H VAL A 26 13.790 -2.487 -1.019 1.00 0.45 H new ATOM 0 HA VAL A 26 11.265 -1.194 -2.094 1.00 0.50 H new ATOM 0 HB VAL A 26 14.199 -1.043 -2.866 1.00 0.57 H new ATOM 0 HG11 VAL A 26 13.438 0.709 -4.458 1.00 0.61 H new ATOM 0 HG12 VAL A 26 12.696 -0.865 -4.829 1.00 0.61 H new ATOM 0 HG13 VAL A 26 11.748 0.392 -3.998 1.00 0.61 H new ATOM 0 HG21 VAL A 26 13.975 1.323 -2.087 1.00 0.65 H new ATOM 0 HG22 VAL A 26 12.296 0.996 -1.594 1.00 0.65 H new ATOM 0 HG23 VAL A 26 13.642 0.179 -0.765 1.00 0.65 H new ATOM 411 N ASP A 27 13.295 -3.429 -3.438 1.00 0.46 N ATOM 412 CA ASP A 27 13.418 -4.611 -4.343 1.00 0.47 C ATOM 413 C ASP A 27 14.232 -5.714 -3.643 1.00 0.40 C ATOM 414 O ASP A 27 14.736 -5.529 -2.550 1.00 0.39 O ATOM 415 CB ASP A 27 14.106 -4.146 -5.651 1.00 0.53 C ATOM 416 CG ASP A 27 15.367 -3.320 -5.329 1.00 0.50 C ATOM 417 OD1 ASP A 27 16.229 -3.874 -4.671 1.00 0.51 O ATOM 418 OD2 ASP A 27 15.397 -2.178 -5.755 1.00 0.72 O ATOM 0 H ASP A 27 14.182 -3.104 -3.053 1.00 0.46 H new ATOM 0 HA ASP A 27 12.438 -5.024 -4.581 1.00 0.47 H new ATOM 0 HB2 ASP A 27 14.375 -5.012 -6.256 1.00 0.53 H new ATOM 0 HB3 ASP A 27 13.412 -3.548 -6.242 1.00 0.53 H new ATOM 423 N ALA A 28 14.339 -6.844 -4.296 1.00 0.46 N ATOM 424 CA ALA A 28 15.107 -7.997 -3.725 1.00 0.46 C ATOM 425 C ALA A 28 16.493 -7.577 -3.211 1.00 0.35 C ATOM 426 O ALA A 28 16.838 -7.875 -2.085 1.00 0.39 O ATOM 427 CB ALA A 28 15.250 -9.072 -4.817 1.00 0.60 C ATOM 0 H ALA A 28 13.923 -7.020 -5.210 1.00 0.46 H new ATOM 0 HA ALA A 28 14.560 -8.388 -2.867 1.00 0.46 H new ATOM 0 HB1 ALA A 28 15.807 -9.921 -4.421 1.00 0.60 H new ATOM 0 HB2 ALA A 28 14.261 -9.403 -5.134 1.00 0.60 H new ATOM 0 HB3 ALA A 28 15.784 -8.655 -5.671 1.00 0.60 H new ATOM 433 N GLU A 29 17.247 -6.901 -4.046 1.00 0.36 N ATOM 434 CA GLU A 29 18.618 -6.444 -3.635 1.00 0.34 C ATOM 435 C GLU A 29 18.528 -5.739 -2.273 1.00 0.29 C ATOM 436 O GLU A 29 19.175 -6.132 -1.324 1.00 0.33 O ATOM 437 CB GLU A 29 19.185 -5.466 -4.690 1.00 0.43 C ATOM 438 CG GLU A 29 19.224 -6.148 -6.078 1.00 0.67 C ATOM 439 CD GLU A 29 19.852 -5.193 -7.108 1.00 1.04 C ATOM 440 OE1 GLU A 29 21.038 -4.942 -6.966 1.00 1.32 O ATOM 441 OE2 GLU A 29 19.108 -4.766 -7.977 1.00 1.26 O ATOM 0 H GLU A 29 16.974 -6.645 -4.995 1.00 0.36 H new ATOM 0 HA GLU A 29 19.280 -7.306 -3.559 1.00 0.34 H new ATOM 0 HB2 GLU A 29 18.568 -4.568 -4.734 1.00 0.43 H new ATOM 0 HB3 GLU A 29 20.188 -5.150 -4.403 1.00 0.43 H new ATOM 0 HG2 GLU A 29 19.801 -7.071 -6.024 1.00 0.67 H new ATOM 0 HG3 GLU A 29 18.215 -6.421 -6.388 1.00 0.67 H new ATOM 448 N THR A 30 17.715 -4.712 -2.227 1.00 0.29 N ATOM 449 CA THR A 30 17.501 -3.911 -0.978 1.00 0.32 C ATOM 450 C THR A 30 17.336 -4.854 0.226 1.00 0.31 C ATOM 451 O THR A 30 18.037 -4.739 1.214 1.00 0.40 O ATOM 452 CB THR A 30 16.234 -3.038 -1.142 1.00 0.34 C ATOM 453 OG1 THR A 30 16.461 -2.252 -2.301 1.00 0.43 O ATOM 454 CG2 THR A 30 16.129 -2.003 -0.006 1.00 0.47 C ATOM 0 H THR A 30 17.174 -4.385 -3.028 1.00 0.29 H new ATOM 0 HA THR A 30 18.364 -3.268 -0.806 1.00 0.32 H new ATOM 0 HB THR A 30 15.352 -3.679 -1.168 1.00 0.34 H new ATOM 0 HG1 THR A 30 16.287 -2.791 -3.101 1.00 0.43 H new ATOM 0 HG21 THR A 30 15.230 -1.402 -0.144 1.00 0.47 H new ATOM 0 HG22 THR A 30 16.077 -2.519 0.953 1.00 0.47 H new ATOM 0 HG23 THR A 30 17.005 -1.355 -0.022 1.00 0.47 H new ATOM 462 N ALA A 31 16.396 -5.763 0.093 1.00 0.29 N ATOM 463 CA ALA A 31 16.133 -6.747 1.196 1.00 0.35 C ATOM 464 C ALA A 31 17.425 -7.440 1.613 1.00 0.35 C ATOM 465 O ALA A 31 17.787 -7.425 2.771 1.00 0.45 O ATOM 466 CB ALA A 31 15.125 -7.812 0.722 1.00 0.41 C ATOM 0 H ALA A 31 15.801 -5.866 -0.729 1.00 0.29 H new ATOM 0 HA ALA A 31 15.724 -6.204 2.048 1.00 0.35 H new ATOM 0 HB1 ALA A 31 14.940 -8.522 1.528 1.00 0.41 H new ATOM 0 HB2 ALA A 31 14.189 -7.328 0.442 1.00 0.41 H new ATOM 0 HB3 ALA A 31 15.532 -8.340 -0.140 1.00 0.41 H new ATOM 472 N GLU A 32 18.074 -8.030 0.642 1.00 0.32 N ATOM 473 CA GLU A 32 19.355 -8.747 0.897 1.00 0.32 C ATOM 474 C GLU A 32 20.291 -7.893 1.737 1.00 0.33 C ATOM 475 O GLU A 32 20.778 -8.349 2.748 1.00 0.41 O ATOM 476 CB GLU A 32 20.027 -9.087 -0.456 1.00 0.37 C ATOM 477 CG GLU A 32 21.346 -9.858 -0.213 1.00 0.38 C ATOM 478 CD GLU A 32 21.989 -10.226 -1.561 1.00 0.56 C ATOM 479 OE1 GLU A 32 21.431 -11.098 -2.208 1.00 0.71 O ATOM 480 OE2 GLU A 32 22.999 -9.610 -1.867 1.00 0.65 O ATOM 0 H GLU A 32 17.764 -8.044 -0.330 1.00 0.32 H new ATOM 0 HA GLU A 32 19.143 -9.665 1.446 1.00 0.32 H new ATOM 0 HB2 GLU A 32 19.352 -9.688 -1.066 1.00 0.37 H new ATOM 0 HB3 GLU A 32 20.229 -8.171 -1.012 1.00 0.37 H new ATOM 0 HG2 GLU A 32 22.032 -9.247 0.373 1.00 0.38 H new ATOM 0 HG3 GLU A 32 21.149 -10.761 0.365 1.00 0.38 H new ATOM 487 N LYS A 33 20.518 -6.682 1.307 1.00 0.35 N ATOM 488 CA LYS A 33 21.430 -5.785 2.084 1.00 0.34 C ATOM 489 C LYS A 33 20.967 -5.679 3.540 1.00 0.34 C ATOM 490 O LYS A 33 21.748 -5.948 4.431 1.00 0.38 O ATOM 491 CB LYS A 33 21.465 -4.360 1.450 1.00 0.37 C ATOM 492 CG LYS A 33 21.687 -4.408 -0.087 1.00 0.43 C ATOM 493 CD LYS A 33 22.860 -5.344 -0.485 1.00 0.50 C ATOM 494 CE LYS A 33 22.950 -5.419 -2.019 1.00 0.70 C ATOM 495 NZ LYS A 33 23.999 -6.403 -2.414 1.00 0.85 N ATOM 0 H LYS A 33 20.118 -6.275 0.461 1.00 0.35 H new ATOM 0 HA LYS A 33 22.431 -6.216 2.056 1.00 0.34 H new ATOM 0 HB2 LYS A 33 20.528 -3.845 1.664 1.00 0.37 H new ATOM 0 HB3 LYS A 33 22.262 -3.778 1.913 1.00 0.37 H new ATOM 0 HG2 LYS A 33 20.773 -4.748 -0.573 1.00 0.43 H new ATOM 0 HG3 LYS A 33 21.888 -3.402 -0.454 1.00 0.43 H new ATOM 0 HD2 LYS A 33 23.796 -4.969 -0.072 1.00 0.50 H new ATOM 0 HD3 LYS A 33 22.704 -6.339 -0.069 1.00 0.50 H new ATOM 0 HE2 LYS A 33 21.987 -5.713 -2.435 1.00 0.70 H new ATOM 0 HE3 LYS A 33 23.187 -4.437 -2.427 1.00 0.70 H new ATOM 0 HZ1 LYS A 33 24.237 -6.272 -3.418 1.00 0.85 H new ATOM 0 HZ2 LYS A 33 24.850 -6.255 -1.834 1.00 0.85 H new ATOM 0 HZ3 LYS A 33 23.643 -7.369 -2.266 1.00 0.85 H new ATOM 509 N ALA A 34 19.725 -5.307 3.748 1.00 0.35 N ATOM 510 CA ALA A 34 19.205 -5.181 5.152 1.00 0.38 C ATOM 511 C ALA A 34 19.466 -6.465 5.956 1.00 0.35 C ATOM 512 O ALA A 34 20.025 -6.430 7.035 1.00 0.43 O ATOM 513 CB ALA A 34 17.696 -4.888 5.092 1.00 0.46 C ATOM 0 H ALA A 34 19.052 -5.086 3.014 1.00 0.35 H new ATOM 0 HA ALA A 34 19.725 -4.366 5.656 1.00 0.38 H new ATOM 0 HB1 ALA A 34 17.303 -4.794 6.104 1.00 0.46 H new ATOM 0 HB2 ALA A 34 17.527 -3.958 4.549 1.00 0.46 H new ATOM 0 HB3 ALA A 34 17.187 -5.704 4.580 1.00 0.46 H new ATOM 519 N PHE A 35 19.056 -7.569 5.387 1.00 0.33 N ATOM 520 CA PHE A 35 19.236 -8.892 6.046 1.00 0.34 C ATOM 521 C PHE A 35 20.725 -9.199 6.323 1.00 0.33 C ATOM 522 O PHE A 35 21.066 -9.582 7.428 1.00 0.37 O ATOM 523 CB PHE A 35 18.533 -9.911 5.098 1.00 0.34 C ATOM 524 CG PHE A 35 16.971 -9.889 5.247 1.00 0.30 C ATOM 525 CD1 PHE A 35 16.315 -9.422 6.383 1.00 0.32 C ATOM 526 CD2 PHE A 35 16.182 -10.377 4.218 1.00 0.32 C ATOM 527 CE1 PHE A 35 14.938 -9.448 6.475 1.00 0.34 C ATOM 528 CE2 PHE A 35 14.797 -10.401 4.317 1.00 0.33 C ATOM 529 CZ PHE A 35 14.167 -9.936 5.453 1.00 0.33 C ATOM 0 H PHE A 35 18.596 -7.607 4.477 1.00 0.33 H new ATOM 0 HA PHE A 35 18.789 -8.933 7.039 1.00 0.34 H new ATOM 0 HB2 PHE A 35 18.800 -9.686 4.065 1.00 0.34 H new ATOM 0 HB3 PHE A 35 18.901 -10.915 5.311 1.00 0.34 H new ATOM 0 HD1 PHE A 35 16.894 -9.032 7.207 1.00 0.32 H new ATOM 0 HD2 PHE A 35 16.654 -10.747 3.320 1.00 0.32 H new ATOM 0 HE1 PHE A 35 14.459 -9.077 7.369 1.00 0.34 H new ATOM 0 HE2 PHE A 35 14.208 -10.787 3.498 1.00 0.33 H new ATOM 0 HZ PHE A 35 13.090 -9.956 5.535 1.00 0.33 H new ATOM 539 N LYS A 36 21.588 -9.031 5.352 1.00 0.34 N ATOM 540 CA LYS A 36 23.042 -9.310 5.579 1.00 0.34 C ATOM 541 C LYS A 36 23.570 -8.411 6.698 1.00 0.34 C ATOM 542 O LYS A 36 24.200 -8.904 7.610 1.00 0.37 O ATOM 543 CB LYS A 36 23.843 -9.046 4.283 1.00 0.42 C ATOM 544 CG LYS A 36 23.619 -10.188 3.263 1.00 0.42 C ATOM 545 CD LYS A 36 24.514 -9.915 2.029 1.00 0.53 C ATOM 546 CE LYS A 36 24.419 -11.057 0.993 1.00 0.60 C ATOM 547 NZ LYS A 36 24.933 -12.340 1.552 1.00 0.61 N ATOM 0 H LYS A 36 21.350 -8.713 4.412 1.00 0.34 H new ATOM 0 HA LYS A 36 23.161 -10.355 5.864 1.00 0.34 H new ATOM 0 HB2 LYS A 36 23.536 -8.096 3.846 1.00 0.42 H new ATOM 0 HB3 LYS A 36 24.905 -8.962 4.516 1.00 0.42 H new ATOM 0 HG2 LYS A 36 23.869 -11.151 3.709 1.00 0.42 H new ATOM 0 HG3 LYS A 36 22.570 -10.236 2.969 1.00 0.42 H new ATOM 0 HD2 LYS A 36 24.216 -8.975 1.564 1.00 0.53 H new ATOM 0 HD3 LYS A 36 25.550 -9.798 2.349 1.00 0.53 H new ATOM 0 HE2 LYS A 36 23.382 -11.183 0.682 1.00 0.60 H new ATOM 0 HE3 LYS A 36 24.989 -10.792 0.103 1.00 0.60 H new ATOM 0 HZ1 LYS A 36 25.794 -12.621 1.041 1.00 0.61 H new ATOM 0 HZ2 LYS A 36 25.154 -12.215 2.561 1.00 0.61 H new ATOM 0 HZ3 LYS A 36 24.210 -13.080 1.445 1.00 0.61 H new ATOM 561 N GLN A 37 23.305 -7.128 6.595 1.00 0.39 N ATOM 562 CA GLN A 37 23.760 -6.145 7.626 1.00 0.41 C ATOM 563 C GLN A 37 23.403 -6.728 9.002 1.00 0.36 C ATOM 564 O GLN A 37 24.275 -6.919 9.825 1.00 0.41 O ATOM 565 CB GLN A 37 23.033 -4.806 7.338 1.00 0.56 C ATOM 566 CG GLN A 37 23.581 -3.627 8.184 1.00 0.55 C ATOM 567 CD GLN A 37 23.145 -3.735 9.653 1.00 0.55 C ATOM 568 OE1 GLN A 37 23.795 -4.354 10.469 1.00 0.77 O ATOM 569 NE2 GLN A 37 22.041 -3.149 10.025 1.00 1.00 N ATOM 0 H GLN A 37 22.782 -6.716 5.823 1.00 0.39 H new ATOM 0 HA GLN A 37 24.834 -5.960 7.604 1.00 0.41 H new ATOM 0 HB2 GLN A 37 23.133 -4.564 6.280 1.00 0.56 H new ATOM 0 HB3 GLN A 37 21.968 -4.926 7.538 1.00 0.56 H new ATOM 0 HG2 GLN A 37 24.669 -3.612 8.127 1.00 0.55 H new ATOM 0 HG3 GLN A 37 23.227 -2.684 7.767 1.00 0.55 H new ATOM 0 HE21 GLN A 37 21.487 -2.626 9.346 1.00 1.00 H new ATOM 0 HE22 GLN A 37 21.731 -3.213 10.995 1.00 1.00 H new ATOM 578 N TYR A 38 22.133 -6.998 9.198 1.00 0.36 N ATOM 579 CA TYR A 38 21.645 -7.577 10.493 1.00 0.38 C ATOM 580 C TYR A 38 22.542 -8.735 10.962 1.00 0.31 C ATOM 581 O TYR A 38 23.086 -8.710 12.049 1.00 0.41 O ATOM 582 CB TYR A 38 20.198 -8.095 10.309 1.00 0.44 C ATOM 583 CG TYR A 38 19.192 -6.981 9.945 1.00 0.53 C ATOM 584 CD1 TYR A 38 19.477 -5.631 10.092 1.00 0.69 C ATOM 585 CD2 TYR A 38 17.950 -7.346 9.458 1.00 0.62 C ATOM 586 CE1 TYR A 38 18.539 -4.677 9.760 1.00 0.79 C ATOM 587 CE2 TYR A 38 17.013 -6.389 9.126 1.00 0.71 C ATOM 588 CZ TYR A 38 17.303 -5.048 9.274 1.00 0.74 C ATOM 589 OH TYR A 38 16.373 -4.083 8.947 1.00 0.86 O ATOM 0 H TYR A 38 21.402 -6.839 8.504 1.00 0.36 H new ATOM 0 HA TYR A 38 21.674 -6.793 11.250 1.00 0.38 H new ATOM 0 HB2 TYR A 38 20.188 -8.854 9.527 1.00 0.44 H new ATOM 0 HB3 TYR A 38 19.874 -8.581 11.229 1.00 0.44 H new ATOM 0 HD1 TYR A 38 20.442 -5.325 10.470 1.00 0.69 H new ATOM 0 HD2 TYR A 38 17.711 -8.392 9.336 1.00 0.62 H new ATOM 0 HE1 TYR A 38 18.774 -3.630 9.882 1.00 0.79 H new ATOM 0 HE2 TYR A 38 16.047 -6.691 8.748 1.00 0.71 H new ATOM 0 HH TYR A 38 15.775 -4.427 8.251 1.00 0.86 H new ATOM 599 N ALA A 39 22.680 -9.727 10.118 1.00 0.25 N ATOM 600 CA ALA A 39 23.533 -10.905 10.485 1.00 0.28 C ATOM 601 C ALA A 39 24.970 -10.504 10.847 1.00 0.25 C ATOM 602 O ALA A 39 25.478 -10.912 11.872 1.00 0.29 O ATOM 603 CB ALA A 39 23.546 -11.881 9.308 1.00 0.40 C ATOM 0 H ALA A 39 22.244 -9.775 9.197 1.00 0.25 H new ATOM 0 HA ALA A 39 23.105 -11.370 11.373 1.00 0.28 H new ATOM 0 HB1 ALA A 39 24.162 -12.744 9.558 1.00 0.40 H new ATOM 0 HB2 ALA A 39 22.529 -12.210 9.097 1.00 0.40 H new ATOM 0 HB3 ALA A 39 23.956 -11.385 8.428 1.00 0.40 H new ATOM 609 N ASN A 40 25.593 -9.725 9.999 1.00 0.30 N ATOM 610 CA ASN A 40 26.996 -9.268 10.255 1.00 0.39 C ATOM 611 C ASN A 40 27.052 -8.647 11.660 1.00 0.30 C ATOM 612 O ASN A 40 27.857 -9.051 12.475 1.00 0.35 O ATOM 613 CB ASN A 40 27.376 -8.235 9.167 1.00 0.56 C ATOM 614 CG ASN A 40 28.837 -7.790 9.338 1.00 0.72 C ATOM 615 OD1 ASN A 40 29.202 -7.161 10.313 1.00 0.80 O ATOM 616 ND2 ASN A 40 29.706 -8.097 8.415 1.00 0.94 N ATOM 0 H ASN A 40 25.185 -9.381 9.129 1.00 0.30 H new ATOM 0 HA ASN A 40 27.704 -10.096 10.212 1.00 0.39 H new ATOM 0 HB2 ASN A 40 27.235 -8.671 8.178 1.00 0.56 H new ATOM 0 HB3 ASN A 40 26.716 -7.370 9.231 1.00 0.56 H new ATOM 0 HD21 ASN A 40 30.680 -7.810 8.515 1.00 0.94 H new ATOM 0 HD22 ASN A 40 29.412 -8.624 7.593 1.00 0.94 H new ATOM 623 N ASP A 41 26.184 -7.685 11.874 1.00 0.33 N ATOM 624 CA ASP A 41 26.079 -6.965 13.180 1.00 0.42 C ATOM 625 C ASP A 41 26.102 -7.998 14.312 1.00 0.36 C ATOM 626 O ASP A 41 26.935 -7.938 15.195 1.00 0.46 O ATOM 627 CB ASP A 41 24.770 -6.177 13.190 1.00 0.57 C ATOM 628 CG ASP A 41 24.612 -5.369 14.491 1.00 0.78 C ATOM 629 OD1 ASP A 41 25.407 -4.461 14.673 1.00 0.92 O ATOM 630 OD2 ASP A 41 23.702 -5.712 15.228 1.00 0.96 O ATOM 0 H ASP A 41 25.522 -7.360 11.169 1.00 0.33 H new ATOM 0 HA ASP A 41 26.911 -6.275 13.319 1.00 0.42 H new ATOM 0 HB2 ASP A 41 24.743 -5.502 12.335 1.00 0.57 H new ATOM 0 HB3 ASP A 41 23.930 -6.863 13.081 1.00 0.57 H new ATOM 635 N ASN A 42 25.160 -8.910 14.222 1.00 0.38 N ATOM 636 CA ASN A 42 25.027 -10.009 15.233 1.00 0.49 C ATOM 637 C ASN A 42 26.408 -10.662 15.460 1.00 0.43 C ATOM 638 O ASN A 42 26.862 -10.778 16.581 1.00 0.53 O ATOM 639 CB ASN A 42 23.999 -11.032 14.699 1.00 0.61 C ATOM 640 CG ASN A 42 23.669 -12.132 15.724 1.00 0.86 C ATOM 641 OD1 ASN A 42 24.174 -12.094 16.928 1.00 1.06 O flip ATOM 642 ND2 ASN A 42 22.934 -13.053 15.430 1.00 0.91 N flip ATOM 0 H ASN A 42 24.465 -8.938 13.476 1.00 0.38 H new ATOM 0 HA ASN A 42 24.678 -9.623 16.191 1.00 0.49 H new ATOM 0 HB2 ASN A 42 23.082 -10.510 14.424 1.00 0.61 H new ATOM 0 HB3 ASN A 42 24.388 -11.492 13.791 1.00 0.61 H new ATOM 0 HD21 ASN A 42 22.528 -13.103 14.496 1.00 0.91 H new ATOM 0 HD22 ASN A 42 22.723 -13.776 16.117 1.00 0.91 H new ATOM 649 N GLY A 43 27.020 -11.064 14.371 1.00 0.35 N ATOM 650 CA GLY A 43 28.372 -11.715 14.408 1.00 0.43 C ATOM 651 C GLY A 43 28.371 -13.121 13.796 1.00 0.69 C ATOM 652 O GLY A 43 29.337 -13.848 13.940 1.00 1.26 O ATOM 0 H GLY A 43 26.629 -10.966 13.434 1.00 0.35 H new ATOM 0 HA2 GLY A 43 29.086 -11.090 13.871 1.00 0.43 H new ATOM 0 HA3 GLY A 43 28.714 -11.774 15.441 1.00 0.43 H new ATOM 656 N VAL A 44 27.292 -13.458 13.134 1.00 0.50 N ATOM 657 CA VAL A 44 27.164 -14.808 12.485 1.00 0.65 C ATOM 658 C VAL A 44 26.627 -14.734 11.059 1.00 0.36 C ATOM 659 O VAL A 44 26.309 -13.671 10.562 1.00 0.43 O ATOM 660 CB VAL A 44 26.211 -15.728 13.319 1.00 1.14 C ATOM 661 CG1 VAL A 44 26.959 -16.325 14.503 1.00 1.61 C ATOM 662 CG2 VAL A 44 24.933 -14.978 13.766 1.00 1.39 C ATOM 0 H VAL A 44 26.482 -12.850 13.012 1.00 0.50 H new ATOM 0 HA VAL A 44 28.172 -15.221 12.451 1.00 0.65 H new ATOM 0 HB VAL A 44 25.881 -16.545 12.678 1.00 1.14 H new ATOM 0 HG11 VAL A 44 26.285 -16.963 15.075 1.00 1.61 H new ATOM 0 HG12 VAL A 44 27.799 -16.917 14.141 1.00 1.61 H new ATOM 0 HG13 VAL A 44 27.329 -15.523 15.142 1.00 1.61 H new ATOM 0 HG21 VAL A 44 24.298 -15.652 14.342 1.00 1.39 H new ATOM 0 HG22 VAL A 44 25.210 -14.124 14.384 1.00 1.39 H new ATOM 0 HG23 VAL A 44 24.389 -14.630 12.888 1.00 1.39 H new ATOM 672 N ASP A 45 26.566 -15.923 10.504 1.00 0.46 N ATOM 673 CA ASP A 45 26.091 -16.271 9.126 1.00 0.30 C ATOM 674 C ASP A 45 27.169 -17.022 8.324 1.00 0.39 C ATOM 675 O ASP A 45 28.353 -16.828 8.516 1.00 0.63 O ATOM 676 CB ASP A 45 25.703 -14.995 8.293 1.00 0.37 C ATOM 677 CG ASP A 45 25.322 -15.324 6.831 1.00 0.44 C ATOM 678 OD1 ASP A 45 24.597 -16.284 6.629 1.00 0.48 O ATOM 679 OD2 ASP A 45 25.786 -14.574 5.988 1.00 0.62 O ATOM 0 H ASP A 45 26.862 -16.753 11.017 1.00 0.46 H new ATOM 0 HA ASP A 45 25.215 -16.903 9.275 1.00 0.30 H new ATOM 0 HB2 ASP A 45 24.866 -14.492 8.777 1.00 0.37 H new ATOM 0 HB3 ASP A 45 26.540 -14.297 8.297 1.00 0.37 H new ATOM 684 N GLY A 46 26.684 -17.866 7.445 1.00 0.36 N ATOM 685 CA GLY A 46 27.533 -18.698 6.544 1.00 0.54 C ATOM 686 C GLY A 46 27.077 -18.371 5.112 1.00 0.51 C ATOM 687 O GLY A 46 27.865 -17.970 4.278 1.00 0.69 O ATOM 0 H GLY A 46 25.684 -18.016 7.313 1.00 0.36 H new ATOM 0 HA2 GLY A 46 28.589 -18.467 6.680 1.00 0.54 H new ATOM 0 HA3 GLY A 46 27.409 -19.759 6.761 1.00 0.54 H new ATOM 691 N VAL A 47 25.797 -18.560 4.892 1.00 0.40 N ATOM 692 CA VAL A 47 25.155 -18.297 3.560 1.00 0.42 C ATOM 693 C VAL A 47 23.917 -17.447 3.859 1.00 0.35 C ATOM 694 O VAL A 47 23.180 -17.768 4.767 1.00 0.34 O ATOM 695 CB VAL A 47 24.731 -19.629 2.901 1.00 0.49 C ATOM 696 CG1 VAL A 47 24.155 -19.353 1.487 1.00 0.67 C ATOM 697 CG2 VAL A 47 25.950 -20.567 2.771 1.00 0.59 C ATOM 0 H VAL A 47 25.149 -18.897 5.604 1.00 0.40 H new ATOM 0 HA VAL A 47 25.839 -17.794 2.876 1.00 0.42 H new ATOM 0 HB VAL A 47 23.972 -20.102 3.524 1.00 0.49 H new ATOM 0 HG11 VAL A 47 23.857 -20.294 1.025 1.00 0.67 H new ATOM 0 HG12 VAL A 47 23.287 -18.698 1.569 1.00 0.67 H new ATOM 0 HG13 VAL A 47 24.915 -18.872 0.872 1.00 0.67 H new ATOM 0 HG21 VAL A 47 25.641 -21.503 2.306 1.00 0.59 H new ATOM 0 HG22 VAL A 47 26.712 -20.090 2.155 1.00 0.59 H new ATOM 0 HG23 VAL A 47 26.359 -20.772 3.760 1.00 0.59 H new ATOM 707 N TRP A 48 23.716 -16.405 3.102 1.00 0.36 N ATOM 708 CA TRP A 48 22.535 -15.503 3.320 1.00 0.34 C ATOM 709 C TRP A 48 22.013 -15.179 1.919 1.00 0.36 C ATOM 710 O TRP A 48 22.572 -14.329 1.253 1.00 0.48 O ATOM 711 CB TRP A 48 23.067 -14.325 4.021 1.00 0.34 C ATOM 712 CG TRP A 48 22.190 -13.627 5.067 1.00 0.29 C ATOM 713 CD1 TRP A 48 22.820 -12.800 5.923 1.00 0.33 C ATOM 714 CD2 TRP A 48 20.858 -13.648 5.352 1.00 0.30 C ATOM 715 NE1 TRP A 48 21.859 -12.349 6.691 1.00 0.36 N ATOM 716 CE2 TRP A 48 20.651 -12.801 6.430 1.00 0.33 C ATOM 717 CE3 TRP A 48 19.755 -14.295 4.831 1.00 0.30 C ATOM 718 CZ2 TRP A 48 19.408 -12.598 6.972 1.00 0.37 C ATOM 719 CZ3 TRP A 48 18.494 -14.096 5.372 1.00 0.31 C ATOM 720 CH2 TRP A 48 18.326 -13.247 6.441 1.00 0.34 C ATOM 0 H TRP A 48 24.324 -16.131 2.330 1.00 0.36 H new ATOM 0 HA TRP A 48 21.719 -15.920 3.911 1.00 0.34 H new ATOM 0 HB2 TRP A 48 23.992 -14.624 4.513 1.00 0.34 H new ATOM 0 HB3 TRP A 48 23.333 -13.585 3.267 1.00 0.34 H new ATOM 0 HD1 TRP A 48 23.873 -12.563 5.966 1.00 0.33 H new ATOM 0 HE1 TRP A 48 22.037 -11.687 7.446 1.00 0.36 H new ATOM 0 HE3 TRP A 48 19.876 -14.964 3.992 1.00 0.30 H new ATOM 0 HZ2 TRP A 48 19.283 -11.931 7.812 1.00 0.37 H new ATOM 0 HZ3 TRP A 48 17.641 -14.609 4.953 1.00 0.31 H new ATOM 0 HH2 TRP A 48 17.343 -13.093 6.860 1.00 0.34 H new ATOM 731 N THR A 49 20.978 -15.855 1.513 1.00 0.33 N ATOM 732 CA THR A 49 20.404 -15.608 0.149 1.00 0.36 C ATOM 733 C THR A 49 18.888 -15.670 0.201 1.00 0.34 C ATOM 734 O THR A 49 18.341 -15.814 1.268 1.00 0.36 O ATOM 735 CB THR A 49 20.899 -16.660 -0.853 1.00 0.41 C ATOM 736 OG1 THR A 49 22.184 -17.086 -0.412 1.00 0.52 O ATOM 737 CG2 THR A 49 21.223 -15.927 -2.151 1.00 0.51 C ATOM 0 H THR A 49 20.499 -16.570 2.061 1.00 0.33 H new ATOM 0 HA THR A 49 20.730 -14.619 -0.174 1.00 0.36 H new ATOM 0 HB THR A 49 20.167 -17.461 -0.956 1.00 0.41 H new ATOM 0 HG1 THR A 49 22.534 -17.762 -1.029 1.00 0.52 H new ATOM 0 HG21 THR A 49 21.580 -16.641 -2.893 1.00 0.51 H new ATOM 0 HG22 THR A 49 20.325 -15.434 -2.524 1.00 0.51 H new ATOM 0 HG23 THR A 49 21.996 -15.181 -1.965 1.00 0.51 H new ATOM 745 N TYR A 50 18.233 -15.578 -0.928 1.00 0.39 N ATOM 746 CA TYR A 50 16.742 -15.619 -0.944 1.00 0.38 C ATOM 747 C TYR A 50 16.030 -16.802 -1.612 1.00 0.37 C ATOM 748 O TYR A 50 16.608 -17.613 -2.308 1.00 0.50 O ATOM 749 CB TYR A 50 16.322 -14.262 -1.568 1.00 0.46 C ATOM 750 CG TYR A 50 15.728 -14.344 -2.987 1.00 0.47 C ATOM 751 CD1 TYR A 50 16.491 -14.805 -4.046 1.00 0.64 C ATOM 752 CD2 TYR A 50 14.433 -13.939 -3.221 1.00 0.43 C ATOM 753 CE1 TYR A 50 15.954 -14.855 -5.321 1.00 0.67 C ATOM 754 CE2 TYR A 50 13.897 -13.988 -4.491 1.00 0.45 C ATOM 755 CZ TYR A 50 14.655 -14.447 -5.550 1.00 0.54 C ATOM 756 OH TYR A 50 14.118 -14.490 -6.821 1.00 0.63 O ATOM 0 H TYR A 50 18.671 -15.476 -1.844 1.00 0.39 H new ATOM 0 HA TYR A 50 16.413 -15.781 0.083 1.00 0.38 H new ATOM 0 HB2 TYR A 50 15.590 -13.791 -0.912 1.00 0.46 H new ATOM 0 HB3 TYR A 50 17.194 -13.608 -1.594 1.00 0.46 H new ATOM 0 HD1 TYR A 50 17.508 -15.127 -3.877 1.00 0.64 H new ATOM 0 HD2 TYR A 50 13.830 -13.579 -2.401 1.00 0.43 H new ATOM 0 HE1 TYR A 50 16.555 -15.216 -6.142 1.00 0.67 H new ATOM 0 HE2 TYR A 50 12.880 -13.666 -4.658 1.00 0.45 H new ATOM 0 HH TYR A 50 13.166 -14.259 -6.782 1.00 0.63 H new ATOM 766 N ASP A 51 14.752 -16.801 -1.326 1.00 0.31 N ATOM 767 CA ASP A 51 13.761 -17.802 -1.806 1.00 0.34 C ATOM 768 C ASP A 51 12.722 -17.034 -2.608 1.00 0.31 C ATOM 769 O ASP A 51 12.308 -15.954 -2.227 1.00 0.39 O ATOM 770 CB ASP A 51 13.140 -18.475 -0.586 1.00 0.37 C ATOM 771 CG ASP A 51 11.976 -19.370 -1.026 1.00 0.50 C ATOM 772 OD1 ASP A 51 12.252 -20.404 -1.609 1.00 0.73 O ATOM 773 OD2 ASP A 51 10.867 -18.950 -0.755 1.00 0.57 O ATOM 0 H ASP A 51 14.332 -16.087 -0.732 1.00 0.31 H new ATOM 0 HA ASP A 51 14.207 -18.576 -2.431 1.00 0.34 H new ATOM 0 HB2 ASP A 51 13.891 -19.069 -0.065 1.00 0.37 H new ATOM 0 HB3 ASP A 51 12.786 -17.721 0.117 1.00 0.37 H new ATOM 778 N ASP A 52 12.344 -17.648 -3.696 1.00 0.34 N ATOM 779 CA ASP A 52 11.334 -17.043 -4.606 1.00 0.34 C ATOM 780 C ASP A 52 10.134 -17.993 -4.696 1.00 0.37 C ATOM 781 O ASP A 52 9.410 -18.007 -5.673 1.00 0.57 O ATOM 782 CB ASP A 52 12.004 -16.843 -5.978 1.00 0.48 C ATOM 783 CG ASP A 52 11.136 -15.951 -6.884 1.00 0.54 C ATOM 784 OD1 ASP A 52 10.999 -14.791 -6.527 1.00 0.57 O ATOM 785 OD2 ASP A 52 10.661 -16.478 -7.876 1.00 0.72 O ATOM 0 H ASP A 52 12.698 -18.556 -3.996 1.00 0.34 H new ATOM 0 HA ASP A 52 10.978 -16.079 -4.242 1.00 0.34 H new ATOM 0 HB2 ASP A 52 12.986 -16.389 -5.846 1.00 0.48 H new ATOM 0 HB3 ASP A 52 12.162 -17.810 -6.455 1.00 0.48 H new ATOM 790 N ALA A 53 9.969 -18.760 -3.647 1.00 0.39 N ATOM 791 CA ALA A 53 8.829 -19.733 -3.598 1.00 0.49 C ATOM 792 C ALA A 53 7.711 -19.073 -2.782 1.00 0.46 C ATOM 793 O ALA A 53 6.578 -19.003 -3.219 1.00 0.49 O ATOM 794 CB ALA A 53 9.288 -21.034 -2.915 1.00 0.65 C ATOM 0 H ALA A 53 10.571 -18.756 -2.824 1.00 0.39 H new ATOM 0 HA ALA A 53 8.479 -19.982 -4.600 1.00 0.49 H new ATOM 0 HB1 ALA A 53 8.458 -21.739 -2.881 1.00 0.65 H new ATOM 0 HB2 ALA A 53 10.112 -21.470 -3.480 1.00 0.65 H new ATOM 0 HB3 ALA A 53 9.620 -20.815 -1.900 1.00 0.65 H new ATOM 800 N THR A 54 8.082 -18.611 -1.617 1.00 0.46 N ATOM 801 CA THR A 54 7.139 -17.931 -0.682 1.00 0.49 C ATOM 802 C THR A 54 7.734 -16.532 -0.417 1.00 0.45 C ATOM 803 O THR A 54 7.562 -15.975 0.649 1.00 0.45 O ATOM 804 CB THR A 54 7.058 -18.769 0.614 1.00 0.64 C ATOM 805 OG1 THR A 54 6.757 -20.085 0.165 1.00 0.75 O ATOM 806 CG2 THR A 54 5.841 -18.376 1.481 1.00 0.78 C ATOM 0 H THR A 54 9.036 -18.681 -1.263 1.00 0.46 H new ATOM 0 HA THR A 54 6.130 -17.835 -1.083 1.00 0.49 H new ATOM 0 HB THR A 54 7.976 -18.645 1.189 1.00 0.64 H new ATOM 0 HG1 THR A 54 6.690 -20.686 0.936 1.00 0.75 H new ATOM 0 HG21 THR A 54 5.823 -18.990 2.382 1.00 0.78 H new ATOM 0 HG22 THR A 54 5.917 -17.325 1.759 1.00 0.78 H new ATOM 0 HG23 THR A 54 4.924 -18.536 0.914 1.00 0.78 H new ATOM 814 N LYS A 55 8.407 -16.014 -1.422 1.00 0.44 N ATOM 815 CA LYS A 55 9.074 -14.668 -1.378 1.00 0.42 C ATOM 816 C LYS A 55 9.610 -14.329 0.021 1.00 0.32 C ATOM 817 O LYS A 55 9.314 -13.322 0.636 1.00 0.44 O ATOM 818 CB LYS A 55 8.046 -13.616 -1.844 1.00 0.66 C ATOM 819 CG LYS A 55 7.662 -13.914 -3.307 1.00 0.89 C ATOM 820 CD LYS A 55 6.647 -12.863 -3.790 1.00 1.18 C ATOM 821 CE LYS A 55 6.283 -13.153 -5.258 1.00 1.50 C ATOM 822 NZ LYS A 55 5.301 -12.142 -5.744 1.00 1.83 N ATOM 0 H LYS A 55 8.526 -16.495 -2.314 1.00 0.44 H new ATOM 0 HA LYS A 55 9.941 -14.676 -2.038 1.00 0.42 H new ATOM 0 HB2 LYS A 55 7.161 -13.645 -1.208 1.00 0.66 H new ATOM 0 HB3 LYS A 55 8.467 -12.614 -1.760 1.00 0.66 H new ATOM 0 HG2 LYS A 55 8.550 -13.896 -3.939 1.00 0.89 H new ATOM 0 HG3 LYS A 55 7.234 -14.913 -3.386 1.00 0.89 H new ATOM 0 HD2 LYS A 55 5.752 -12.890 -3.168 1.00 1.18 H new ATOM 0 HD3 LYS A 55 7.069 -11.862 -3.698 1.00 1.18 H new ATOM 0 HE2 LYS A 55 7.180 -13.128 -5.876 1.00 1.50 H new ATOM 0 HE3 LYS A 55 5.862 -14.154 -5.347 1.00 1.50 H new ATOM 0 HZ1 LYS A 55 5.059 -12.342 -6.735 1.00 1.83 H new ATOM 0 HZ2 LYS A 55 4.441 -12.186 -5.161 1.00 1.83 H new ATOM 0 HZ3 LYS A 55 5.718 -11.192 -5.675 1.00 1.83 H new ATOM 836 N THR A 56 10.418 -15.258 0.447 1.00 0.24 N ATOM 837 CA THR A 56 11.089 -15.195 1.782 1.00 0.27 C ATOM 838 C THR A 56 12.594 -15.127 1.522 1.00 0.27 C ATOM 839 O THR A 56 13.042 -15.264 0.401 1.00 0.32 O ATOM 840 CB THR A 56 10.703 -16.474 2.557 1.00 0.30 C ATOM 841 OG1 THR A 56 9.283 -16.446 2.600 1.00 0.39 O ATOM 842 CG2 THR A 56 11.096 -16.431 4.045 1.00 0.52 C ATOM 0 H THR A 56 10.651 -16.091 -0.094 1.00 0.24 H new ATOM 0 HA THR A 56 10.789 -14.328 2.371 1.00 0.27 H new ATOM 0 HB THR A 56 11.184 -17.326 2.076 1.00 0.30 H new ATOM 0 HG1 THR A 56 8.926 -16.577 1.697 1.00 0.39 H new ATOM 0 HG21 THR A 56 10.795 -17.361 4.528 1.00 0.52 H new ATOM 0 HG22 THR A 56 12.176 -16.309 4.133 1.00 0.52 H new ATOM 0 HG23 THR A 56 10.596 -15.592 4.529 1.00 0.52 H new ATOM 850 N PHE A 57 13.337 -14.908 2.570 1.00 0.29 N ATOM 851 CA PHE A 57 14.819 -14.824 2.449 1.00 0.30 C ATOM 852 C PHE A 57 15.308 -15.900 3.420 1.00 0.28 C ATOM 853 O PHE A 57 14.604 -16.234 4.348 1.00 0.39 O ATOM 854 CB PHE A 57 15.223 -13.414 2.848 1.00 0.34 C ATOM 855 CG PHE A 57 16.380 -12.907 1.971 1.00 0.31 C ATOM 856 CD1 PHE A 57 17.679 -13.320 2.158 1.00 0.36 C ATOM 857 CD2 PHE A 57 16.102 -12.019 0.945 1.00 0.36 C ATOM 858 CE1 PHE A 57 18.687 -12.859 1.339 1.00 0.42 C ATOM 859 CE2 PHE A 57 17.106 -11.555 0.124 1.00 0.42 C ATOM 860 CZ PHE A 57 18.399 -11.979 0.321 1.00 0.42 C ATOM 0 H PHE A 57 12.977 -14.782 3.516 1.00 0.29 H new ATOM 0 HA PHE A 57 15.235 -14.994 1.456 1.00 0.30 H new ATOM 0 HB2 PHE A 57 14.368 -12.745 2.751 1.00 0.34 H new ATOM 0 HB3 PHE A 57 15.522 -13.400 3.896 1.00 0.34 H new ATOM 0 HD1 PHE A 57 17.911 -14.012 2.954 1.00 0.36 H new ATOM 0 HD2 PHE A 57 15.087 -11.687 0.787 1.00 0.36 H new ATOM 0 HE1 PHE A 57 19.703 -13.189 1.496 1.00 0.42 H new ATOM 0 HE2 PHE A 57 16.878 -10.861 -0.671 1.00 0.42 H new ATOM 0 HZ PHE A 57 19.189 -11.621 -0.323 1.00 0.42 H new ATOM 870 N THR A 58 16.478 -16.433 3.229 1.00 0.24 N ATOM 871 CA THR A 58 16.961 -17.492 4.166 1.00 0.26 C ATOM 872 C THR A 58 18.443 -17.404 4.484 1.00 0.24 C ATOM 873 O THR A 58 19.268 -17.173 3.621 1.00 0.31 O ATOM 874 CB THR A 58 16.634 -18.870 3.542 1.00 0.31 C ATOM 875 OG1 THR A 58 17.050 -19.830 4.508 1.00 0.48 O ATOM 876 CG2 THR A 58 17.469 -19.199 2.284 1.00 0.44 C ATOM 0 H THR A 58 17.119 -16.188 2.474 1.00 0.24 H new ATOM 0 HA THR A 58 16.449 -17.349 5.118 1.00 0.26 H new ATOM 0 HB THR A 58 15.578 -18.873 3.271 1.00 0.31 H new ATOM 0 HG1 THR A 58 16.867 -20.732 4.172 1.00 0.48 H new ATOM 0 HG21 THR A 58 17.183 -20.180 1.904 1.00 0.44 H new ATOM 0 HG22 THR A 58 17.285 -18.446 1.518 1.00 0.44 H new ATOM 0 HG23 THR A 58 18.528 -19.204 2.541 1.00 0.44 H new ATOM 884 N VAL A 59 18.701 -17.607 5.745 1.00 0.23 N ATOM 885 CA VAL A 59 20.099 -17.564 6.249 1.00 0.24 C ATOM 886 C VAL A 59 20.423 -18.926 6.865 1.00 0.23 C ATOM 887 O VAL A 59 19.639 -19.516 7.582 1.00 0.29 O ATOM 888 CB VAL A 59 20.199 -16.432 7.285 1.00 0.26 C ATOM 889 CG1 VAL A 59 19.402 -16.723 8.509 1.00 0.33 C ATOM 890 CG2 VAL A 59 21.646 -16.141 7.680 1.00 0.36 C ATOM 0 H VAL A 59 17.995 -17.803 6.454 1.00 0.23 H new ATOM 0 HA VAL A 59 20.816 -17.366 5.452 1.00 0.24 H new ATOM 0 HB VAL A 59 19.785 -15.548 6.800 1.00 0.26 H new ATOM 0 HG11 VAL A 59 19.502 -15.897 9.213 1.00 0.33 H new ATOM 0 HG12 VAL A 59 18.353 -16.845 8.240 1.00 0.33 H new ATOM 0 HG13 VAL A 59 19.767 -17.640 8.971 1.00 0.33 H new ATOM 0 HG21 VAL A 59 21.668 -15.335 8.413 1.00 0.36 H new ATOM 0 HG22 VAL A 59 22.092 -17.037 8.112 1.00 0.36 H new ATOM 0 HG23 VAL A 59 22.211 -15.844 6.797 1.00 0.36 H new ATOM 900 N THR A 60 21.602 -19.360 6.541 1.00 0.27 N ATOM 901 CA THR A 60 22.127 -20.667 7.029 1.00 0.31 C ATOM 902 C THR A 60 23.530 -20.446 7.591 1.00 0.41 C ATOM 903 O THR A 60 24.209 -19.521 7.190 1.00 0.56 O ATOM 904 CB THR A 60 22.146 -21.647 5.839 1.00 0.45 C ATOM 905 OG1 THR A 60 20.773 -21.820 5.513 1.00 0.67 O ATOM 906 CG2 THR A 60 22.637 -23.048 6.248 1.00 0.52 C ATOM 0 H THR A 60 22.247 -18.849 5.939 1.00 0.27 H new ATOM 0 HA THR A 60 21.502 -21.084 7.819 1.00 0.31 H new ATOM 0 HB THR A 60 22.790 -21.260 5.049 1.00 0.45 H new ATOM 0 HG1 THR A 60 20.692 -22.436 4.755 1.00 0.67 H new ATOM 0 HG21 THR A 60 22.633 -23.703 5.377 1.00 0.52 H new ATOM 0 HG22 THR A 60 23.650 -22.977 6.644 1.00 0.52 H new ATOM 0 HG23 THR A 60 21.976 -23.456 7.012 1.00 0.52 H new ATOM 914 N GLU A 61 23.912 -21.309 8.497 1.00 0.58 N ATOM 915 CA GLU A 61 25.259 -21.218 9.137 1.00 0.82 C ATOM 916 C GLU A 61 26.009 -22.550 8.957 1.00 1.18 C ATOM 917 O GLU A 61 27.102 -22.485 8.417 1.00 1.39 O ATOM 918 CB GLU A 61 25.052 -20.881 10.635 1.00 0.95 C ATOM 919 CG GLU A 61 26.399 -20.788 11.408 1.00 1.22 C ATOM 920 CD GLU A 61 27.302 -19.679 10.826 1.00 1.06 C ATOM 921 OE1 GLU A 61 27.924 -19.936 9.807 1.00 1.22 O ATOM 922 OE2 GLU A 61 27.315 -18.622 11.435 1.00 1.00 O ATOM 923 OXT GLU A 61 25.452 -23.554 9.369 1.00 1.31 O ATOM 0 H GLU A 61 23.338 -22.085 8.826 1.00 0.58 H new ATOM 0 HA GLU A 61 25.862 -20.438 8.673 1.00 0.82 H new ATOM 0 HB2 GLU A 61 24.519 -19.934 10.722 1.00 0.95 H new ATOM 0 HB3 GLU A 61 24.424 -21.644 11.094 1.00 0.95 H new ATOM 0 HG2 GLU A 61 26.204 -20.586 12.461 1.00 1.22 H new ATOM 0 HG3 GLU A 61 26.917 -21.746 11.358 1.00 1.22 H new TER 930 GLU A 61