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 Single : A 9 GLN :FLIP amide:sc= -2.7! C(o=-5.2!,f=-2.7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 160:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 1.415 3.296 -2.023 1.00 61.31 N ATOM 16 CA PRO A 2 1.606 2.607 -3.303 1.00 34.31 C ATOM 17 C PRO A 2 3.079 2.396 -3.634 1.00 41.44 C ATOM 18 O PRO A 2 3.867 3.343 -3.633 1.00 65.14 O ATOM 19 CB PRO A 2 0.960 3.555 -4.316 1.00 13.10 C ATOM 20 CG PRO A 2 1.036 4.899 -3.678 1.00 53.34 C ATOM 21 CD PRO A 2 0.901 4.664 -2.199 1.00 51.33 C ATOM 0 HA PRO A 2 1.171 1.608 -3.297 1.00 34.31 H new ATOM 0 HB2 PRO A 2 1.490 3.538 -5.268 1.00 13.10 H new ATOM 0 HB3 PRO A 2 -0.072 3.272 -4.521 1.00 13.10 H new ATOM 0 HG2 PRO A 2 1.982 5.388 -3.911 1.00 53.34 H new ATOM 0 HG3 PRO A 2 0.242 5.550 -4.044 1.00 53.34 H new ATOM 0 HD2 PRO A 2 1.478 5.387 -1.623 1.00 51.33 H new ATOM 0 HD3 PRO A 2 -0.135 4.749 -1.871 1.00 51.33 H new ATOM 29 N LEU A 3 3.445 1.151 -3.918 1.00 40.30 N ATOM 30 CA LEU A 3 4.825 0.817 -4.252 1.00 60.23 C ATOM 31 C LEU A 3 5.074 0.966 -5.750 1.00 31.51 C ATOM 32 O LEU A 3 4.154 0.906 -6.566 1.00 20.21 O ATOM 33 CB LEU A 3 5.146 -0.612 -3.810 1.00 33.00 C ATOM 34 CG LEU A 3 5.001 -1.695 -4.880 1.00 54.51 C ATOM 35 CD1 LEU A 3 6.366 -2.126 -5.392 1.00 3.23 C ATOM 36 CD2 LEU A 3 4.234 -2.888 -4.331 1.00 35.44 C ATOM 0 H LEU A 3 2.806 0.356 -3.924 1.00 40.30 H new ATOM 0 HA LEU A 3 5.479 1.510 -3.723 1.00 60.23 H new ATOM 0 HB2 LEU A 3 6.170 -0.634 -3.436 1.00 33.00 H new ATOM 0 HB3 LEU A 3 4.495 -0.867 -2.973 1.00 33.00 H new ATOM 0 HG LEU A 3 4.437 -1.280 -5.715 1.00 54.51 H new ATOM 0 HD11 LEU A 3 6.243 -2.897 -6.153 1.00 3.23 H new ATOM 0 HD12 LEU A 3 6.880 -1.268 -5.825 1.00 3.23 H new ATOM 0 HD13 LEU A 3 6.956 -2.523 -4.566 1.00 3.23 H new ATOM 0 HD21 LEU A 3 4.141 -3.648 -5.106 1.00 35.44 H new ATOM 0 HD22 LEU A 3 4.770 -3.304 -3.478 1.00 35.44 H new ATOM 0 HD23 LEU A 3 3.241 -2.568 -4.015 1.00 35.44 H new ATOM 48 N PRO A 4 6.348 1.162 -6.122 1.00 34.04 N ATOM 49 CA PRO A 4 6.748 1.320 -7.523 1.00 12.41 C ATOM 50 C PRO A 4 6.614 0.024 -8.314 1.00 60.31 C ATOM 51 O PRO A 4 6.660 -1.068 -7.747 1.00 72.11 O ATOM 52 CB PRO A 4 8.217 1.739 -7.427 1.00 50.21 C ATOM 53 CG PRO A 4 8.683 1.190 -6.123 1.00 41.01 C ATOM 54 CD PRO A 4 7.495 1.244 -5.203 1.00 23.04 C ATOM 0 HA PRO A 4 6.119 2.039 -8.048 1.00 12.41 H new ATOM 0 HB2 PRO A 4 8.798 1.337 -8.256 1.00 50.21 H new ATOM 0 HB3 PRO A 4 8.322 2.823 -7.460 1.00 50.21 H new ATOM 0 HG2 PRO A 4 9.043 0.167 -6.236 1.00 41.01 H new ATOM 0 HG3 PRO A 4 9.511 1.777 -5.726 1.00 41.01 H new ATOM 0 HD2 PRO A 4 7.500 0.418 -4.492 1.00 23.04 H new ATOM 0 HD3 PRO A 4 7.479 2.166 -4.621 1.00 23.04 H new ATOM 62 N ASP A 5 6.449 0.151 -9.626 1.00 42.11 N ATOM 63 CA ASP A 5 6.310 -1.011 -10.496 1.00 24.43 C ATOM 64 C ASP A 5 7.669 -1.460 -11.025 1.00 2.52 C ATOM 65 O ASP A 5 7.995 -2.647 -11.003 1.00 51.24 O ATOM 66 CB ASP A 5 5.374 -0.693 -11.663 1.00 24.13 C ATOM 67 CG ASP A 5 4.407 0.429 -11.340 1.00 31.54 C ATOM 68 OD1 ASP A 5 3.805 0.396 -10.246 1.00 61.22 O ATOM 69 OD2 ASP A 5 4.251 1.339 -12.181 1.00 31.33 O ATOM 0 H ASP A 5 6.408 1.048 -10.111 1.00 42.11 H new ATOM 0 HA ASP A 5 5.882 -1.824 -9.909 1.00 24.43 H new ATOM 0 HB2 ASP A 5 5.966 -0.418 -12.536 1.00 24.13 H new ATOM 0 HB3 ASP A 5 4.812 -1.588 -11.928 1.00 24.13 H new ATOM 74 N CYS A 6 8.458 -0.502 -11.500 1.00 62.05 N ATOM 75 CA CYS A 6 9.781 -0.797 -12.037 1.00 43.10 C ATOM 76 C CYS A 6 10.651 -1.489 -10.991 1.00 14.10 C ATOM 77 O CYS A 6 11.689 -2.067 -11.314 1.00 74.22 O ATOM 78 CB CYS A 6 10.461 0.489 -12.511 1.00 12.31 C ATOM 79 SG CYS A 6 11.751 1.108 -11.383 1.00 72.30 S ATOM 0 H CYS A 6 8.204 0.486 -11.524 1.00 62.05 H new ATOM 0 HA CYS A 6 9.659 -1.470 -12.886 1.00 43.10 H new ATOM 0 HB2 CYS A 6 10.904 0.313 -13.491 1.00 12.31 H new ATOM 0 HB3 CYS A 6 9.703 1.262 -12.638 1.00 12.31 H new ATOM 84 N CYS A 7 10.219 -1.426 -9.736 1.00 3.43 N ATOM 85 CA CYS A 7 10.957 -2.045 -8.641 1.00 54.01 C ATOM 86 C CYS A 7 10.601 -3.523 -8.514 1.00 21.52 C ATOM 87 O CYS A 7 11.402 -4.326 -8.035 1.00 23.12 O ATOM 88 CB CYS A 7 10.660 -1.323 -7.325 1.00 52.35 C ATOM 89 SG CYS A 7 11.945 -1.539 -6.052 1.00 52.54 S ATOM 0 H CYS A 7 9.361 -0.952 -9.452 1.00 3.43 H new ATOM 0 HA CYS A 7 12.021 -1.962 -8.860 1.00 54.01 H new ATOM 0 HB2 CYS A 7 10.538 -0.259 -7.526 1.00 52.35 H new ATOM 0 HB3 CYS A 7 9.710 -1.684 -6.932 1.00 52.35 H new ATOM 94 N ARG A 8 9.395 -3.876 -8.946 1.00 53.43 N ATOM 95 CA ARG A 8 8.932 -5.257 -8.880 1.00 44.30 C ATOM 96 C ARG A 8 9.504 -6.077 -10.032 1.00 62.34 C ATOM 97 O ARG A 8 9.778 -7.268 -9.882 1.00 44.54 O ATOM 98 CB ARG A 8 7.404 -5.307 -8.913 1.00 72.40 C ATOM 99 CG ARG A 8 6.847 -6.686 -9.230 1.00 52.42 C ATOM 100 CD ARG A 8 5.349 -6.753 -8.976 1.00 21.11 C ATOM 101 NE ARG A 8 4.632 -7.368 -10.090 1.00 0.03 N ATOM 102 CZ ARG A 8 3.450 -7.961 -9.965 1.00 21.21 C ATOM 103 NH1 ARG A 8 2.855 -8.019 -8.781 1.00 63.04 N ATOM 104 NH2 ARG A 8 2.860 -8.498 -11.026 1.00 3.24 N ATOM 0 H ARG A 8 8.720 -3.224 -9.346 1.00 53.43 H new ATOM 0 HA ARG A 8 9.282 -5.687 -7.942 1.00 44.30 H new ATOM 0 HB2 ARG A 8 7.017 -4.981 -7.947 1.00 72.40 H new ATOM 0 HB3 ARG A 8 7.042 -4.598 -9.657 1.00 72.40 H new ATOM 0 HG2 ARG A 8 7.052 -6.932 -10.272 1.00 52.42 H new ATOM 0 HG3 ARG A 8 7.354 -7.434 -8.620 1.00 52.42 H new ATOM 0 HD2 ARG A 8 5.161 -7.322 -8.066 1.00 21.11 H new ATOM 0 HD3 ARG A 8 4.964 -5.747 -8.809 1.00 21.11 H new ATOM 0 HE ARG A 8 5.062 -7.341 -11.014 1.00 0.03 H new ATOM 0 HH11 ARG A 8 3.305 -7.608 -7.963 1.00 63.04 H new ATOM 0 HH12 ARG A 8 1.947 -8.475 -8.688 1.00 63.04 H new ATOM 0 HH21 ARG A 8 3.314 -8.455 -11.938 1.00 3.24 H new ATOM 0 HH22 ARG A 8 1.952 -8.953 -10.929 1.00 3.24 H new ATOM 118 N GLN A 9 9.680 -5.432 -11.181 1.00 63.21 N ATOM 119 CA GLN A 9 10.218 -6.103 -12.359 1.00 21.13 C ATOM 120 C GLN A 9 11.717 -5.854 -12.490 1.00 70.01 C ATOM 121 O GLN A 9 12.382 -6.441 -13.344 1.00 43.51 O ATOM 122 CB GLN A 9 9.497 -5.623 -13.619 1.00 52.22 C ATOM 123 CG GLN A 9 7.995 -5.854 -13.586 1.00 13.30 C ATOM 124 CD GLN A 9 7.627 -7.225 -13.056 1.00 34.35 C ATOM 125 OE1 GLN A 9 6.471 -7.320 -12.409 1.00 0.11 O flip ATOM 126 NE2 GLN A 9 8.373 -8.190 -13.225 1.00 12.43 N flip ATOM 0 H GLN A 9 9.458 -4.446 -11.321 1.00 63.21 H new ATOM 0 HA GLN A 9 10.055 -7.174 -12.242 1.00 21.13 H new ATOM 0 HB2 GLN A 9 9.690 -4.559 -13.755 1.00 52.22 H new ATOM 0 HB3 GLN A 9 9.916 -6.136 -14.485 1.00 52.22 H new ATOM 0 HG2 GLN A 9 7.527 -5.091 -12.964 1.00 13.30 H new ATOM 0 HG3 GLN A 9 7.591 -5.737 -14.592 1.00 13.30 H new ATOM 0 HE21 GLN A 9 9.252 -8.073 -13.728 1.00 12.43 H new ATOM 0 HE22 GLN A 9 8.111 -9.107 -12.862 1.00 12.43 H new ATOM 135 N LYS A 10 12.243 -4.980 -11.639 1.00 3.00 N ATOM 136 CA LYS A 10 13.664 -4.653 -11.658 1.00 41.13 C ATOM 137 C LYS A 10 14.070 -4.069 -13.008 1.00 14.22 C ATOM 138 O LYS A 10 15.106 -4.429 -13.566 1.00 63.33 O ATOM 139 CB LYS A 10 14.500 -5.899 -11.358 1.00 74.54 C ATOM 140 CG LYS A 10 13.848 -6.843 -10.362 1.00 61.24 C ATOM 141 CD LYS A 10 14.744 -8.030 -10.051 1.00 21.14 C ATOM 142 CE LYS A 10 13.936 -9.307 -9.874 1.00 4.24 C ATOM 143 NZ LYS A 10 13.078 -9.256 -8.658 1.00 25.35 N ATOM 0 H LYS A 10 11.706 -4.485 -10.927 1.00 3.00 H new ATOM 0 HA LYS A 10 13.849 -3.905 -10.887 1.00 41.13 H new ATOM 0 HB2 LYS A 10 14.683 -6.436 -12.289 1.00 74.54 H new ATOM 0 HB3 LYS A 10 15.471 -5.590 -10.971 1.00 74.54 H new ATOM 0 HG2 LYS A 10 13.624 -6.304 -9.441 1.00 61.24 H new ATOM 0 HG3 LYS A 10 12.899 -7.198 -10.763 1.00 61.24 H new ATOM 0 HD2 LYS A 10 15.466 -8.164 -10.857 1.00 21.14 H new ATOM 0 HD3 LYS A 10 15.313 -7.830 -9.143 1.00 21.14 H new ATOM 0 HE2 LYS A 10 13.311 -9.466 -10.753 1.00 4.24 H new ATOM 0 HE3 LYS A 10 14.613 -10.159 -9.805 1.00 4.24 H new ATOM 0 HZ1 LYS A 10 12.544 -10.144 -8.573 1.00 25.35 H new ATOM 0 HZ2 LYS A 10 13.676 -9.129 -7.816 1.00 25.35 H new ATOM 0 HZ3 LYS A 10 12.415 -8.459 -8.734 1.00 25.35 H new ATOM 157 N THR A 11 13.246 -3.163 -13.527 1.00 64.22 N ATOM 158 CA THR A 11 13.520 -2.529 -14.811 1.00 14.14 C ATOM 159 C THR A 11 14.131 -1.145 -14.621 1.00 73.31 C ATOM 160 O THR A 11 14.625 -0.538 -15.571 1.00 65.45 O ATOM 161 CB THR A 11 12.239 -2.401 -15.658 1.00 4.44 C ATOM 162 OG1 THR A 11 11.753 -1.055 -15.610 1.00 1.44 O ATOM 163 CG2 THR A 11 11.163 -3.352 -15.158 1.00 73.34 C ATOM 0 H THR A 11 12.384 -2.852 -13.078 1.00 64.22 H new ATOM 0 HA THR A 11 14.231 -3.168 -15.335 1.00 14.14 H new ATOM 0 HB THR A 11 12.483 -2.662 -16.688 1.00 4.44 H new ATOM 0 HG1 THR A 11 10.940 -0.981 -16.152 1.00 1.44 H new ATOM 0 HG21 THR A 11 10.268 -3.244 -15.771 1.00 73.34 H new ATOM 0 HG22 THR A 11 11.525 -4.378 -15.223 1.00 73.34 H new ATOM 0 HG23 THR A 11 10.923 -3.117 -14.121 1.00 73.34 H new ATOM 171 N CYS A 12 14.094 -0.651 -13.388 1.00 60.21 N ATOM 172 CA CYS A 12 14.645 0.661 -13.073 1.00 55.41 C ATOM 173 C CYS A 12 14.717 0.873 -11.564 1.00 13.04 C ATOM 174 O CYS A 12 14.258 0.036 -10.786 1.00 54.14 O ATOM 175 CB CYS A 12 13.795 1.761 -13.713 1.00 72.03 C ATOM 176 SG CYS A 12 12.606 2.540 -12.574 1.00 75.31 S ATOM 0 H CYS A 12 13.688 -1.140 -12.590 1.00 60.21 H new ATOM 0 HA CYS A 12 15.656 0.709 -13.478 1.00 55.41 H new ATOM 0 HB2 CYS A 12 14.456 2.530 -14.113 1.00 72.03 H new ATOM 0 HB3 CYS A 12 13.250 1.339 -14.557 1.00 72.03 H new ATOM 181 N SER A 13 15.296 1.998 -11.156 1.00 60.13 N ATOM 182 CA SER A 13 15.432 2.319 -9.740 1.00 72.53 C ATOM 183 C SER A 13 14.075 2.646 -9.125 1.00 34.31 C ATOM 184 O SER A 13 13.181 3.158 -9.800 1.00 31.24 O ATOM 185 CB SER A 13 16.388 3.498 -9.552 1.00 55.32 C ATOM 186 OG SER A 13 16.972 3.480 -8.261 1.00 50.44 O ATOM 0 H SER A 13 15.679 2.703 -11.786 1.00 60.13 H new ATOM 0 HA SER A 13 15.841 1.445 -9.232 1.00 72.53 H new ATOM 0 HB2 SER A 13 17.171 3.460 -10.309 1.00 55.32 H new ATOM 0 HB3 SER A 13 15.849 4.434 -9.698 1.00 55.32 H new ATOM 0 HG SER A 13 17.790 4.020 -8.264 1.00 50.44 H new ATOM 192 N CYS A 14 13.928 2.346 -7.839 1.00 13.03 N ATOM 193 CA CYS A 14 12.681 2.607 -7.130 1.00 33.32 C ATOM 194 C CYS A 14 12.788 3.876 -6.289 1.00 71.31 C ATOM 195 O CYS A 14 12.033 4.066 -5.335 1.00 41.34 O ATOM 196 CB CYS A 14 12.320 1.419 -6.236 1.00 72.40 C ATOM 197 SG CYS A 14 13.276 -0.092 -6.586 1.00 33.33 S ATOM 0 H CYS A 14 14.658 1.922 -7.266 1.00 13.03 H new ATOM 0 HA CYS A 14 11.894 2.748 -7.871 1.00 33.32 H new ATOM 0 HB2 CYS A 14 12.475 1.701 -5.195 1.00 72.40 H new ATOM 0 HB3 CYS A 14 11.259 1.200 -6.352 1.00 72.40 H new ATOM 202 N ARG A 15 13.731 4.740 -6.650 1.00 54.12 N ATOM 203 CA ARG A 15 13.937 5.990 -5.929 1.00 45.22 C ATOM 204 C ARG A 15 13.415 7.176 -6.735 1.00 70.33 C ATOM 205 O ARG A 15 13.140 8.242 -6.184 1.00 42.51 O ATOM 206 CB ARG A 15 15.423 6.185 -5.620 1.00 11.34 C ATOM 207 CG ARG A 15 16.242 6.631 -6.820 1.00 13.21 C ATOM 208 CD ARG A 15 17.108 7.836 -6.487 1.00 52.00 C ATOM 209 NE ARG A 15 17.786 8.365 -7.667 1.00 43.21 N ATOM 210 CZ ARG A 15 18.558 9.446 -7.648 1.00 43.00 C ATOM 211 NH1 ARG A 15 18.749 10.109 -6.516 1.00 20.44 N ATOM 212 NH2 ARG A 15 19.142 9.866 -8.763 1.00 72.34 N ATOM 0 H ARG A 15 14.364 4.597 -7.437 1.00 54.12 H new ATOM 0 HA ARG A 15 13.381 5.936 -4.993 1.00 45.22 H new ATOM 0 HB2 ARG A 15 15.526 6.924 -4.826 1.00 11.34 H new ATOM 0 HB3 ARG A 15 15.832 5.249 -5.239 1.00 11.34 H new ATOM 0 HG2 ARG A 15 16.874 5.809 -7.156 1.00 13.21 H new ATOM 0 HG3 ARG A 15 15.575 6.878 -7.646 1.00 13.21 H new ATOM 0 HD2 ARG A 15 16.489 8.616 -6.044 1.00 52.00 H new ATOM 0 HD3 ARG A 15 17.849 7.554 -5.739 1.00 52.00 H new ATOM 0 HE ARG A 15 17.660 7.878 -8.554 1.00 43.21 H new ATOM 0 HH11 ARG A 15 18.303 9.789 -5.656 1.00 20.44 H new ATOM 0 HH12 ARG A 15 19.342 10.939 -6.505 1.00 20.44 H new ATOM 0 HH21 ARG A 15 18.998 9.359 -9.636 1.00 72.34 H new ATOM 0 HH22 ARG A 15 19.734 10.696 -8.747 1.00 72.34 H new ATOM 226 N LEU A 16 13.281 6.982 -8.043 1.00 14.13 N ATOM 227 CA LEU A 16 12.791 8.035 -8.926 1.00 4.22 C ATOM 228 C LEU A 16 11.288 8.232 -8.758 1.00 61.44 C ATOM 229 O LEU A 16 10.782 9.349 -8.863 1.00 3.34 O ATOM 230 CB LEU A 16 13.114 7.697 -10.382 1.00 41.34 C ATOM 231 CG LEU A 16 13.304 6.214 -10.701 1.00 72.11 C ATOM 232 CD1 LEU A 16 12.077 5.417 -10.285 1.00 51.41 C ATOM 233 CD2 LEU A 16 13.591 6.019 -12.183 1.00 2.23 C ATOM 0 H LEU A 16 13.505 6.106 -8.515 1.00 14.13 H new ATOM 0 HA LEU A 16 13.292 8.965 -8.656 1.00 4.22 H new ATOM 0 HB2 LEU A 16 12.311 8.083 -11.010 1.00 41.34 H new ATOM 0 HB3 LEU A 16 14.023 8.228 -10.664 1.00 41.34 H new ATOM 0 HG LEU A 16 14.160 5.847 -10.134 1.00 72.11 H new ATOM 0 HD11 LEU A 16 12.230 4.364 -10.520 1.00 51.41 H new ATOM 0 HD12 LEU A 16 11.916 5.530 -9.213 1.00 51.41 H new ATOM 0 HD13 LEU A 16 11.204 5.785 -10.824 1.00 51.41 H new ATOM 0 HD21 LEU A 16 13.723 4.957 -12.391 1.00 2.23 H new ATOM 0 HD22 LEU A 16 12.756 6.402 -12.769 1.00 2.23 H new ATOM 0 HD23 LEU A 16 14.500 6.558 -12.452 1.00 2.23 H new ATOM 245 N TYR A 17 10.580 7.139 -8.496 1.00 73.15 N ATOM 246 CA TYR A 17 9.134 7.191 -8.315 1.00 31.35 C ATOM 247 C TYR A 17 8.769 8.010 -7.080 1.00 62.03 C ATOM 248 O TYR A 17 7.773 8.732 -7.074 1.00 42.53 O ATOM 249 CB TYR A 17 8.564 5.777 -8.189 1.00 33.02 C ATOM 250 CG TYR A 17 8.464 5.289 -6.761 1.00 52.11 C ATOM 251 CD1 TYR A 17 9.595 5.189 -5.960 1.00 12.10 C ATOM 252 CD2 TYR A 17 7.239 4.927 -6.214 1.00 3.23 C ATOM 253 CE1 TYR A 17 9.509 4.743 -4.655 1.00 54.22 C ATOM 254 CE2 TYR A 17 7.144 4.482 -4.910 1.00 35.24 C ATOM 255 CZ TYR A 17 8.281 4.391 -4.135 1.00 11.35 C ATOM 256 OH TYR A 17 8.190 3.947 -2.835 1.00 72.44 O ATOM 0 H TYR A 17 10.984 6.207 -8.404 1.00 73.15 H new ATOM 0 HA TYR A 17 8.701 7.674 -9.191 1.00 31.35 H new ATOM 0 HB2 TYR A 17 7.573 5.752 -8.643 1.00 33.02 H new ATOM 0 HB3 TYR A 17 9.192 5.089 -8.756 1.00 33.02 H new ATOM 0 HD1 TYR A 17 10.558 5.465 -6.364 1.00 12.10 H new ATOM 0 HD2 TYR A 17 6.347 4.995 -6.818 1.00 3.23 H new ATOM 0 HE1 TYR A 17 10.398 4.670 -4.046 1.00 54.22 H new ATOM 0 HE2 TYR A 17 6.184 4.207 -4.499 1.00 35.24 H new ATOM 0 HH TYR A 17 7.255 3.742 -2.624 1.00 72.44 H new ATOM 266 N GLU A 18 9.584 7.891 -6.037 1.00 45.20 N ATOM 267 CA GLU A 18 9.348 8.620 -4.797 1.00 10.44 C ATOM 268 C GLU A 18 9.350 10.127 -5.042 1.00 74.51 C ATOM 269 O GLU A 18 8.624 10.875 -4.385 1.00 64.05 O ATOM 270 CB GLU A 18 10.411 8.261 -3.757 1.00 25.11 C ATOM 271 CG GLU A 18 10.048 7.056 -2.905 1.00 55.33 C ATOM 272 CD GLU A 18 9.833 7.416 -1.448 1.00 34.31 C ATOM 273 OE1 GLU A 18 10.826 7.747 -0.767 1.00 34.45 O ATOM 274 OE2 GLU A 18 8.672 7.366 -0.989 1.00 5.02 O ATOM 0 H GLU A 18 10.413 7.297 -6.026 1.00 45.20 H new ATOM 0 HA GLU A 18 8.367 8.332 -4.418 1.00 10.44 H new ATOM 0 HB2 GLU A 18 11.354 8.064 -4.267 1.00 25.11 H new ATOM 0 HB3 GLU A 18 10.574 9.120 -3.106 1.00 25.11 H new ATOM 0 HG2 GLU A 18 9.142 6.596 -3.299 1.00 55.33 H new ATOM 0 HG3 GLU A 18 10.841 6.312 -2.978 1.00 55.33 H new ATOM 360 N ASN A 25 2.096 13.662 -4.904 1.00 55.13 N ATOM 361 CA ASN A 25 1.075 13.024 -4.081 1.00 72.21 C ATOM 362 C ASN A 25 0.767 13.866 -2.847 1.00 34.33 C ATOM 363 O ASN A 25 -0.387 13.977 -2.430 1.00 21.11 O ATOM 364 CB ASN A 25 1.532 11.626 -3.658 1.00 12.20 C ATOM 365 CG ASN A 25 0.367 10.706 -3.349 1.00 73.11 C ATOM 366 OD1 ASN A 25 0.089 10.406 -2.188 1.00 11.33 O ATOM 367 ND2 ASN A 25 -0.321 10.252 -4.391 1.00 10.35 N ATOM 0 HA ASN A 25 0.166 12.937 -4.676 1.00 72.21 H new ATOM 0 HB2 ASN A 25 2.136 11.188 -4.453 1.00 12.20 H new ATOM 0 HB3 ASN A 25 2.171 11.706 -2.779 1.00 12.20 H new ATOM 0 HD21 ASN A 25 -1.115 9.629 -4.245 1.00 10.35 H new ATOM 0 HD22 ASN A 25 -0.055 10.527 -5.337 1.00 10.35 H new ATOM 374 N HIS A 26 1.806 14.458 -2.266 1.00 73.51 N ATOM 375 CA HIS A 26 1.646 15.291 -1.080 1.00 22.13 C ATOM 376 C HIS A 26 0.781 16.510 -1.384 1.00 51.15 C ATOM 377 O HIS A 26 0.097 17.033 -0.505 1.00 72.14 O ATOM 378 CB HIS A 26 3.012 15.738 -0.557 1.00 72.03 C ATOM 379 CG HIS A 26 3.589 14.818 0.474 1.00 63.45 C ATOM 380 ND1 HIS A 26 3.875 15.216 1.762 1.00 30.25 N ATOM 381 CD2 HIS A 26 3.933 13.511 0.400 1.00 21.52 C ATOM 382 CE1 HIS A 26 4.371 14.194 2.437 1.00 61.12 C ATOM 383 NE2 HIS A 26 4.416 13.147 1.633 1.00 24.21 N ATOM 0 H HIS A 26 2.767 14.376 -2.597 1.00 73.51 H new ATOM 0 HA HIS A 26 1.148 14.697 -0.314 1.00 22.13 H new ATOM 0 HB2 HIS A 26 3.706 15.813 -1.394 1.00 72.03 H new ATOM 0 HB3 HIS A 26 2.919 16.737 -0.130 1.00 72.03 H new ATOM 0 HD2 HIS A 26 3.844 12.873 -0.467 1.00 21.52 H new ATOM 0 HE1 HIS A 26 4.686 14.212 3.470 1.00 61.12 H new ATOM 0 HE2 HIS A 26 4.755 12.219 1.887 1.00 24.21 H new ATOM 391 N ALA A 27 0.817 16.958 -2.635 1.00 63.33 N ATOM 392 CA ALA A 27 0.036 18.114 -3.056 1.00 11.02 C ATOM 393 C ALA A 27 -1.449 17.904 -2.777 1.00 44.14 C ATOM 394 O ALA A 27 -2.161 18.841 -2.417 1.00 62.24 O ATOM 395 CB ALA A 27 0.263 18.395 -4.534 1.00 0.42 C ATOM 0 H ALA A 27 1.379 16.537 -3.375 1.00 63.33 H new ATOM 0 HA ALA A 27 0.369 18.976 -2.479 1.00 11.02 H new ATOM 0 HB1 ALA A 27 -0.327 19.261 -4.834 1.00 0.42 H new ATOM 0 HB2 ALA A 27 1.320 18.598 -4.708 1.00 0.42 H new ATOM 0 HB3 ALA A 27 -0.041 17.528 -5.120 1.00 0.42 H new ATOM 401 N ALA A 28 -1.909 16.669 -2.947 1.00 61.13 N ATOM 402 CA ALA A 28 -3.309 16.336 -2.713 1.00 5.31 C ATOM 403 C ALA A 28 -3.557 16.010 -1.244 1.00 63.42 C ATOM 404 O ALA A 28 -4.641 16.257 -0.718 1.00 4.34 O ATOM 405 CB ALA A 28 -3.728 15.169 -3.594 1.00 31.45 C ATOM 0 H ALA A 28 -1.333 15.882 -3.246 1.00 61.13 H new ATOM 0 HA ALA A 28 -3.913 17.206 -2.971 1.00 5.31 H new ATOM 0 HB1 ALA A 28 -4.775 14.931 -3.409 1.00 31.45 H new ATOM 0 HB2 ALA A 28 -3.597 15.439 -4.642 1.00 31.45 H new ATOM 0 HB3 ALA A 28 -3.112 14.300 -3.363 1.00 31.45 H new ATOM 411 N GLY A 29 -2.544 15.451 -0.588 1.00 33.14 N ATOM 412 CA GLY A 29 -2.674 15.099 0.814 1.00 23.33 C ATOM 413 C GLY A 29 -2.842 16.314 1.704 1.00 4.04 C ATOM 414 O GLY A 29 -3.571 16.269 2.696 1.00 45.42 O ATOM 0 H GLY A 29 -1.637 15.236 -1.002 1.00 33.14 H new ATOM 0 HA2 GLY A 29 -3.531 14.438 0.941 1.00 23.33 H new ATOM 0 HA3 GLY A 29 -1.792 14.541 1.129 1.00 23.33 H new ATOM 418 N ILE A 30 -2.165 17.402 1.352 1.00 63.32 N ATOM 419 CA ILE A 30 -2.242 18.634 2.127 1.00 73.24 C ATOM 420 C ILE A 30 -3.376 19.525 1.630 1.00 44.10 C ATOM 421 O ILE A 30 -4.079 20.154 2.422 1.00 24.23 O ATOM 422 CB ILE A 30 -0.920 19.422 2.065 1.00 33.55 C ATOM 423 CG1 ILE A 30 0.241 18.549 2.545 1.00 24.21 C ATOM 424 CG2 ILE A 30 -1.019 20.688 2.903 1.00 52.04 C ATOM 425 CD1 ILE A 30 0.366 18.483 4.051 1.00 0.01 C ATOM 0 H ILE A 30 -1.557 17.455 0.535 1.00 63.32 H new ATOM 0 HA ILE A 30 -2.435 18.346 3.160 1.00 73.24 H new ATOM 0 HB ILE A 30 -0.732 19.708 1.030 1.00 33.55 H new ATOM 0 HG12 ILE A 30 0.111 17.540 2.155 1.00 24.21 H new ATOM 0 HG13 ILE A 30 1.171 18.935 2.128 1.00 24.21 H new ATOM 0 HG21 ILE A 30 -0.077 21.234 2.849 1.00 52.04 H new ATOM 0 HG22 ILE A 30 -1.825 21.315 2.521 1.00 52.04 H new ATOM 0 HG23 ILE A 30 -1.226 20.423 3.940 1.00 52.04 H new ATOM 0 HD11 ILE A 30 1.210 17.847 4.319 1.00 0.01 H new ATOM 0 HD12 ILE A 30 0.527 19.486 4.447 1.00 0.01 H new ATOM 0 HD13 ILE A 30 -0.549 18.069 4.474 1.00 0.01 H new ATOM 437 N LEU A 31 -3.549 19.574 0.314 1.00 60.22 N ATOM 438 CA LEU A 31 -4.599 20.387 -0.290 1.00 20.20 C ATOM 439 C LEU A 31 -5.964 20.032 0.291 1.00 51.22 C ATOM 440 O LEU A 31 -6.814 20.902 0.485 1.00 1.21 O ATOM 441 CB LEU A 31 -4.612 20.194 -1.807 1.00 62.43 C ATOM 442 CG LEU A 31 -3.717 21.137 -2.612 1.00 13.53 C ATOM 443 CD1 LEU A 31 -2.445 21.453 -1.841 1.00 1.20 C ATOM 444 CD2 LEU A 31 -3.385 20.531 -3.967 1.00 53.45 C ATOM 0 H LEU A 31 -2.976 19.060 -0.355 1.00 60.22 H new ATOM 0 HA LEU A 31 -4.389 21.433 -0.065 1.00 20.20 H new ATOM 0 HB2 LEU A 31 -4.314 19.168 -2.025 1.00 62.43 H new ATOM 0 HB3 LEU A 31 -5.637 20.310 -2.159 1.00 62.43 H new ATOM 0 HG LEU A 31 -4.259 22.068 -2.777 1.00 13.53 H new ATOM 0 HD11 LEU A 31 -1.820 22.125 -2.429 1.00 1.20 H new ATOM 0 HD12 LEU A 31 -2.702 21.931 -0.896 1.00 1.20 H new ATOM 0 HD13 LEU A 31 -1.900 20.530 -1.645 1.00 1.20 H new ATOM 0 HD21 LEU A 31 -2.747 21.216 -4.526 1.00 53.45 H new ATOM 0 HD22 LEU A 31 -2.863 19.585 -3.824 1.00 53.45 H new ATOM 0 HD23 LEU A 31 -4.306 20.357 -4.523 1.00 53.45 H new ATOM 456 N THR A 32 -6.168 18.748 0.569 1.00 40.23 N ATOM 457 CA THR A 32 -7.429 18.278 1.128 1.00 2.14 C ATOM 458 C THR A 32 -7.354 18.182 2.648 1.00 51.31 C ATOM 459 O THR A 32 -8.332 18.454 3.346 1.00 22.33 O ATOM 460 CB THR A 32 -7.819 16.902 0.557 1.00 23.22 C ATOM 461 OG1 THR A 32 -9.046 16.457 1.146 1.00 70.14 O ATOM 462 CG2 THR A 32 -6.725 15.878 0.819 1.00 64.33 C ATOM 0 H THR A 32 -5.475 18.015 0.416 1.00 40.23 H new ATOM 0 HA THR A 32 -8.190 19.007 0.849 1.00 2.14 H new ATOM 0 HB THR A 32 -7.949 17.004 -0.520 1.00 23.22 H new ATOM 0 HG1 THR A 32 -9.288 15.582 0.777 1.00 70.14 H new ATOM 0 HG21 THR A 32 -7.023 14.914 0.407 1.00 64.33 H new ATOM 0 HG22 THR A 32 -5.799 16.205 0.345 1.00 64.33 H new ATOM 0 HG23 THR A 32 -6.568 15.780 1.893 1.00 64.33 H new ATOM 470 N LEU A 33 -6.189 17.796 3.155 1.00 63.31 N ATOM 471 CA LEU A 33 -5.986 17.665 4.594 1.00 61.23 C ATOM 472 C LEU A 33 -6.701 16.431 5.134 1.00 30.24 C ATOM 473 O LEU A 33 -7.081 16.379 6.303 1.00 53.22 O ATOM 474 CB LEU A 33 -6.488 18.917 5.315 1.00 33.53 C ATOM 475 CG LEU A 33 -5.478 19.619 6.224 1.00 71.44 C ATOM 476 CD1 LEU A 33 -4.797 18.615 7.141 1.00 74.30 C ATOM 477 CD2 LEU A 33 -4.447 20.370 5.394 1.00 53.20 C ATOM 0 H LEU A 33 -5.370 17.568 2.591 1.00 63.31 H new ATOM 0 HA LEU A 33 -4.918 17.552 4.777 1.00 61.23 H new ATOM 0 HB2 LEU A 33 -6.830 19.631 4.566 1.00 33.53 H new ATOM 0 HB3 LEU A 33 -7.357 18.643 5.914 1.00 33.53 H new ATOM 0 HG LEU A 33 -6.013 20.340 6.842 1.00 71.44 H new ATOM 0 HD11 LEU A 33 -4.082 19.133 7.780 1.00 74.30 H new ATOM 0 HD12 LEU A 33 -5.546 18.121 7.760 1.00 74.30 H new ATOM 0 HD13 LEU A 33 -4.274 17.870 6.541 1.00 74.30 H new ATOM 0 HD21 LEU A 33 -3.736 20.864 6.057 1.00 53.20 H new ATOM 0 HD22 LEU A 33 -3.916 19.668 4.751 1.00 53.20 H new ATOM 0 HD23 LEU A 33 -4.949 21.117 4.779 1.00 53.20 H new