USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 196 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 25 ASN : amide:sc= -1.25 K(o=-2.8,f=-8.5!) USER MOD Set 1.2: A 26 HIS :FLIP no HD1:sc= -1.59 F(o=-5.2!,f=-2.8) USER MOD Single : A 9 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.353 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 110:sc= -0.248 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 1.034 0.968 -1.257 1.00 75.23 N ATOM 16 CA PRO A 2 1.561 -0.106 -2.104 1.00 52.05 C ATOM 17 C PRO A 2 2.881 0.274 -2.767 1.00 73.51 C ATOM 18 O PRO A 2 3.158 1.452 -2.992 1.00 52.41 O ATOM 19 CB PRO A 2 0.468 -0.295 -3.159 1.00 53.33 C ATOM 20 CG PRO A 2 -0.230 1.020 -3.221 1.00 35.13 C ATOM 21 CD PRO A 2 -0.177 1.583 -1.827 1.00 71.42 C ATOM 0 HA PRO A 2 1.779 -1.007 -1.531 1.00 52.05 H new ATOM 0 HB2 PRO A 2 0.893 -0.563 -4.126 1.00 53.33 H new ATOM 0 HB3 PRO A 2 -0.218 -1.095 -2.880 1.00 53.33 H new ATOM 0 HG2 PRO A 2 0.258 1.688 -3.931 1.00 35.13 H new ATOM 0 HG3 PRO A 2 -1.261 0.899 -3.554 1.00 35.13 H new ATOM 0 HD2 PRO A 2 -0.110 2.671 -1.835 1.00 71.42 H new ATOM 0 HD3 PRO A 2 -1.067 1.323 -1.254 1.00 71.42 H new ATOM 29 N LEU A 3 3.692 -0.732 -3.078 1.00 14.30 N ATOM 30 CA LEU A 3 4.983 -0.503 -3.716 1.00 64.21 C ATOM 31 C LEU A 3 4.825 -0.345 -5.225 1.00 0.41 C ATOM 32 O LEU A 3 3.783 -0.657 -5.801 1.00 34.14 O ATOM 33 CB LEU A 3 5.937 -1.660 -3.411 1.00 11.33 C ATOM 34 CG LEU A 3 6.285 -2.571 -4.588 1.00 64.10 C ATOM 35 CD1 LEU A 3 7.516 -3.406 -4.270 1.00 71.44 C ATOM 36 CD2 LEU A 3 5.106 -3.467 -4.936 1.00 73.13 C ATOM 0 H LEU A 3 3.478 -1.713 -2.899 1.00 14.30 H new ATOM 0 HA LEU A 3 5.400 0.420 -3.314 1.00 64.21 H new ATOM 0 HB2 LEU A 3 6.863 -1.246 -3.012 1.00 11.33 H new ATOM 0 HB3 LEU A 3 5.496 -2.270 -2.623 1.00 11.33 H new ATOM 0 HG LEU A 3 6.508 -1.946 -5.453 1.00 64.10 H new ATOM 0 HD11 LEU A 3 7.749 -4.049 -5.119 1.00 71.44 H new ATOM 0 HD12 LEU A 3 8.361 -2.747 -4.071 1.00 71.44 H new ATOM 0 HD13 LEU A 3 7.321 -4.022 -3.392 1.00 71.44 H new ATOM 0 HD21 LEU A 3 5.372 -4.109 -5.776 1.00 73.13 H new ATOM 0 HD22 LEU A 3 4.851 -4.084 -4.074 1.00 73.13 H new ATOM 0 HD23 LEU A 3 4.249 -2.851 -5.207 1.00 73.13 H new ATOM 48 N PRO A 4 5.884 0.151 -5.883 1.00 31.35 N ATOM 49 CA PRO A 4 5.888 0.359 -7.334 1.00 10.25 C ATOM 50 C PRO A 4 5.898 -0.954 -8.108 1.00 32.31 C ATOM 51 O PRO A 4 6.626 -1.885 -7.762 1.00 11.34 O ATOM 52 CB PRO A 4 7.186 1.133 -7.577 1.00 10.20 C ATOM 53 CG PRO A 4 8.070 0.759 -6.438 1.00 33.24 C ATOM 54 CD PRO A 4 7.159 0.545 -5.260 1.00 61.33 C ATOM 0 HA PRO A 4 4.994 0.882 -7.673 1.00 10.25 H new ATOM 0 HB2 PRO A 4 7.635 0.862 -8.532 1.00 10.20 H new ATOM 0 HB3 PRO A 4 7.007 2.208 -7.603 1.00 10.20 H new ATOM 0 HG2 PRO A 4 8.636 -0.145 -6.663 1.00 33.24 H new ATOM 0 HG3 PRO A 4 8.796 1.546 -6.232 1.00 33.24 H new ATOM 0 HD2 PRO A 4 7.538 -0.231 -4.595 1.00 61.33 H new ATOM 0 HD3 PRO A 4 7.052 1.452 -4.664 1.00 61.33 H new ATOM 62 N ASP A 5 5.086 -1.023 -9.157 1.00 70.12 N ATOM 63 CA ASP A 5 5.002 -2.223 -9.982 1.00 45.20 C ATOM 64 C ASP A 5 6.194 -2.314 -10.930 1.00 72.15 C ATOM 65 O ASP A 5 6.818 -3.367 -11.060 1.00 64.42 O ATOM 66 CB ASP A 5 3.698 -2.229 -10.780 1.00 73.10 C ATOM 67 CG ASP A 5 3.312 -0.847 -11.269 1.00 75.12 C ATOM 68 OD1 ASP A 5 2.776 -0.059 -10.461 1.00 70.51 O ATOM 69 OD2 ASP A 5 3.546 -0.553 -12.460 1.00 14.22 O ATOM 0 H ASP A 5 4.476 -0.262 -9.456 1.00 70.12 H new ATOM 0 HA ASP A 5 5.018 -3.090 -9.322 1.00 45.20 H new ATOM 0 HB2 ASP A 5 3.801 -2.898 -11.634 1.00 73.10 H new ATOM 0 HB3 ASP A 5 2.897 -2.628 -10.158 1.00 73.10 H new ATOM 74 N CYS A 6 6.503 -1.204 -11.593 1.00 31.25 N ATOM 75 CA CYS A 6 7.618 -1.158 -12.531 1.00 31.14 C ATOM 76 C CYS A 6 8.925 -1.538 -11.841 1.00 70.51 C ATOM 77 O CYS A 6 9.872 -1.990 -12.486 1.00 74.11 O ATOM 78 CB CYS A 6 7.739 0.239 -13.143 1.00 21.31 C ATOM 79 SG CYS A 6 8.918 1.328 -12.282 1.00 11.35 S ATOM 0 H CYS A 6 5.996 -0.324 -11.498 1.00 31.25 H new ATOM 0 HA CYS A 6 7.423 -1.880 -13.324 1.00 31.14 H new ATOM 0 HB2 CYS A 6 8.044 0.142 -14.185 1.00 21.31 H new ATOM 0 HB3 CYS A 6 6.757 0.711 -13.141 1.00 21.31 H new ATOM 84 N CYS A 7 8.969 -1.353 -10.526 1.00 44.20 N ATOM 85 CA CYS A 7 10.159 -1.676 -9.747 1.00 40.45 C ATOM 86 C CYS A 7 10.301 -3.185 -9.571 1.00 51.33 C ATOM 87 O CYS A 7 11.407 -3.699 -9.406 1.00 31.43 O ATOM 88 CB CYS A 7 10.098 -0.995 -8.379 1.00 5.33 C ATOM 89 SG CYS A 7 11.724 -0.500 -7.722 1.00 20.44 S ATOM 0 H CYS A 7 8.194 -0.981 -9.977 1.00 44.20 H new ATOM 0 HA CYS A 7 11.030 -1.308 -10.290 1.00 40.45 H new ATOM 0 HB2 CYS A 7 9.464 -0.112 -8.453 1.00 5.33 H new ATOM 0 HB3 CYS A 7 9.622 -1.671 -7.669 1.00 5.33 H new ATOM 94 N ARG A 8 9.174 -3.888 -9.609 1.00 13.34 N ATOM 95 CA ARG A 8 9.172 -5.337 -9.452 1.00 72.22 C ATOM 96 C ARG A 8 9.571 -6.025 -10.755 1.00 35.04 C ATOM 97 O ARG A 8 10.231 -7.063 -10.742 1.00 22.24 O ATOM 98 CB ARG A 8 7.790 -5.822 -9.009 1.00 41.13 C ATOM 99 CG ARG A 8 7.565 -7.308 -9.234 1.00 70.22 C ATOM 100 CD ARG A 8 6.320 -7.799 -8.512 1.00 54.54 C ATOM 101 NE ARG A 8 5.948 -9.151 -8.919 1.00 25.33 N ATOM 102 CZ ARG A 8 4.728 -9.654 -8.770 1.00 60.44 C ATOM 103 NH1 ARG A 8 3.766 -8.920 -8.229 1.00 20.23 N ATOM 104 NH2 ARG A 8 4.468 -10.894 -9.165 1.00 32.31 N ATOM 0 H ARG A 8 8.251 -3.477 -9.747 1.00 13.34 H new ATOM 0 HA ARG A 8 9.903 -5.595 -8.686 1.00 72.22 H new ATOM 0 HB2 ARG A 8 7.658 -5.600 -7.950 1.00 41.13 H new ATOM 0 HB3 ARG A 8 7.027 -5.262 -9.550 1.00 41.13 H new ATOM 0 HG2 ARG A 8 7.469 -7.505 -10.302 1.00 70.22 H new ATOM 0 HG3 ARG A 8 8.434 -7.866 -8.884 1.00 70.22 H new ATOM 0 HD2 ARG A 8 6.494 -7.779 -7.436 1.00 54.54 H new ATOM 0 HD3 ARG A 8 5.492 -7.119 -8.714 1.00 54.54 H new ATOM 0 HE ARG A 8 6.665 -9.742 -9.341 1.00 25.33 H new ATOM 0 HH11 ARG A 8 3.962 -7.966 -7.926 1.00 20.23 H new ATOM 0 HH12 ARG A 8 2.830 -9.309 -8.116 1.00 20.23 H new ATOM 0 HH21 ARG A 8 5.205 -11.461 -9.583 1.00 32.31 H new ATOM 0 HH22 ARG A 8 3.531 -11.280 -9.050 1.00 32.31 H new ATOM 118 N GLN A 9 9.164 -5.439 -11.876 1.00 13.10 N ATOM 119 CA GLN A 9 9.478 -5.996 -13.186 1.00 72.52 C ATOM 120 C GLN A 9 10.684 -5.295 -13.801 1.00 63.13 C ATOM 121 O GLN A 9 11.168 -5.685 -14.864 1.00 74.24 O ATOM 122 CB GLN A 9 8.271 -5.874 -14.119 1.00 4.34 C ATOM 123 CG GLN A 9 7.032 -6.590 -13.607 1.00 52.22 C ATOM 124 CD GLN A 9 6.419 -7.509 -14.645 1.00 62.50 C ATOM 125 OE1 GLN A 9 7.075 -7.897 -15.612 1.00 63.41 O ATOM 126 NE2 GLN A 9 5.155 -7.864 -14.450 1.00 35.05 N ATOM 0 H GLN A 9 8.616 -4.579 -11.903 1.00 13.10 H new ATOM 0 HA GLN A 9 9.722 -7.050 -13.055 1.00 72.52 H new ATOM 0 HB2 GLN A 9 8.038 -4.819 -14.262 1.00 4.34 H new ATOM 0 HB3 GLN A 9 8.536 -6.277 -15.097 1.00 4.34 H new ATOM 0 HG2 GLN A 9 7.292 -7.170 -12.722 1.00 52.22 H new ATOM 0 HG3 GLN A 9 6.292 -5.852 -13.298 1.00 52.22 H new ATOM 0 HE21 GLN A 9 4.648 -7.519 -13.635 1.00 35.05 H new ATOM 0 HE22 GLN A 9 4.690 -8.482 -15.115 1.00 35.05 H new ATOM 135 N LYS A 10 11.167 -4.257 -13.126 1.00 74.23 N ATOM 136 CA LYS A 10 12.318 -3.501 -13.605 1.00 15.31 C ATOM 137 C LYS A 10 12.022 -2.858 -14.957 1.00 25.44 C ATOM 138 O LYS A 10 12.853 -2.889 -15.865 1.00 44.42 O ATOM 139 CB LYS A 10 13.542 -4.412 -13.718 1.00 32.03 C ATOM 140 CG LYS A 10 14.217 -4.691 -12.386 1.00 43.32 C ATOM 141 CD LYS A 10 14.206 -6.174 -12.055 1.00 10.53 C ATOM 142 CE LYS A 10 15.295 -6.922 -12.809 1.00 14.43 C ATOM 143 NZ LYS A 10 15.436 -8.325 -12.331 1.00 3.12 N ATOM 0 H LYS A 10 10.779 -3.920 -12.245 1.00 74.23 H new ATOM 0 HA LYS A 10 12.527 -2.710 -12.884 1.00 15.31 H new ATOM 0 HB2 LYS A 10 13.240 -5.358 -14.168 1.00 32.03 H new ATOM 0 HB3 LYS A 10 14.265 -3.954 -14.393 1.00 32.03 H new ATOM 0 HG2 LYS A 10 15.246 -4.332 -12.416 1.00 43.32 H new ATOM 0 HG3 LYS A 10 13.709 -4.137 -11.597 1.00 43.32 H new ATOM 0 HD2 LYS A 10 14.346 -6.309 -10.983 1.00 10.53 H new ATOM 0 HD3 LYS A 10 13.233 -6.596 -12.305 1.00 10.53 H new ATOM 0 HE2 LYS A 10 15.064 -6.923 -13.874 1.00 14.43 H new ATOM 0 HE3 LYS A 10 16.244 -6.400 -12.689 1.00 14.43 H new ATOM 0 HZ1 LYS A 10 16.188 -8.801 -12.869 1.00 3.12 H new ATOM 0 HZ2 LYS A 10 15.681 -8.324 -11.320 1.00 3.12 H new ATOM 0 HZ3 LYS A 10 14.538 -8.831 -12.469 1.00 3.12 H new ATOM 157 N THR A 11 10.834 -2.276 -15.083 1.00 42.33 N ATOM 158 CA THR A 11 10.430 -1.626 -16.324 1.00 11.14 C ATOM 159 C THR A 11 10.614 -0.115 -16.238 1.00 33.11 C ATOM 160 O THR A 11 10.523 0.590 -17.244 1.00 24.33 O ATOM 161 CB THR A 11 8.960 -1.934 -16.666 1.00 61.22 C ATOM 162 OG1 THR A 11 8.138 -0.803 -16.360 1.00 11.43 O ATOM 163 CG2 THR A 11 8.468 -3.149 -15.894 1.00 71.12 C ATOM 0 H THR A 11 10.135 -2.241 -14.341 1.00 42.33 H new ATOM 0 HA THR A 11 11.070 -2.023 -17.112 1.00 11.14 H new ATOM 0 HB THR A 11 8.896 -2.150 -17.732 1.00 61.22 H new ATOM 0 HG1 THR A 11 7.205 -1.007 -16.582 1.00 11.43 H new ATOM 0 HG21 THR A 11 7.428 -3.347 -16.152 1.00 71.12 H new ATOM 0 HG22 THR A 11 9.077 -4.015 -16.152 1.00 71.12 H new ATOM 0 HG23 THR A 11 8.546 -2.956 -14.824 1.00 71.12 H new ATOM 171 N CYS A 12 10.873 0.377 -15.031 1.00 51.32 N ATOM 172 CA CYS A 12 11.070 1.805 -14.814 1.00 0.34 C ATOM 173 C CYS A 12 11.584 2.075 -13.402 1.00 60.52 C ATOM 174 O CYS A 12 11.695 1.160 -12.586 1.00 21.01 O ATOM 175 CB CYS A 12 9.761 2.563 -15.045 1.00 2.12 C ATOM 176 SG CYS A 12 8.854 2.964 -13.517 1.00 22.14 S ATOM 0 H CYS A 12 10.951 -0.192 -14.188 1.00 51.32 H new ATOM 0 HA CYS A 12 11.816 2.156 -15.527 1.00 0.34 H new ATOM 0 HB2 CYS A 12 9.979 3.488 -15.579 1.00 2.12 H new ATOM 0 HB3 CYS A 12 9.117 1.966 -15.691 1.00 2.12 H new ATOM 181 N SER A 13 11.896 3.336 -13.123 1.00 12.04 N ATOM 182 CA SER A 13 12.401 3.726 -11.812 1.00 23.14 C ATOM 183 C SER A 13 11.259 3.879 -10.812 1.00 53.02 C ATOM 184 O SER A 13 10.143 4.248 -11.179 1.00 53.40 O ATOM 185 CB SER A 13 13.185 5.036 -11.913 1.00 14.24 C ATOM 186 OG SER A 13 14.571 4.791 -12.070 1.00 24.55 O ATOM 0 H SER A 13 11.808 4.105 -13.787 1.00 12.04 H new ATOM 0 HA SER A 13 13.067 2.939 -11.458 1.00 23.14 H new ATOM 0 HB2 SER A 13 12.818 5.619 -12.758 1.00 14.24 H new ATOM 0 HB3 SER A 13 13.018 5.633 -11.017 1.00 14.24 H new ATOM 0 HG SER A 13 15.049 5.644 -12.134 1.00 24.55 H new ATOM 192 N CYS A 14 11.545 3.592 -9.547 1.00 5.22 N ATOM 193 CA CYS A 14 10.544 3.697 -8.493 1.00 31.33 C ATOM 194 C CYS A 14 10.827 4.894 -7.590 1.00 24.33 C ATOM 195 O CYS A 14 9.906 5.563 -7.122 1.00 3.32 O ATOM 196 CB CYS A 14 10.512 2.413 -7.661 1.00 65.22 C ATOM 197 SG CYS A 14 12.025 1.406 -7.791 1.00 21.14 S ATOM 0 H CYS A 14 12.463 3.284 -9.227 1.00 5.22 H new ATOM 0 HA CYS A 14 9.572 3.842 -8.964 1.00 31.33 H new ATOM 0 HB2 CYS A 14 10.351 2.674 -6.615 1.00 65.22 H new ATOM 0 HB3 CYS A 14 9.659 1.811 -7.974 1.00 65.22 H new ATOM 202 N ARG A 15 12.108 5.157 -7.350 1.00 32.43 N ATOM 203 CA ARG A 15 12.513 6.272 -6.502 1.00 60.25 C ATOM 204 C ARG A 15 11.917 7.583 -7.007 1.00 61.33 C ATOM 205 O ARG A 15 12.011 8.616 -6.344 1.00 11.14 O ATOM 206 CB ARG A 15 14.039 6.377 -6.456 1.00 75.04 C ATOM 207 CG ARG A 15 14.546 7.468 -5.527 1.00 60.35 C ATOM 208 CD ARG A 15 15.785 7.021 -4.768 1.00 22.41 C ATOM 209 NE ARG A 15 16.907 7.936 -4.963 1.00 34.50 N ATOM 210 CZ ARG A 15 17.927 8.037 -4.119 1.00 3.50 C ATOM 211 NH1 ARG A 15 17.968 7.285 -3.028 1.00 72.44 N ATOM 212 NH2 ARG A 15 18.911 8.894 -4.365 1.00 74.35 N ATOM 0 H ARG A 15 12.883 4.613 -7.731 1.00 32.43 H new ATOM 0 HA ARG A 15 12.138 6.086 -5.496 1.00 60.25 H new ATOM 0 HB2 ARG A 15 14.451 5.420 -6.137 1.00 75.04 H new ATOM 0 HB3 ARG A 15 14.412 6.566 -7.462 1.00 75.04 H new ATOM 0 HG2 ARG A 15 14.775 8.363 -6.106 1.00 60.35 H new ATOM 0 HG3 ARG A 15 13.762 7.738 -4.819 1.00 60.35 H new ATOM 0 HD2 ARG A 15 15.554 6.953 -3.705 1.00 22.41 H new ATOM 0 HD3 ARG A 15 16.071 6.022 -5.097 1.00 22.41 H new ATOM 0 HE ARG A 15 16.907 8.529 -5.793 1.00 34.50 H new ATOM 0 HH11 ARG A 15 17.214 6.626 -2.834 1.00 72.44 H new ATOM 0 HH12 ARG A 15 18.753 7.366 -2.382 1.00 72.44 H new ATOM 0 HH21 ARG A 15 18.884 9.475 -5.203 1.00 74.35 H new ATOM 0 HH22 ARG A 15 19.694 8.971 -3.716 1.00 74.35 H new ATOM 226 N LEU A 16 11.305 7.533 -8.185 1.00 51.22 N ATOM 227 CA LEU A 16 10.694 8.717 -8.780 1.00 74.30 C ATOM 228 C LEU A 16 9.713 9.368 -7.811 1.00 15.42 C ATOM 229 O LEU A 16 9.685 10.591 -7.668 1.00 73.01 O ATOM 230 CB LEU A 16 9.975 8.346 -10.078 1.00 60.25 C ATOM 231 CG LEU A 16 9.069 7.116 -10.016 1.00 71.33 C ATOM 232 CD1 LEU A 16 7.745 7.461 -9.353 1.00 12.13 C ATOM 233 CD2 LEU A 16 8.838 6.553 -11.411 1.00 34.40 C ATOM 0 H LEU A 16 11.219 6.686 -8.747 1.00 51.22 H new ATOM 0 HA LEU A 16 11.486 9.432 -9.002 1.00 74.30 H new ATOM 0 HB2 LEU A 16 9.374 9.199 -10.394 1.00 60.25 H new ATOM 0 HB3 LEU A 16 10.725 8.181 -10.851 1.00 60.25 H new ATOM 0 HG LEU A 16 9.565 6.353 -9.415 1.00 71.33 H new ATOM 0 HD11 LEU A 16 7.113 6.573 -9.318 1.00 12.13 H new ATOM 0 HD12 LEU A 16 7.928 7.817 -8.339 1.00 12.13 H new ATOM 0 HD13 LEU A 16 7.243 8.241 -9.926 1.00 12.13 H new ATOM 0 HD21 LEU A 16 8.191 5.678 -11.348 1.00 34.40 H new ATOM 0 HD22 LEU A 16 8.364 7.310 -12.035 1.00 34.40 H new ATOM 0 HD23 LEU A 16 9.793 6.267 -11.851 1.00 34.40 H new ATOM 245 N TYR A 17 8.911 8.544 -7.146 1.00 12.24 N ATOM 246 CA TYR A 17 7.928 9.040 -6.190 1.00 11.24 C ATOM 247 C TYR A 17 8.612 9.608 -4.950 1.00 42.40 C ATOM 248 O TYR A 17 8.142 10.580 -4.359 1.00 34.41 O ATOM 249 CB TYR A 17 6.967 7.920 -5.787 1.00 51.31 C ATOM 250 CG TYR A 17 7.662 6.632 -5.410 1.00 64.20 C ATOM 251 CD1 TYR A 17 8.445 6.551 -4.265 1.00 34.23 C ATOM 252 CD2 TYR A 17 7.536 5.495 -6.199 1.00 23.00 C ATOM 253 CE1 TYR A 17 9.082 5.376 -3.917 1.00 24.20 C ATOM 254 CE2 TYR A 17 8.169 4.315 -5.858 1.00 43.22 C ATOM 255 CZ TYR A 17 8.942 4.261 -4.717 1.00 34.23 C ATOM 256 OH TYR A 17 9.574 3.088 -4.373 1.00 2.10 O ATOM 0 H TYR A 17 8.922 7.530 -7.251 1.00 12.24 H new ATOM 0 HA TYR A 17 7.364 9.839 -6.670 1.00 11.24 H new ATOM 0 HB2 TYR A 17 6.363 8.257 -4.945 1.00 51.31 H new ATOM 0 HB3 TYR A 17 6.283 7.725 -6.613 1.00 51.31 H new ATOM 0 HD1 TYR A 17 8.557 7.422 -3.636 1.00 34.23 H new ATOM 0 HD2 TYR A 17 6.933 5.534 -7.094 1.00 23.00 H new ATOM 0 HE1 TYR A 17 9.687 5.330 -3.023 1.00 24.20 H new ATOM 0 HE2 TYR A 17 8.059 3.440 -6.481 1.00 43.22 H new ATOM 0 HH TYR A 17 8.907 2.428 -4.089 1.00 2.10 H new ATOM 266 N GLU A 18 9.726 8.995 -4.564 1.00 5.14 N ATOM 267 CA GLU A 18 10.476 9.439 -3.394 1.00 41.44 C ATOM 268 C GLU A 18 10.924 10.889 -3.554 1.00 44.22 C ATOM 269 O GLU A 18 10.991 11.641 -2.581 1.00 4.30 O ATOM 270 CB GLU A 18 11.693 8.540 -3.169 1.00 60.40 C ATOM 271 CG GLU A 18 11.535 7.584 -1.999 1.00 32.42 C ATOM 272 CD GLU A 18 12.818 7.410 -1.210 1.00 11.04 C ATOM 273 OE1 GLU A 18 13.819 6.952 -1.799 1.00 60.04 O ATOM 274 OE2 GLU A 18 12.821 7.732 -0.003 1.00 62.41 O ATOM 0 H GLU A 18 10.129 8.190 -5.043 1.00 5.14 H new ATOM 0 HA GLU A 18 9.819 9.373 -2.527 1.00 41.44 H new ATOM 0 HB2 GLU A 18 11.881 7.964 -4.075 1.00 60.40 H new ATOM 0 HB3 GLU A 18 12.570 9.165 -3.001 1.00 60.40 H new ATOM 0 HG2 GLU A 18 10.753 7.953 -1.336 1.00 32.42 H new ATOM 0 HG3 GLU A 18 11.207 6.613 -2.370 1.00 32.42 H new ATOM 360 N ASN A 25 5.966 16.185 0.344 1.00 42.34 N ATOM 361 CA ASN A 25 4.941 15.166 0.539 1.00 43.40 C ATOM 362 C ASN A 25 3.549 15.790 0.550 1.00 41.31 C ATOM 363 O ASN A 25 2.578 15.175 0.109 1.00 34.02 O ATOM 364 CB ASN A 25 5.185 14.413 1.848 1.00 71.40 C ATOM 365 CG ASN A 25 5.460 15.347 3.010 1.00 24.24 C ATOM 366 OD1 ASN A 25 4.538 15.802 3.688 1.00 64.53 O ATOM 367 ND2 ASN A 25 6.734 15.638 3.246 1.00 24.33 N ATOM 0 HA ASN A 25 4.998 14.464 -0.293 1.00 43.40 H new ATOM 0 HB2 ASN A 25 4.315 13.798 2.078 1.00 71.40 H new ATOM 0 HB3 ASN A 25 6.030 13.736 1.722 1.00 71.40 H new ATOM 0 HD21 ASN A 25 6.981 16.261 4.015 1.00 24.33 H new ATOM 0 HD22 ASN A 25 7.466 15.238 2.659 1.00 24.33 H new ATOM 374 N HIS A 26 3.460 17.016 1.056 1.00 12.20 N ATOM 375 CA HIS A 26 2.187 17.725 1.123 1.00 33.34 C ATOM 376 C HIS A 26 1.628 17.972 -0.275 1.00 32.14 C ATOM 377 O HIS A 26 0.414 18.051 -0.463 1.00 64.54 O ATOM 378 CB HIS A 26 2.357 19.054 1.860 1.00 71.14 C ATOM 379 CG HIS A 26 3.413 19.020 2.921 1.00 64.23 C ATOM 380 ND1 HIS A 26 3.559 18.216 4.000 1.00 40.41 N flip ATOM 381 CD2 HIS A 26 4.484 19.888 2.945 1.00 75.10 C flip ATOM 382 CE1 HIS A 26 4.703 18.609 4.649 1.00 0.21 C flip ATOM 383 NE2 HIS A 26 5.243 19.619 3.992 1.00 21.42 N flip ATOM 0 H HIS A 26 4.254 17.539 1.426 1.00 12.20 H new ATOM 0 HA HIS A 26 1.481 17.102 1.672 1.00 33.34 H new ATOM 0 HB2 HIS A 26 2.605 19.832 1.137 1.00 71.14 H new ATOM 0 HB3 HIS A 26 1.406 19.332 2.314 1.00 71.14 H new ATOM 0 HD2 HIS A 26 4.673 20.666 2.221 1.00 75.10 H new ATOM 0 HE1 HIS A 26 5.097 18.164 5.551 1.00 0.21 H new ATOM 0 HE2 HIS A 26 6.100 20.108 4.249 1.00 21.42 H new ATOM 391 N ALA A 27 2.521 18.094 -1.251 1.00 4.33 N ATOM 392 CA ALA A 27 2.117 18.331 -2.631 1.00 4.20 C ATOM 393 C ALA A 27 1.174 17.239 -3.122 1.00 72.41 C ATOM 394 O ALA A 27 0.230 17.508 -3.865 1.00 23.02 O ATOM 395 CB ALA A 27 3.341 18.419 -3.531 1.00 73.24 C ATOM 0 H ALA A 27 3.530 18.033 -1.111 1.00 4.33 H new ATOM 0 HA ALA A 27 1.582 19.280 -2.670 1.00 4.20 H new ATOM 0 HB1 ALA A 27 3.025 18.596 -4.559 1.00 73.24 H new ATOM 0 HB2 ALA A 27 3.977 19.240 -3.200 1.00 73.24 H new ATOM 0 HB3 ALA A 27 3.899 17.484 -3.479 1.00 73.24 H new ATOM 401 N ALA A 28 1.435 16.005 -2.703 1.00 23.11 N ATOM 402 CA ALA A 28 0.608 14.872 -3.099 1.00 63.03 C ATOM 403 C ALA A 28 -0.604 14.731 -2.186 1.00 15.33 C ATOM 404 O ALA A 28 -1.663 14.269 -2.609 1.00 63.44 O ATOM 405 CB ALA A 28 1.429 13.591 -3.091 1.00 62.11 C ATOM 0 H ALA A 28 2.213 15.765 -2.089 1.00 23.11 H new ATOM 0 HA ALA A 28 0.248 15.054 -4.112 1.00 63.03 H new ATOM 0 HB1 ALA A 28 0.799 12.753 -3.389 1.00 62.11 H new ATOM 0 HB2 ALA A 28 2.260 13.687 -3.790 1.00 62.11 H new ATOM 0 HB3 ALA A 28 1.818 13.414 -2.088 1.00 62.11 H new ATOM 411 N GLY A 29 -0.443 15.133 -0.929 1.00 4.15 N ATOM 412 CA GLY A 29 -1.533 15.043 0.025 1.00 24.43 C ATOM 413 C GLY A 29 -2.630 16.052 -0.250 1.00 63.44 C ATOM 414 O GLY A 29 -3.807 15.779 -0.014 1.00 22.54 O ATOM 0 H GLY A 29 0.423 15.520 -0.554 1.00 4.15 H new ATOM 0 HA2 GLY A 29 -1.953 14.038 -0.002 1.00 24.43 H new ATOM 0 HA3 GLY A 29 -1.144 15.199 1.031 1.00 24.43 H new ATOM 418 N ILE A 30 -2.244 17.221 -0.750 1.00 60.33 N ATOM 419 CA ILE A 30 -3.204 18.274 -1.057 1.00 60.45 C ATOM 420 C ILE A 30 -3.785 18.097 -2.456 1.00 45.25 C ATOM 421 O ILE A 30 -4.992 18.227 -2.660 1.00 53.44 O ATOM 422 CB ILE A 30 -2.561 19.669 -0.953 1.00 14.42 C ATOM 423 CG1 ILE A 30 -2.146 19.956 0.491 1.00 5.34 C ATOM 424 CG2 ILE A 30 -3.525 20.735 -1.454 1.00 63.11 C ATOM 425 CD1 ILE A 30 -3.196 19.574 1.510 1.00 33.21 C ATOM 0 H ILE A 30 -1.274 17.463 -0.951 1.00 60.33 H new ATOM 0 HA ILE A 30 -4.004 18.196 -0.321 1.00 60.45 H new ATOM 0 HB ILE A 30 -1.669 19.690 -1.579 1.00 14.42 H new ATOM 0 HG12 ILE A 30 -1.225 19.415 0.710 1.00 5.34 H new ATOM 0 HG13 ILE A 30 -1.923 21.018 0.592 1.00 5.34 H new ATOM 0 HG21 ILE A 30 -3.056 21.716 -1.374 1.00 63.11 H new ATOM 0 HG22 ILE A 30 -3.777 20.537 -2.496 1.00 63.11 H new ATOM 0 HG23 ILE A 30 -4.433 20.717 -0.851 1.00 63.11 H new ATOM 0 HD11 ILE A 30 -2.833 19.806 2.511 1.00 33.21 H new ATOM 0 HD12 ILE A 30 -4.111 20.134 1.317 1.00 33.21 H new ATOM 0 HD13 ILE A 30 -3.402 18.506 1.437 1.00 33.21 H new ATOM 437 N LEU A 31 -2.917 17.798 -3.417 1.00 54.44 N ATOM 438 CA LEU A 31 -3.344 17.601 -4.799 1.00 4.54 C ATOM 439 C LEU A 31 -4.326 16.439 -4.905 1.00 4.11 C ATOM 440 O LEU A 31 -5.210 16.435 -5.762 1.00 11.11 O ATOM 441 CB LEU A 31 -2.131 17.344 -5.695 1.00 75.33 C ATOM 442 CG LEU A 31 -1.619 15.904 -5.733 1.00 70.55 C ATOM 443 CD1 LEU A 31 -2.564 15.022 -6.534 1.00 72.45 C ATOM 444 CD2 LEU A 31 -0.215 15.852 -6.318 1.00 41.40 C ATOM 0 H LEU A 31 -1.915 17.687 -3.265 1.00 54.44 H new ATOM 0 HA LEU A 31 -3.848 18.508 -5.132 1.00 4.54 H new ATOM 0 HB2 LEU A 31 -2.385 17.645 -6.711 1.00 75.33 H new ATOM 0 HB3 LEU A 31 -1.317 17.989 -5.365 1.00 75.33 H new ATOM 0 HG LEU A 31 -1.580 15.526 -4.711 1.00 70.55 H new ATOM 0 HD11 LEU A 31 -2.183 14.001 -6.550 1.00 72.45 H new ATOM 0 HD12 LEU A 31 -3.551 15.034 -6.073 1.00 72.45 H new ATOM 0 HD13 LEU A 31 -2.636 15.398 -7.554 1.00 72.45 H new ATOM 0 HD21 LEU A 31 0.133 14.819 -6.337 1.00 41.40 H new ATOM 0 HD22 LEU A 31 -0.229 16.249 -7.333 1.00 41.40 H new ATOM 0 HD23 LEU A 31 0.458 16.450 -5.703 1.00 41.40 H new ATOM 456 N THR A 32 -4.166 15.454 -4.027 1.00 23.30 N ATOM 457 CA THR A 32 -5.038 14.286 -4.021 1.00 52.31 C ATOM 458 C THR A 32 -6.309 14.554 -3.224 1.00 35.04 C ATOM 459 O THR A 32 -7.410 14.205 -3.654 1.00 24.22 O ATOM 460 CB THR A 32 -4.325 13.055 -3.431 1.00 12.12 C ATOM 461 OG1 THR A 32 -5.160 11.898 -3.557 1.00 2.31 O ATOM 462 CG2 THR A 32 -3.980 13.280 -1.966 1.00 43.25 C ATOM 0 H THR A 32 -3.440 15.442 -3.310 1.00 23.30 H new ATOM 0 HA THR A 32 -5.300 14.081 -5.059 1.00 52.31 H new ATOM 0 HB THR A 32 -3.400 12.898 -3.986 1.00 12.12 H new ATOM 0 HG1 THR A 32 -4.699 11.119 -3.181 1.00 2.31 H new ATOM 0 HG21 THR A 32 -3.477 12.397 -1.571 1.00 43.25 H new ATOM 0 HG22 THR A 32 -3.321 14.144 -1.876 1.00 43.25 H new ATOM 0 HG23 THR A 32 -4.894 13.460 -1.400 1.00 43.25 H new ATOM 470 N LEU A 33 -6.152 15.176 -2.060 1.00 75.23 N ATOM 471 CA LEU A 33 -7.289 15.492 -1.202 1.00 71.40 C ATOM 472 C LEU A 33 -7.205 16.927 -0.694 1.00 12.25 C ATOM 473 O LEU A 33 -6.539 17.210 0.301 1.00 65.15 O ATOM 474 CB LEU A 33 -7.346 14.522 -0.020 1.00 45.20 C ATOM 475 CG LEU A 33 -8.605 13.660 0.082 1.00 45.43 C ATOM 476 CD1 LEU A 33 -8.464 12.640 1.200 1.00 23.42 C ATOM 477 CD2 LEU A 33 -9.831 14.533 0.305 1.00 74.45 C ATOM 0 H LEU A 33 -5.249 15.471 -1.689 1.00 75.23 H new ATOM 0 HA LEU A 33 -8.199 15.388 -1.793 1.00 71.40 H new ATOM 0 HB2 LEU A 33 -6.481 13.861 -0.076 1.00 45.20 H new ATOM 0 HB3 LEU A 33 -7.248 15.097 0.901 1.00 45.20 H new ATOM 0 HG LEU A 33 -8.732 13.123 -0.858 1.00 45.43 H new ATOM 0 HD11 LEU A 33 -9.369 12.036 1.258 1.00 23.42 H new ATOM 0 HD12 LEU A 33 -7.609 11.995 0.998 1.00 23.42 H new ATOM 0 HD13 LEU A 33 -8.312 13.157 2.147 1.00 23.42 H new ATOM 0 HD21 LEU A 33 -10.718 13.903 0.375 1.00 74.45 H new ATOM 0 HD22 LEU A 33 -9.712 15.097 1.230 1.00 74.45 H new ATOM 0 HD23 LEU A 33 -9.942 15.224 -0.530 1.00 74.45 H new