USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 159:sc= 0.924 (180deg=0.74) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 30:sc= 0 USER MOD Single : A 6 THR OG1 : rot 43:sc= 0.0673 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.165 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.609) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.685 19.449 -10.793 1.00 0.00 N ATOM 2 CA SER A 1 21.995 18.525 -9.676 1.00 0.00 C ATOM 3 C SER A 1 23.405 17.866 -9.715 1.00 0.00 C ATOM 4 O SER A 1 24.062 17.879 -8.668 1.00 0.00 O ATOM 5 CB SER A 1 20.850 17.508 -9.511 1.00 0.00 C ATOM 6 OG SER A 1 19.629 18.172 -9.211 1.00 0.00 O ATOM 0 H1 SER A 1 20.654 19.552 -10.882 1.00 0.00 H new ATOM 0 H2 SER A 1 22.111 20.379 -10.603 1.00 0.00 H new ATOM 0 H3 SER A 1 22.072 19.065 -11.679 1.00 0.00 H new ATOM 0 HA SER A 1 22.058 19.140 -8.778 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.738 16.926 -10.426 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.093 16.805 -8.714 1.00 0.00 H new ATOM 0 HG SER A 1 18.913 17.511 -9.111 1.00 0.00 H new ATOM 14 N LYS A 2 23.857 17.296 -10.861 1.00 0.00 N ATOM 15 CA LYS A 2 25.169 16.630 -11.026 1.00 0.00 C ATOM 16 C LYS A 2 25.773 17.241 -12.330 1.00 0.00 C ATOM 17 O LYS A 2 25.501 16.764 -13.440 1.00 0.00 O ATOM 18 CB LYS A 2 24.906 15.089 -11.047 1.00 0.00 C ATOM 19 CG LYS A 2 26.114 14.121 -11.149 1.00 0.00 C ATOM 20 CD LYS A 2 26.981 13.841 -9.890 1.00 0.00 C ATOM 21 CE LYS A 2 26.432 12.806 -8.887 1.00 0.00 C ATOM 22 NZ LYS A 2 27.357 12.638 -7.755 1.00 0.00 N ATOM 0 H LYS A 2 23.302 17.288 -11.717 1.00 0.00 H new ATOM 0 HA LYS A 2 25.893 16.787 -10.227 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.358 14.836 -10.139 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.245 14.880 -11.888 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.735 13.163 -11.504 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.777 14.508 -11.923 1.00 0.00 H new ATOM 0 HD2 LYS A 2 27.964 13.506 -10.221 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.127 14.783 -9.361 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.457 13.128 -8.522 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.285 11.849 -9.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.970 11.937 -7.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.279 12.309 -8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.477 13.548 -7.267 1.00 0.00 H new ATOM 36 N TYR A 3 26.572 18.313 -12.152 1.00 0.00 N ATOM 37 CA TYR A 3 27.190 19.095 -13.263 1.00 0.00 C ATOM 38 C TYR A 3 28.511 18.433 -13.787 1.00 0.00 C ATOM 39 O TYR A 3 29.231 17.796 -13.009 1.00 0.00 O ATOM 40 CB TYR A 3 27.335 20.589 -12.804 1.00 0.00 C ATOM 41 CG TYR A 3 28.454 20.912 -11.784 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.763 21.089 -12.217 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.188 20.923 -10.425 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.784 21.248 -11.307 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.216 21.076 -9.518 1.00 0.00 C ATOM 46 CZ TYR A 3 30.514 21.243 -9.955 1.00 0.00 C ATOM 47 OH TYR A 3 31.529 21.406 -9.049 1.00 0.00 O ATOM 0 H TYR A 3 26.814 18.670 -11.228 1.00 0.00 H new ATOM 0 HA TYR A 3 26.541 19.088 -14.139 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.500 21.200 -13.691 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.384 20.903 -12.373 1.00 0.00 H new ATOM 0 HD1 TYR A 3 29.981 21.102 -13.275 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.173 20.811 -10.074 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.799 21.377 -11.653 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.003 21.065 -8.459 1.00 0.00 H new ATOM 0 HH TYR A 3 31.164 21.378 -8.140 1.00 0.00 H new ATOM 57 N GLU A 4 28.827 18.654 -15.085 1.00 0.00 N ATOM 58 CA GLU A 4 30.130 18.296 -15.705 1.00 0.00 C ATOM 59 C GLU A 4 30.548 19.568 -16.496 1.00 0.00 C ATOM 60 O GLU A 4 29.870 19.915 -17.472 1.00 0.00 O ATOM 61 CB GLU A 4 29.936 17.018 -16.578 1.00 0.00 C ATOM 62 CG GLU A 4 31.177 16.373 -17.242 1.00 0.00 C ATOM 63 CD GLU A 4 31.629 17.083 -18.518 1.00 0.00 C ATOM 64 OE1 GLU A 4 32.221 18.161 -18.519 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.294 16.380 -19.646 1.00 0.00 O ATOM 0 H GLU A 4 28.179 19.091 -15.740 1.00 0.00 H new ATOM 0 HA GLU A 4 30.921 18.037 -15.001 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.465 16.260 -15.953 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.228 17.263 -17.370 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.000 16.370 -16.527 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.953 15.332 -17.476 1.00 0.00 H new ATOM 73 N TYR A 5 31.657 20.230 -16.080 1.00 0.00 N ATOM 74 CA TYR A 5 32.242 21.378 -16.836 1.00 0.00 C ATOM 75 C TYR A 5 33.769 21.258 -16.992 1.00 0.00 C ATOM 76 O TYR A 5 34.442 21.084 -15.979 1.00 0.00 O ATOM 77 CB TYR A 5 31.866 22.749 -16.231 1.00 0.00 C ATOM 78 CG TYR A 5 32.298 23.215 -14.818 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.623 23.559 -14.569 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.344 23.515 -13.852 1.00 0.00 C ATOM 81 CE1 TYR A 5 33.986 24.158 -13.379 1.00 0.00 C ATOM 82 CE2 TYR A 5 31.711 24.126 -12.670 1.00 0.00 C ATOM 83 CZ TYR A 5 33.030 24.442 -12.429 1.00 0.00 C ATOM 84 OH TYR A 5 33.388 25.046 -11.252 1.00 0.00 O ATOM 0 H TYR A 5 32.166 19.993 -15.229 1.00 0.00 H new ATOM 0 HA TYR A 5 31.797 21.327 -17.830 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.236 23.502 -16.927 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.778 22.804 -16.251 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.377 23.355 -15.315 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.307 23.268 -14.028 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.021 24.404 -13.193 1.00 0.00 H new ATOM 0 HE2 TYR A 5 30.960 24.358 -11.930 1.00 0.00 H new ATOM 0 HH TYR A 5 34.170 25.618 -11.402 1.00 0.00 H new ATOM 94 N THR A 6 34.302 21.440 -18.220 1.00 0.00 N ATOM 95 CA THR A 6 35.758 21.443 -18.500 1.00 0.00 C ATOM 96 C THR A 6 36.236 22.917 -18.477 1.00 0.00 C ATOM 97 O THR A 6 35.807 23.724 -19.311 1.00 0.00 O ATOM 98 CB THR A 6 36.081 20.777 -19.878 1.00 0.00 C ATOM 99 OG1 THR A 6 35.186 21.230 -20.889 1.00 0.00 O ATOM 100 CG2 THR A 6 36.117 19.239 -19.903 1.00 0.00 C ATOM 0 H THR A 6 33.731 21.590 -19.052 1.00 0.00 H new ATOM 0 HA THR A 6 36.280 20.858 -17.743 1.00 0.00 H new ATOM 0 HB THR A 6 37.104 21.099 -20.073 1.00 0.00 H new ATOM 0 HG1 THR A 6 35.058 22.198 -20.803 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.350 18.897 -20.911 1.00 0.00 H new ATOM 0 HG22 THR A 6 36.881 18.882 -19.213 1.00 0.00 H new ATOM 0 HG23 THR A 6 35.145 18.847 -19.603 1.00 0.00 H new ATOM 108 N VAL A 7 37.147 23.220 -17.526 1.00 0.00 N ATOM 109 CA VAL A 7 37.923 24.505 -17.497 1.00 0.00 C ATOM 110 C VAL A 7 39.326 24.044 -18.070 1.00 0.00 C ATOM 111 O VAL A 7 39.987 23.358 -17.277 1.00 0.00 O ATOM 112 CB VAL A 7 37.886 25.244 -16.093 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.932 26.384 -15.893 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.486 25.830 -15.727 1.00 0.00 C ATOM 0 H VAL A 7 37.373 22.592 -16.755 1.00 0.00 H new ATOM 0 HA VAL A 7 37.511 25.317 -18.097 1.00 0.00 H new ATOM 0 HB VAL A 7 38.146 24.423 -15.424 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.814 26.816 -14.899 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.938 25.977 -15.994 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.776 27.157 -16.646 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.539 26.319 -14.755 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.187 26.556 -16.483 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.753 25.024 -15.688 1.00 0.00 H new HETATM 124 N DPR A 8 39.826 24.291 -19.350 1.00 0.00 N HETATM 125 CA DPR A 8 41.050 23.625 -19.872 1.00 0.00 C HETATM 126 CB DPR A 8 41.480 24.526 -21.039 1.00 0.00 C HETATM 127 CG DPR A 8 40.184 25.090 -21.600 1.00 0.00 C HETATM 128 CD DPR A 8 39.300 25.255 -20.363 1.00 0.00 C HETATM 129 C DPR A 8 40.781 22.127 -20.227 1.00 0.00 C HETATM 130 O DPR A 8 39.635 21.722 -20.469 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.347 26.041 -22.107 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.734 24.414 -22.327 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.257 25.044 -20.598 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.341 26.277 -19.987 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.142 25.322 -20.699 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.024 23.960 -21.795 1.00 0.00 H new HETATM 0 HA DPR A 8 41.862 23.539 -19.150 1.00 0.00 H new ATOM 138 N SER A 9 41.863 21.342 -20.165 1.00 0.00 N ATOM 139 CA SER A 9 41.785 19.854 -20.158 1.00 0.00 C ATOM 140 C SER A 9 41.496 19.275 -18.719 1.00 0.00 C ATOM 141 O SER A 9 42.146 18.307 -18.291 1.00 0.00 O ATOM 142 CB SER A 9 43.099 19.338 -20.781 1.00 0.00 C ATOM 143 OG SER A 9 43.213 19.732 -22.142 1.00 0.00 O ATOM 0 H SER A 9 42.815 21.704 -20.118 1.00 0.00 H new ATOM 0 HA SER A 9 40.939 19.505 -20.749 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.948 19.723 -20.216 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.136 18.251 -20.710 1.00 0.00 H new ATOM 0 HG SER A 9 44.055 19.393 -22.511 1.00 0.00 H new ATOM 149 N TYR A 10 40.511 19.850 -17.958 1.00 0.00 N ATOM 150 CA TYR A 10 40.283 19.520 -16.526 1.00 0.00 C ATOM 151 C TYR A 10 38.749 19.576 -16.325 1.00 0.00 C ATOM 152 O TYR A 10 38.156 20.649 -16.159 1.00 0.00 O ATOM 153 CB TYR A 10 41.083 20.461 -15.557 1.00 0.00 C ATOM 154 CG TYR A 10 41.765 19.733 -14.379 1.00 0.00 C ATOM 155 CD1 TYR A 10 41.092 19.536 -13.180 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.054 19.224 -14.521 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.694 18.838 -12.152 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.648 18.528 -13.490 1.00 0.00 C ATOM 159 CZ TYR A 10 42.970 18.335 -12.304 1.00 0.00 C ATOM 160 OH TYR A 10 43.559 17.637 -11.283 1.00 0.00 O ATOM 0 H TYR A 10 39.863 20.548 -18.323 1.00 0.00 H new ATOM 0 HA TYR A 10 40.662 18.529 -16.277 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.844 20.990 -16.130 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.403 21.214 -15.158 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.095 19.930 -13.051 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.592 19.376 -15.445 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.163 18.685 -11.224 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.646 18.133 -13.611 1.00 0.00 H new ATOM 0 HH TYR A 10 44.456 17.353 -11.556 1.00 0.00 H new ATOM 170 N THR A 11 38.150 18.373 -16.354 1.00 0.00 N ATOM 171 CA THR A 11 36.682 18.138 -16.250 1.00 0.00 C ATOM 172 C THR A 11 36.320 18.190 -14.732 1.00 0.00 C ATOM 173 O THR A 11 36.717 17.280 -13.993 1.00 0.00 O ATOM 174 CB THR A 11 36.328 16.778 -16.942 1.00 0.00 C ATOM 175 OG1 THR A 11 36.968 16.660 -18.210 1.00 0.00 O ATOM 176 CG2 THR A 11 34.833 16.521 -17.210 1.00 0.00 C ATOM 0 H THR A 11 38.680 17.507 -16.453 1.00 0.00 H new ATOM 0 HA THR A 11 36.092 18.896 -16.765 1.00 0.00 H new ATOM 0 HB THR A 11 36.676 16.050 -16.210 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.730 15.801 -18.618 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.711 15.551 -17.691 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.288 16.529 -16.266 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.441 17.301 -17.862 1.00 0.00 H new ATOM 184 N PHE A 12 35.615 19.262 -14.295 1.00 0.00 N ATOM 185 CA PHE A 12 35.211 19.434 -12.872 1.00 0.00 C ATOM 186 C PHE A 12 33.774 18.860 -12.732 1.00 0.00 C ATOM 187 O PHE A 12 32.778 19.545 -13.007 1.00 0.00 O ATOM 188 CB PHE A 12 35.314 20.920 -12.436 1.00 0.00 C ATOM 189 CG PHE A 12 36.744 21.469 -12.257 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.413 22.056 -13.325 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.379 21.390 -11.023 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.686 22.560 -13.153 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.650 21.899 -10.858 1.00 0.00 C ATOM 194 CZ PHE A 12 39.305 22.484 -11.922 1.00 0.00 C ATOM 0 H PHE A 12 35.313 20.022 -14.905 1.00 0.00 H new ATOM 0 HA PHE A 12 35.882 18.894 -12.204 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.800 21.533 -13.176 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.778 21.041 -11.495 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.935 22.118 -14.292 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.874 20.927 -10.188 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.200 23.016 -13.986 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.134 21.840 -9.894 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.301 22.882 -11.792 1.00 0.00 H new ATOM 204 N ARG A 13 33.703 17.572 -12.334 1.00 0.00 N ATOM 205 CA ARG A 13 32.422 16.854 -12.076 1.00 0.00 C ATOM 206 C ARG A 13 32.182 16.924 -10.542 1.00 0.00 C ATOM 207 O ARG A 13 33.068 16.557 -9.757 1.00 0.00 O ATOM 208 CB ARG A 13 32.466 15.357 -12.502 1.00 0.00 C ATOM 209 CG ARG A 13 32.467 15.076 -14.023 1.00 0.00 C ATOM 210 CD ARG A 13 32.496 13.589 -14.394 1.00 0.00 C ATOM 211 NE ARG A 13 32.501 13.431 -15.871 1.00 0.00 N ATOM 212 CZ ARG A 13 32.217 12.296 -16.561 1.00 0.00 C ATOM 213 NH1 ARG A 13 31.880 11.111 -16.030 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.279 12.366 -17.877 1.00 0.00 N ATOM 0 H ARG A 13 34.529 16.994 -12.180 1.00 0.00 H new ATOM 0 HA ARG A 13 31.630 17.324 -12.660 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.359 14.905 -12.070 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.607 14.851 -12.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.580 15.530 -14.464 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.332 15.566 -14.470 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.381 13.117 -13.967 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.629 13.083 -13.969 1.00 0.00 H new ATOM 0 HE ARG A 13 32.741 14.256 -16.421 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.819 11.005 -15.017 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.685 10.316 -16.639 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.531 13.245 -18.330 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.075 11.542 -18.442 1.00 0.00 H new ATOM 228 N GLY A 14 30.974 17.367 -10.160 1.00 0.00 N ATOM 229 CA GLY A 14 30.571 17.496 -8.740 1.00 0.00 C ATOM 230 C GLY A 14 29.053 17.836 -8.515 1.00 0.00 C ATOM 231 O GLY A 14 28.431 18.169 -9.533 1.00 0.00 O ATOM 0 H GLY A 14 30.248 17.646 -10.819 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.800 16.563 -8.225 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.176 18.274 -8.274 1.00 0.00 H new ATOM 235 N PRO A 15 28.383 17.816 -7.298 1.00 0.00 N ATOM 236 CA PRO A 15 26.941 18.170 -7.185 1.00 0.00 C ATOM 237 C PRO A 15 26.685 19.701 -7.030 1.00 0.00 C ATOM 238 O PRO A 15 27.511 20.411 -6.442 1.00 0.00 O ATOM 239 CB PRO A 15 26.491 17.324 -5.983 1.00 0.00 C ATOM 240 CG PRO A 15 27.703 17.211 -5.060 1.00 0.00 C ATOM 241 CD PRO A 15 28.890 17.234 -6.020 1.00 0.00 C ATOM 0 HA PRO A 15 26.368 17.954 -8.087 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.653 17.794 -5.468 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.155 16.339 -6.305 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.745 18.038 -4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.678 16.291 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.705 17.834 -5.616 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.282 16.229 -6.179 1.00 0.00 H new ATOM 249 N GLY A 16 25.519 20.155 -7.541 1.00 0.00 N ATOM 250 CA GLY A 16 25.022 21.545 -7.370 1.00 0.00 C ATOM 251 C GLY A 16 25.738 22.549 -8.293 1.00 0.00 C ATOM 252 O GLY A 16 26.972 22.561 -8.286 1.00 0.00 O ATOM 0 H GLY A 16 24.890 19.566 -8.087 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.951 21.571 -7.572 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.158 21.850 -6.333 1.00 0.00 H new ATOM 256 N CYS A 17 24.981 23.387 -9.041 1.00 0.00 N ATOM 257 CA CYS A 17 25.529 24.254 -10.129 1.00 0.00 C ATOM 258 C CYS A 17 26.371 25.447 -9.487 1.00 0.00 C ATOM 259 O CYS A 17 25.682 26.276 -8.874 1.00 0.00 O ATOM 260 CB CYS A 17 24.428 24.773 -11.101 1.00 0.00 C ATOM 261 SG CYS A 17 22.999 23.681 -11.329 1.00 0.00 S ATOM 0 H CYS A 17 23.974 23.486 -8.913 1.00 0.00 H new ATOM 0 HA CYS A 17 26.192 23.645 -10.744 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.071 25.736 -10.735 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.884 24.951 -12.075 1.00 0.00 H new ATOM 266 N PRO A 18 27.753 25.604 -9.505 1.00 0.00 N ATOM 267 CA PRO A 18 28.463 26.621 -8.673 1.00 0.00 C ATOM 268 C PRO A 18 28.753 27.999 -9.361 1.00 0.00 C ATOM 269 O PRO A 18 28.286 29.019 -8.842 1.00 0.00 O ATOM 270 CB PRO A 18 29.660 25.803 -8.145 1.00 0.00 C ATOM 271 CG PRO A 18 30.041 24.857 -9.282 1.00 0.00 C ATOM 272 CD PRO A 18 28.744 24.643 -10.065 1.00 0.00 C ATOM 0 HA PRO A 18 27.861 27.032 -7.863 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.493 26.454 -7.880 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.390 25.248 -7.246 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.817 25.290 -9.913 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.431 23.914 -8.898 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.899 24.820 -11.129 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.392 23.617 -9.961 1.00 0.00 H new ATOM 280 N THR A 19 29.504 28.011 -10.488 1.00 0.00 N ATOM 281 CA THR A 19 29.943 29.242 -11.213 1.00 0.00 C ATOM 282 C THR A 19 29.656 29.093 -12.741 1.00 0.00 C ATOM 283 O THR A 19 29.626 27.982 -13.287 1.00 0.00 O ATOM 284 CB THR A 19 31.399 29.688 -10.847 1.00 0.00 C ATOM 285 OG1 THR A 19 31.662 30.897 -11.546 1.00 0.00 O ATOM 286 CG2 THR A 19 32.604 28.754 -11.113 1.00 0.00 C ATOM 0 H THR A 19 29.831 27.153 -10.932 1.00 0.00 H new ATOM 0 HA THR A 19 29.343 30.084 -10.868 1.00 0.00 H new ATOM 0 HB THR A 19 31.358 29.733 -9.759 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.568 31.205 -11.337 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.523 29.244 -10.791 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.474 27.825 -10.557 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.665 28.533 -12.179 1.00 0.00 H new ATOM 294 N VAL A 20 29.421 30.252 -13.390 1.00 0.00 N ATOM 295 CA VAL A 20 29.037 30.348 -14.849 1.00 0.00 C ATOM 296 C VAL A 20 29.814 31.591 -15.461 1.00 0.00 C ATOM 297 O VAL A 20 29.243 32.546 -16.005 1.00 0.00 O ATOM 298 CB VAL A 20 27.476 30.402 -15.051 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.981 30.449 -16.532 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.575 29.376 -14.290 1.00 0.00 C ATOM 0 H VAL A 20 29.487 31.161 -12.932 1.00 0.00 H new ATOM 0 HA VAL A 20 29.333 29.448 -15.388 1.00 0.00 H new ATOM 0 HB VAL A 20 27.333 31.367 -14.565 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.892 30.484 -16.551 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.381 31.337 -17.021 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.324 29.559 -17.059 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.529 29.553 -14.542 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.852 28.363 -14.581 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.714 29.496 -13.216 1.00 0.00 H new ATOM 310 N LYS A 21 31.130 31.440 -15.428 1.00 0.00 N ATOM 311 CA LYS A 21 32.133 32.354 -16.050 1.00 0.00 C ATOM 312 C LYS A 21 32.130 32.348 -17.631 1.00 0.00 C ATOM 313 O LYS A 21 31.672 31.325 -18.159 1.00 0.00 O ATOM 314 CB LYS A 21 33.521 32.208 -15.389 1.00 0.00 C ATOM 315 CG LYS A 21 34.345 30.899 -15.553 1.00 0.00 C ATOM 316 CD LYS A 21 35.620 30.877 -14.686 1.00 0.00 C ATOM 317 CE LYS A 21 36.507 29.621 -14.811 1.00 0.00 C ATOM 318 NZ LYS A 21 37.374 29.620 -16.008 1.00 0.00 N ATOM 0 H LYS A 21 31.567 30.651 -14.952 1.00 0.00 H new ATOM 0 HA LYS A 21 31.811 33.371 -15.828 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.140 33.025 -15.759 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.386 32.370 -14.320 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.719 30.047 -15.290 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.622 30.780 -16.600 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.223 31.749 -14.941 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.326 30.987 -13.642 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.131 29.539 -13.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.869 28.738 -14.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.245 29.089 -15.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.871 29.172 -16.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.617 30.599 -16.261 1.00 0.00 H new ATOM 332 N PRO A 22 32.597 33.379 -18.436 1.00 0.00 N ATOM 333 CA PRO A 22 32.321 33.448 -19.899 1.00 0.00 C ATOM 334 C PRO A 22 33.177 32.434 -20.694 1.00 0.00 C ATOM 335 O PRO A 22 34.410 32.514 -20.651 1.00 0.00 O ATOM 336 CB PRO A 22 32.559 34.926 -20.262 1.00 0.00 C ATOM 337 CG PRO A 22 32.509 35.643 -18.910 1.00 0.00 C ATOM 338 CD PRO A 22 33.183 34.666 -17.975 1.00 0.00 C ATOM 0 HA PRO A 22 31.305 33.155 -20.163 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.521 35.068 -20.755 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.794 35.300 -20.942 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.034 36.598 -18.941 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.484 35.852 -18.603 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.268 34.683 -18.073 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.954 34.872 -16.929 1.00 0.00 H new HETATM 346 N DAL A 23 32.496 31.482 -21.377 1.00 0.00 N HETATM 347 CA DAL A 23 33.128 30.274 -21.996 1.00 0.00 C HETATM 348 CB DAL A 23 33.551 30.583 -23.454 1.00 0.00 C HETATM 349 C DAL A 23 32.209 29.009 -21.854 1.00 0.00 C HETATM 350 O DAL A 23 31.808 28.377 -22.842 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.673 30.865 -24.036 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.268 31.404 -23.459 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.010 29.698 -23.895 1.00 0.00 H new HETATM 0 HA DAL A 23 34.040 30.025 -21.453 1.00 0.00 H new ATOM 356 N ILE A 24 31.881 28.629 -20.587 1.00 0.00 N ATOM 357 CA ILE A 24 31.208 27.345 -20.213 1.00 0.00 C ATOM 358 C ILE A 24 29.729 27.335 -20.770 1.00 0.00 C ATOM 359 O ILE A 24 29.009 28.338 -20.699 1.00 0.00 O ATOM 360 CB ILE A 24 31.233 26.965 -18.661 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.446 27.428 -17.758 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.994 25.415 -18.448 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.100 27.612 -16.268 1.00 0.00 C ATOM 0 H ILE A 24 32.080 29.217 -19.778 1.00 0.00 H new ATOM 0 HA ILE A 24 31.807 26.564 -20.682 1.00 0.00 H new ATOM 0 HB ILE A 24 30.410 27.580 -18.297 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.247 26.694 -17.844 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.833 28.370 -18.147 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.016 25.186 -17.382 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.023 25.137 -18.858 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.777 24.853 -18.956 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.990 27.930 -15.724 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.322 28.369 -16.166 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.743 26.667 -15.858 1.00 0.00 H new ATOM 375 N SER A 25 29.351 26.142 -21.247 1.00 0.00 N ATOM 376 CA SER A 25 27.967 25.758 -21.558 1.00 0.00 C ATOM 377 C SER A 25 27.707 24.556 -20.602 1.00 0.00 C ATOM 378 O SER A 25 28.078 23.418 -20.923 1.00 0.00 O ATOM 379 CB SER A 25 27.961 25.444 -23.063 1.00 0.00 C ATOM 380 OG SER A 25 26.660 25.051 -23.473 1.00 0.00 O ATOM 0 H SER A 25 30.020 25.394 -21.433 1.00 0.00 H new ATOM 0 HA SER A 25 27.176 26.491 -21.400 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.279 26.321 -23.627 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.675 24.649 -23.280 1.00 0.00 H new ATOM 0 HG SER A 25 26.665 24.854 -24.433 1.00 0.00 H new ATOM 386 N LEU A 26 27.134 24.823 -19.392 1.00 0.00 N ATOM 387 CA LEU A 26 26.997 23.809 -18.293 1.00 0.00 C ATOM 388 C LEU A 26 25.928 22.718 -18.645 1.00 0.00 C ATOM 389 O LEU A 26 24.990 22.984 -19.409 1.00 0.00 O ATOM 390 CB LEU A 26 26.703 24.506 -16.906 1.00 0.00 C ATOM 391 CG LEU A 26 27.884 25.200 -16.125 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.216 26.617 -16.669 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.653 25.289 -14.598 1.00 0.00 C ATOM 0 H LEU A 26 26.756 25.738 -19.148 1.00 0.00 H new ATOM 0 HA LEU A 26 27.952 23.292 -18.196 1.00 0.00 H new ATOM 0 HB2 LEU A 26 25.934 25.260 -17.075 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.272 23.753 -16.246 1.00 0.00 H new ATOM 0 HG LEU A 26 28.735 24.542 -16.301 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.036 27.045 -16.093 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.507 26.545 -17.717 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.338 27.256 -16.580 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.507 25.778 -14.129 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.750 25.866 -14.400 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.539 24.285 -14.188 1.00 0.00 H new ATOM 405 N ARG A 27 26.119 21.501 -18.089 1.00 0.00 N ATOM 406 CA ARG A 27 25.116 20.388 -18.179 1.00 0.00 C ATOM 407 C ARG A 27 24.722 19.909 -16.738 1.00 0.00 C ATOM 408 O ARG A 27 24.794 18.721 -16.393 1.00 0.00 O ATOM 409 CB ARG A 27 25.632 19.256 -19.127 1.00 0.00 C ATOM 410 CG ARG A 27 25.552 19.539 -20.649 1.00 0.00 C ATOM 411 CD ARG A 27 26.081 18.399 -21.529 1.00 0.00 C ATOM 412 NE ARG A 27 25.961 18.765 -22.963 1.00 0.00 N ATOM 413 CZ ARG A 27 26.542 18.122 -24.009 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.328 17.039 -23.934 1.00 0.00 N ATOM 415 NH2 ARG A 27 26.309 18.610 -25.214 1.00 0.00 N ATOM 0 H ARG A 27 26.960 21.252 -17.568 1.00 0.00 H new ATOM 0 HA ARG A 27 24.194 20.743 -18.639 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.671 19.046 -18.873 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.063 18.350 -18.918 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.514 19.738 -20.916 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.117 20.445 -20.869 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.123 18.193 -21.284 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.520 17.485 -21.330 1.00 0.00 H new ATOM 0 HE ARG A 27 25.386 19.578 -23.184 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.538 16.623 -23.027 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.716 16.631 -24.784 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.716 19.433 -25.325 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.722 18.164 -26.033 1.00 0.00 H new ATOM 429 N CYS A 28 24.177 20.867 -15.950 1.00 0.00 N ATOM 430 CA CYS A 28 23.832 20.697 -14.519 1.00 0.00 C ATOM 431 C CYS A 28 22.791 19.587 -14.158 1.00 0.00 C ATOM 432 O CYS A 28 23.107 18.802 -13.258 1.00 0.00 O ATOM 433 CB CYS A 28 23.482 22.067 -13.909 1.00 0.00 C ATOM 434 SG CYS A 28 23.564 21.941 -12.117 1.00 0.00 S ATOM 0 H CYS A 28 23.960 21.800 -16.300 1.00 0.00 H new ATOM 0 HA CYS A 28 24.733 20.295 -14.056 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.176 22.828 -14.266 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.484 22.375 -14.220 1.00 0.00 H new ATOM 439 N GLU A 29 21.613 19.508 -14.834 1.00 0.00 N ATOM 440 CA GLU A 29 20.563 18.483 -14.569 1.00 0.00 C ATOM 441 C GLU A 29 20.809 17.258 -15.462 1.00 0.00 C ATOM 442 O GLU A 29 21.137 16.176 -14.928 1.00 0.00 O ATOM 443 CB GLU A 29 19.115 19.054 -14.633 1.00 0.00 C ATOM 444 CG GLU A 29 18.531 19.653 -15.941 1.00 0.00 C ATOM 445 CD GLU A 29 17.102 20.145 -15.753 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.821 21.253 -15.300 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.183 19.209 -16.147 1.00 0.00 O ATOM 448 OXT GLU A 29 20.673 17.380 -16.699 1.00 0.00 O ATOM 0 H GLU A 29 21.363 20.156 -15.581 1.00 0.00 H new ATOM 0 HA GLU A 29 20.647 18.152 -13.534 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.445 18.251 -14.327 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.048 19.832 -13.872 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.159 20.480 -16.273 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.555 18.899 -16.728 1.00 0.00 H new TER 456 GLU A 29