USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 229 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 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 33:sc= 0.36 USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= 0.402 (180deg=0.247) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0269 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00141 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.250 23.258 -15.001 1.00 0.00 N ATOM 2 CA SER A 1 20.430 22.376 -15.023 1.00 0.00 C ATOM 3 C SER A 1 21.677 23.192 -15.423 1.00 0.00 C ATOM 4 O SER A 1 21.671 23.832 -16.482 1.00 0.00 O ATOM 5 CB SER A 1 20.185 21.215 -15.996 1.00 0.00 C ATOM 6 OG SER A 1 19.993 21.689 -17.324 1.00 0.00 O ATOM 0 H1 SER A 1 18.410 22.707 -14.731 1.00 0.00 H new ATOM 0 H2 SER A 1 19.400 24.021 -14.311 1.00 0.00 H new ATOM 0 H3 SER A 1 19.106 23.669 -15.945 1.00 0.00 H new ATOM 0 HA SER A 1 20.602 21.957 -14.031 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.033 20.530 -15.970 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.309 20.650 -15.679 1.00 0.00 H new ATOM 0 HG SER A 1 20.532 22.495 -17.465 1.00 0.00 H new ATOM 14 N LYS A 2 22.729 23.149 -14.575 1.00 0.00 N ATOM 15 CA LYS A 2 24.040 23.805 -14.840 1.00 0.00 C ATOM 16 C LYS A 2 25.150 22.779 -14.488 1.00 0.00 C ATOM 17 O LYS A 2 25.298 22.415 -13.319 1.00 0.00 O ATOM 18 CB LYS A 2 24.168 25.211 -14.176 1.00 0.00 C ATOM 19 CG LYS A 2 24.241 25.410 -12.633 1.00 0.00 C ATOM 20 CD LYS A 2 25.662 25.338 -12.020 1.00 0.00 C ATOM 21 CE LYS A 2 25.762 25.599 -10.503 1.00 0.00 C ATOM 22 NZ LYS A 2 25.400 24.433 -9.671 1.00 0.00 N ATOM 0 H LYS A 2 22.698 22.657 -13.682 1.00 0.00 H new ATOM 0 HA LYS A 2 24.145 24.059 -15.895 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.065 25.670 -14.591 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.319 25.798 -14.525 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.807 26.379 -12.388 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.619 24.652 -12.156 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.075 24.350 -12.226 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.294 26.061 -12.535 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.781 25.902 -10.263 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.111 26.434 -10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.112 24.757 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.613 23.920 -10.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.221 23.800 -9.584 1.00 0.00 H new ATOM 36 N TYR A 3 25.912 22.352 -15.515 1.00 0.00 N ATOM 37 CA TYR A 3 27.144 21.542 -15.410 1.00 0.00 C ATOM 38 C TYR A 3 28.319 22.522 -15.143 1.00 0.00 C ATOM 39 O TYR A 3 28.454 23.523 -15.860 1.00 0.00 O ATOM 40 CB TYR A 3 27.294 20.707 -16.725 1.00 0.00 C ATOM 41 CG TYR A 3 27.549 21.372 -18.123 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.686 22.323 -18.666 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.602 20.926 -18.915 1.00 0.00 C ATOM 44 CE1 TYR A 3 26.878 22.820 -19.939 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.762 21.393 -20.206 1.00 0.00 C ATOM 46 CZ TYR A 3 27.912 22.349 -20.714 1.00 0.00 C ATOM 47 OH TYR A 3 28.098 22.833 -21.982 1.00 0.00 O ATOM 0 H TYR A 3 25.676 22.571 -16.483 1.00 0.00 H new ATOM 0 HA TYR A 3 27.123 20.825 -14.589 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.114 20.008 -16.558 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.385 20.114 -16.823 1.00 0.00 H new ATOM 0 HD1 TYR A 3 25.851 22.677 -18.079 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.302 20.207 -18.517 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.216 23.580 -20.327 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.560 21.005 -20.821 1.00 0.00 H new ATOM 0 HH TYR A 3 28.874 22.394 -22.389 1.00 0.00 H new ATOM 57 N GLU A 4 29.049 22.294 -14.034 1.00 0.00 N ATOM 58 CA GLU A 4 30.214 23.153 -13.633 1.00 0.00 C ATOM 59 C GLU A 4 31.415 22.245 -13.986 1.00 0.00 C ATOM 60 O GLU A 4 31.922 21.507 -13.129 1.00 0.00 O ATOM 61 CB GLU A 4 30.064 23.701 -12.177 1.00 0.00 C ATOM 62 CG GLU A 4 30.311 22.754 -10.980 1.00 0.00 C ATOM 63 CD GLU A 4 29.910 23.340 -9.634 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.716 24.086 -9.038 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.786 23.058 -9.166 1.00 0.00 O ATOM 0 H GLU A 4 28.864 21.525 -13.390 1.00 0.00 H new ATOM 0 HA GLU A 4 30.326 24.107 -14.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.747 24.544 -12.073 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.053 24.096 -12.079 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.757 21.829 -11.141 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.368 22.491 -10.950 1.00 0.00 H new ATOM 72 N TYR A 5 31.798 22.261 -15.270 1.00 0.00 N ATOM 73 CA TYR A 5 32.615 21.181 -15.824 1.00 0.00 C ATOM 74 C TYR A 5 34.075 21.657 -15.931 1.00 0.00 C ATOM 75 O TYR A 5 34.448 22.272 -16.937 1.00 0.00 O ATOM 76 CB TYR A 5 31.849 20.679 -17.086 1.00 0.00 C ATOM 77 CG TYR A 5 32.092 21.328 -18.467 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.510 22.542 -18.802 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.842 20.663 -19.427 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.631 23.040 -20.087 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.008 21.192 -20.690 1.00 0.00 C ATOM 82 CZ TYR A 5 32.392 22.377 -21.025 1.00 0.00 C ATOM 83 OH TYR A 5 32.550 22.903 -22.280 1.00 0.00 O ATOM 0 H TYR A 5 31.558 22.998 -15.933 1.00 0.00 H new ATOM 0 HA TYR A 5 32.739 20.290 -15.209 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.064 19.615 -17.189 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.784 20.770 -16.872 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.961 23.100 -18.058 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.302 19.717 -19.181 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.125 23.955 -20.357 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.621 20.677 -21.415 1.00 0.00 H new ATOM 0 HH TYR A 5 33.117 22.309 -22.815 1.00 0.00 H new ATOM 93 N THR A 6 34.866 21.385 -14.863 1.00 0.00 N ATOM 94 CA THR A 6 36.285 21.821 -14.755 1.00 0.00 C ATOM 95 C THR A 6 37.138 20.697 -15.401 1.00 0.00 C ATOM 96 O THR A 6 37.086 19.540 -14.968 1.00 0.00 O ATOM 97 CB THR A 6 36.748 22.082 -13.290 1.00 0.00 C ATOM 98 OG1 THR A 6 35.700 22.628 -12.494 1.00 0.00 O ATOM 99 CG2 THR A 6 37.977 22.987 -13.084 1.00 0.00 C ATOM 0 H THR A 6 34.541 20.858 -14.052 1.00 0.00 H new ATOM 0 HA THR A 6 36.405 22.778 -15.263 1.00 0.00 H new ATOM 0 HB THR A 6 37.041 21.079 -12.981 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.026 22.777 -11.582 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.185 23.081 -12.018 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.840 22.548 -13.585 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.777 23.973 -13.503 1.00 0.00 H new ATOM 107 N ILE A 7 37.921 21.111 -16.397 1.00 0.00 N ATOM 108 CA ILE A 7 38.742 20.222 -17.252 1.00 0.00 C ATOM 109 C ILE A 7 40.189 20.365 -16.633 1.00 0.00 C ATOM 110 O ILE A 7 40.721 21.470 -16.813 1.00 0.00 O ATOM 111 CB ILE A 7 38.657 20.466 -18.814 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.249 20.737 -19.450 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.408 19.343 -19.607 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.123 19.698 -19.379 1.00 0.00 C ATOM 0 H ILE A 7 38.011 22.096 -16.646 1.00 0.00 H new ATOM 0 HA ILE A 7 38.369 19.198 -17.230 1.00 0.00 H new ATOM 0 HB ILE A 7 39.159 21.428 -18.917 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.866 21.650 -18.994 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.415 20.953 -20.506 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.331 19.539 -20.676 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.458 19.331 -19.315 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.958 18.376 -19.382 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.237 20.087 -19.880 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.444 18.780 -19.870 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.887 19.488 -18.336 1.00 0.00 H new HETATM 126 N DPR A 8 40.850 19.386 -15.907 1.00 0.00 N HETATM 127 CA DPR A 8 42.201 19.600 -15.322 1.00 0.00 C HETATM 128 CB DPR A 8 42.709 18.167 -15.088 1.00 0.00 C HETATM 129 CG DPR A 8 41.465 17.298 -14.905 1.00 0.00 C HETATM 130 CD DPR A 8 40.427 17.965 -15.801 1.00 0.00 C HETATM 131 C DPR A 8 42.141 20.531 -14.069 1.00 0.00 C HETATM 132 O DPR A 8 41.928 20.088 -12.933 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.649 16.266 -15.204 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.141 17.275 -13.864 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.428 17.884 -15.373 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.393 17.491 -16.782 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.304 17.822 -15.934 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.350 18.120 -14.207 1.00 0.00 H new HETATM 0 HA DPR A 8 42.900 20.144 -15.958 1.00 0.00 H new ATOM 140 N SER A 9 42.280 21.840 -14.362 1.00 0.00 N ATOM 141 CA SER A 9 42.026 22.959 -13.406 1.00 0.00 C ATOM 142 C SER A 9 41.131 24.109 -13.980 1.00 0.00 C ATOM 143 O SER A 9 40.812 25.041 -13.230 1.00 0.00 O ATOM 144 CB SER A 9 43.388 23.522 -12.955 1.00 0.00 C ATOM 145 OG SER A 9 44.094 24.081 -14.056 1.00 0.00 O ATOM 0 H SER A 9 42.576 22.164 -15.283 1.00 0.00 H new ATOM 0 HA SER A 9 41.461 22.548 -12.569 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.236 24.284 -12.190 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.982 22.729 -12.501 1.00 0.00 H new ATOM 0 HG SER A 9 44.955 24.434 -13.748 1.00 0.00 H new ATOM 151 N TYR A 10 40.724 24.037 -15.272 1.00 0.00 N ATOM 152 CA TYR A 10 40.080 25.143 -16.014 1.00 0.00 C ATOM 153 C TYR A 10 38.544 24.998 -15.894 1.00 0.00 C ATOM 154 O TYR A 10 38.010 24.011 -16.413 1.00 0.00 O ATOM 155 CB TYR A 10 40.538 25.051 -17.510 1.00 0.00 C ATOM 156 CG TYR A 10 40.536 26.411 -18.232 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.370 26.918 -18.798 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.706 27.159 -18.308 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.375 28.145 -19.428 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.704 28.386 -18.942 1.00 0.00 C ATOM 161 CZ TYR A 10 40.542 28.878 -19.503 1.00 0.00 C ATOM 162 OH TYR A 10 40.546 30.099 -20.124 1.00 0.00 O ATOM 0 H TYR A 10 40.837 23.194 -15.834 1.00 0.00 H new ATOM 0 HA TYR A 10 40.366 26.114 -15.609 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.542 24.628 -17.550 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.881 24.364 -18.042 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.455 26.347 -18.744 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.618 26.780 -17.871 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.465 28.532 -19.863 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.615 28.963 -18.999 1.00 0.00 H new ATOM 0 HH TYR A 10 41.447 30.482 -20.087 1.00 0.00 H new ATOM 172 N THR A 11 37.838 25.950 -15.233 1.00 0.00 N ATOM 173 CA THR A 11 36.365 25.852 -14.991 1.00 0.00 C ATOM 174 C THR A 11 35.611 26.446 -16.219 1.00 0.00 C ATOM 175 O THR A 11 35.969 27.524 -16.710 1.00 0.00 O ATOM 176 CB THR A 11 35.936 26.525 -13.644 1.00 0.00 C ATOM 177 OG1 THR A 11 36.933 26.364 -12.639 1.00 0.00 O ATOM 178 CG2 THR A 11 34.630 25.997 -13.024 1.00 0.00 C ATOM 0 H THR A 11 38.261 26.798 -14.855 1.00 0.00 H new ATOM 0 HA THR A 11 36.093 24.802 -14.884 1.00 0.00 H new ATOM 0 HB THR A 11 35.789 27.565 -13.935 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.636 26.796 -11.811 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.426 26.530 -12.096 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.807 26.154 -13.721 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.731 24.932 -12.816 1.00 0.00 H new ATOM 186 N PHE A 12 34.560 25.727 -16.650 1.00 0.00 N ATOM 187 CA PHE A 12 33.667 26.144 -17.761 1.00 0.00 C ATOM 188 C PHE A 12 32.223 25.855 -17.261 1.00 0.00 C ATOM 189 O PHE A 12 31.970 24.779 -16.703 1.00 0.00 O ATOM 190 CB PHE A 12 33.921 25.317 -19.042 1.00 0.00 C ATOM 191 CG PHE A 12 35.319 25.253 -19.705 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.295 24.423 -19.159 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.552 25.832 -20.948 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.448 24.144 -19.861 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.712 25.550 -21.643 1.00 0.00 C ATOM 196 CZ PHE A 12 37.649 24.690 -21.108 1.00 0.00 C ATOM 0 H PHE A 12 34.299 24.831 -16.238 1.00 0.00 H new ATOM 0 HA PHE A 12 33.837 27.191 -18.013 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.630 24.291 -18.818 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.229 25.686 -19.799 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.147 23.995 -18.179 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.822 26.506 -21.372 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.196 23.495 -19.431 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.886 26.004 -22.607 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.540 24.446 -21.668 1.00 0.00 H new ATOM 206 N ARG A 13 31.283 26.788 -17.495 1.00 0.00 N ATOM 207 CA ARG A 13 29.924 26.744 -16.865 1.00 0.00 C ATOM 208 C ARG A 13 28.870 27.158 -17.922 1.00 0.00 C ATOM 209 O ARG A 13 29.021 28.223 -18.534 1.00 0.00 O ATOM 210 CB ARG A 13 29.802 27.657 -15.608 1.00 0.00 C ATOM 211 CG ARG A 13 30.760 27.343 -14.419 1.00 0.00 C ATOM 212 CD ARG A 13 30.425 28.063 -13.104 1.00 0.00 C ATOM 213 NE ARG A 13 31.310 27.577 -12.007 1.00 0.00 N ATOM 214 CZ ARG A 13 32.078 28.333 -11.178 1.00 0.00 C ATOM 215 NH1 ARG A 13 32.200 29.668 -11.210 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.770 27.692 -10.254 1.00 0.00 N ATOM 0 H ARG A 13 31.426 27.587 -18.113 1.00 0.00 H new ATOM 0 HA ARG A 13 29.753 25.723 -16.523 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.972 28.688 -15.919 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.776 27.599 -15.243 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.750 26.268 -14.239 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.776 27.608 -14.712 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.547 29.139 -13.229 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.381 27.889 -12.842 1.00 0.00 H new ATOM 0 HE ARG A 13 31.343 26.568 -11.863 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.687 30.210 -11.905 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.806 30.141 -10.539 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.713 26.676 -10.187 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.362 28.213 -9.607 1.00 0.00 H new ATOM 230 N GLY A 14 27.817 26.326 -18.097 1.00 0.00 N ATOM 231 CA GLY A 14 26.728 26.586 -19.074 1.00 0.00 C ATOM 232 C GLY A 14 25.348 25.891 -18.767 1.00 0.00 C ATOM 233 O GLY A 14 25.186 25.540 -17.590 1.00 0.00 O ATOM 0 H GLY A 14 27.696 25.461 -17.570 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.566 27.662 -19.130 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.065 26.262 -20.059 1.00 0.00 H new ATOM 237 N PRO A 15 24.318 25.678 -19.682 1.00 0.00 N ATOM 238 CA PRO A 15 22.953 25.173 -19.288 1.00 0.00 C ATOM 239 C PRO A 15 22.561 23.706 -19.717 1.00 0.00 C ATOM 240 O PRO A 15 21.445 23.416 -20.170 1.00 0.00 O ATOM 241 CB PRO A 15 22.138 26.280 -19.982 1.00 0.00 C ATOM 242 CG PRO A 15 22.924 26.754 -21.220 1.00 0.00 C ATOM 243 CD PRO A 15 24.289 26.074 -21.118 1.00 0.00 C ATOM 0 HA PRO A 15 22.814 25.038 -18.215 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.158 25.903 -20.275 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.968 27.112 -19.298 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.413 26.473 -22.141 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.025 27.839 -21.229 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.369 25.214 -21.782 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.104 26.751 -21.373 1.00 0.00 H new ATOM 251 N GLY A 16 23.561 22.838 -19.555 1.00 0.00 N ATOM 252 CA GLY A 16 23.590 21.485 -20.139 1.00 0.00 C ATOM 253 C GLY A 16 24.006 20.381 -19.154 1.00 0.00 C ATOM 254 O GLY A 16 24.337 20.646 -17.991 1.00 0.00 O ATOM 0 H GLY A 16 24.392 23.055 -19.005 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.601 21.251 -20.533 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.279 21.481 -20.984 1.00 0.00 H new ATOM 258 N CYS A 17 23.987 19.126 -19.662 1.00 0.00 N ATOM 259 CA CYS A 17 24.567 17.939 -18.967 1.00 0.00 C ATOM 260 C CYS A 17 25.117 16.960 -20.085 1.00 0.00 C ATOM 261 O CYS A 17 24.425 15.969 -20.364 1.00 0.00 O ATOM 262 CB CYS A 17 23.588 17.294 -17.954 1.00 0.00 C ATOM 263 SG CYS A 17 24.409 15.961 -17.065 1.00 0.00 S ATOM 0 H CYS A 17 23.570 18.902 -20.566 1.00 0.00 H new ATOM 0 HA CYS A 17 25.399 18.234 -18.328 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.233 18.046 -17.250 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.713 16.908 -18.477 1.00 0.00 H new ATOM 268 N PRO A 18 26.316 17.154 -20.752 1.00 0.00 N ATOM 269 CA PRO A 18 26.863 16.188 -21.746 1.00 0.00 C ATOM 270 C PRO A 18 27.651 15.012 -21.082 1.00 0.00 C ATOM 271 O PRO A 18 28.133 15.152 -19.950 1.00 0.00 O ATOM 272 CB PRO A 18 27.711 17.120 -22.639 1.00 0.00 C ATOM 273 CG PRO A 18 28.224 18.258 -21.757 1.00 0.00 C ATOM 274 CD PRO A 18 27.145 18.384 -20.689 1.00 0.00 C ATOM 0 HA PRO A 18 26.109 15.639 -22.310 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.543 16.573 -23.082 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.113 17.512 -23.461 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.196 18.024 -21.322 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.342 19.183 -22.321 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.593 18.495 -19.702 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.533 19.269 -20.863 1.00 0.00 H new ATOM 282 N THR A 19 27.825 13.891 -21.825 1.00 0.00 N ATOM 283 CA THR A 19 28.707 12.756 -21.435 1.00 0.00 C ATOM 284 C THR A 19 30.169 13.092 -21.852 1.00 0.00 C ATOM 285 O THR A 19 30.412 13.534 -22.982 1.00 0.00 O ATOM 286 CB THR A 19 28.265 11.424 -22.103 1.00 0.00 C ATOM 287 OG1 THR A 19 28.054 11.600 -23.499 1.00 0.00 O ATOM 288 CG2 THR A 19 27.037 10.725 -21.492 1.00 0.00 C ATOM 0 H THR A 19 27.355 13.745 -22.719 1.00 0.00 H new ATOM 0 HA THR A 19 28.637 12.620 -20.356 1.00 0.00 H new ATOM 0 HB THR A 19 29.104 10.756 -21.907 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.778 10.748 -23.898 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.828 9.808 -22.044 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.238 10.483 -20.448 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.174 11.388 -21.551 1.00 0.00 H new ATOM 296 N LEU A 20 31.102 12.867 -20.908 1.00 0.00 N ATOM 297 CA LEU A 20 32.535 13.264 -21.038 1.00 0.00 C ATOM 298 C LEU A 20 33.436 12.121 -20.486 1.00 0.00 C ATOM 299 O LEU A 20 33.117 11.524 -19.450 1.00 0.00 O ATOM 300 CB LEU A 20 32.841 14.596 -20.264 1.00 0.00 C ATOM 301 CG LEU A 20 32.227 15.981 -20.689 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.482 17.071 -19.610 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.700 16.525 -22.067 1.00 0.00 C ATOM 0 H LEU A 20 30.891 12.402 -20.025 1.00 0.00 H new ATOM 0 HA LEU A 20 32.746 13.436 -22.094 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.547 14.429 -19.228 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.924 14.719 -20.272 1.00 0.00 H new ATOM 0 HG LEU A 20 31.162 15.769 -20.786 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.045 18.015 -19.936 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.025 16.765 -18.669 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.555 17.198 -19.468 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.219 17.483 -22.265 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.782 16.658 -22.054 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.432 15.816 -22.850 1.00 0.00 H new ATOM 315 N LYS A 21 34.603 11.898 -21.141 1.00 0.00 N ATOM 316 CA LYS A 21 35.621 10.891 -20.750 1.00 0.00 C ATOM 317 C LYS A 21 36.161 10.971 -19.257 1.00 0.00 C ATOM 318 O LYS A 21 36.017 12.071 -18.707 1.00 0.00 O ATOM 319 CB LYS A 21 36.800 10.908 -21.787 1.00 0.00 C ATOM 320 CG LYS A 21 36.649 10.101 -23.113 1.00 0.00 C ATOM 321 CD LYS A 21 35.665 10.588 -24.208 1.00 0.00 C ATOM 322 CE LYS A 21 36.157 11.717 -25.133 1.00 0.00 C ATOM 323 NZ LYS A 21 35.120 12.062 -26.119 1.00 0.00 N ATOM 0 H LYS A 21 34.868 12.425 -21.973 1.00 0.00 H new ATOM 0 HA LYS A 21 35.098 9.935 -20.770 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.989 11.948 -22.054 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.692 10.542 -21.278 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.637 10.039 -23.569 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.358 9.086 -22.844 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.398 9.733 -24.829 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.751 10.924 -23.718 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.411 12.596 -24.541 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.066 11.405 -25.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.467 12.825 -26.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.897 11.226 -26.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.262 12.380 -25.624 1.00 0.00 H new ATOM 337 N PRO A 22 36.758 9.925 -18.558 1.00 0.00 N ATOM 338 CA PRO A 22 37.061 9.996 -17.099 1.00 0.00 C ATOM 339 C PRO A 22 38.226 10.969 -16.735 1.00 0.00 C ATOM 340 O PRO A 22 39.167 11.127 -17.521 1.00 0.00 O ATOM 341 CB PRO A 22 37.329 8.527 -16.720 1.00 0.00 C ATOM 342 CG PRO A 22 37.794 7.836 -18.000 1.00 0.00 C ATOM 343 CD PRO A 22 37.019 8.560 -19.092 1.00 0.00 C ATOM 0 HA PRO A 22 36.240 10.429 -16.528 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.089 8.458 -15.942 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.428 8.055 -16.328 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.871 7.932 -18.140 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.568 6.770 -17.986 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.594 8.604 -20.017 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.087 8.043 -19.320 1.00 0.00 H new HETATM 351 N DAL A 23 38.111 11.595 -15.547 1.00 0.00 N HETATM 352 CA DAL A 23 39.034 12.666 -15.070 1.00 0.00 C HETATM 353 CB DAL A 23 39.366 12.358 -13.606 1.00 0.00 C HETATM 354 C DAL A 23 38.547 14.140 -15.177 1.00 0.00 C HETATM 355 O DAL A 23 39.419 15.014 -15.162 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.448 12.353 -13.018 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.845 11.381 -13.539 1.00 0.00 H new HETATM 0 HB1 DAL A 23 40.041 13.121 -13.218 1.00 0.00 H new HETATM 0 HA DAL A 23 39.888 12.632 -15.747 1.00 0.00 H new HETATM 0 H DAL A 23 37.827 10.847 -14.914 1.00 0.00 H new ATOM 361 N ILE A 24 37.223 14.423 -15.238 1.00 0.00 N ATOM 362 CA ILE A 24 36.650 15.805 -15.290 1.00 0.00 C ATOM 363 C ILE A 24 35.647 15.803 -14.090 1.00 0.00 C ATOM 364 O ILE A 24 34.787 14.915 -13.990 1.00 0.00 O ATOM 365 CB ILE A 24 35.990 16.150 -16.682 1.00 0.00 C ATOM 366 CG1 ILE A 24 36.996 16.106 -17.909 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.224 17.529 -16.688 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.370 15.856 -19.285 1.00 0.00 C ATOM 0 H ILE A 24 36.509 13.695 -15.253 1.00 0.00 H new ATOM 0 HA ILE A 24 37.402 16.589 -15.201 1.00 0.00 H new ATOM 0 HB ILE A 24 35.266 15.347 -16.816 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.536 17.052 -17.944 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.733 15.326 -17.720 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.795 17.703 -17.675 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.427 17.506 -15.945 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.920 18.333 -16.448 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.152 15.847 -20.044 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.856 14.895 -19.282 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.656 16.648 -19.509 1.00 0.00 H new ATOM 380 N THR A 25 35.682 16.890 -13.294 1.00 0.00 N ATOM 381 CA THR A 25 34.647 17.171 -12.228 1.00 0.00 C ATOM 382 C THR A 25 33.381 17.955 -12.716 1.00 0.00 C ATOM 383 O THR A 25 32.972 19.023 -12.248 1.00 0.00 O ATOM 384 CB THR A 25 35.326 17.714 -10.969 1.00 0.00 C ATOM 385 OG1 THR A 25 34.409 17.630 -9.887 1.00 0.00 O ATOM 386 CG2 THR A 25 35.909 19.137 -10.994 1.00 0.00 C ATOM 0 H THR A 25 36.410 17.601 -13.354 1.00 0.00 H new ATOM 0 HA THR A 25 34.192 16.220 -11.953 1.00 0.00 H new ATOM 0 HB THR A 25 36.207 17.080 -10.873 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.832 17.974 -9.072 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.353 19.365 -10.025 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.674 19.203 -11.768 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.114 19.852 -11.207 1.00 0.00 H new ATOM 394 N VAL A 26 32.768 17.224 -13.628 1.00 0.00 N ATOM 395 CA VAL A 26 31.482 17.514 -14.322 1.00 0.00 C ATOM 396 C VAL A 26 30.353 17.060 -13.345 1.00 0.00 C ATOM 397 O VAL A 26 30.240 15.868 -13.042 1.00 0.00 O ATOM 398 CB VAL A 26 31.464 16.928 -15.791 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.629 15.398 -16.006 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.268 17.447 -16.649 1.00 0.00 C ATOM 0 H VAL A 26 33.169 16.340 -13.942 1.00 0.00 H new ATOM 0 HA VAL A 26 31.323 18.573 -14.524 1.00 0.00 H new ATOM 0 HB VAL A 26 32.411 17.339 -16.142 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.592 15.174 -17.072 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.588 15.075 -15.600 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.823 14.870 -15.497 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.316 17.006 -17.645 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.329 17.165 -16.172 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.322 18.533 -16.730 1.00 0.00 H new ATOM 410 N ARG A 27 29.620 18.065 -12.833 1.00 0.00 N ATOM 411 CA ARG A 27 28.648 17.915 -11.725 1.00 0.00 C ATOM 412 C ARG A 27 27.378 18.632 -12.261 1.00 0.00 C ATOM 413 O ARG A 27 27.264 19.863 -12.185 1.00 0.00 O ATOM 414 CB ARG A 27 29.285 18.517 -10.433 1.00 0.00 C ATOM 415 CG ARG A 27 28.516 18.271 -9.113 1.00 0.00 C ATOM 416 CD ARG A 27 29.197 18.882 -7.878 1.00 0.00 C ATOM 417 NE ARG A 27 28.390 18.607 -6.661 1.00 0.00 N ATOM 418 CZ ARG A 27 28.720 18.935 -5.386 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.836 19.569 -4.995 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.861 18.600 -4.441 1.00 0.00 N ATOM 0 H ARG A 27 29.685 19.022 -13.181 1.00 0.00 H new ATOM 0 HA ARG A 27 28.383 16.897 -11.440 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.290 18.109 -10.325 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.391 19.593 -10.572 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.512 18.685 -9.205 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.405 17.197 -8.962 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.198 18.466 -7.762 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.313 19.958 -8.012 1.00 0.00 H new ATOM 0 HE ARG A 27 27.502 18.125 -6.797 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.531 19.851 -5.686 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.989 19.769 -4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.996 18.117 -4.686 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.062 18.824 -3.466 1.00 0.00 H new ATOM 434 N CYS A 28 26.444 17.818 -12.798 1.00 0.00 N ATOM 435 CA CYS A 28 25.192 18.291 -13.442 1.00 0.00 C ATOM 436 C CYS A 28 24.175 18.832 -12.407 1.00 0.00 C ATOM 437 O CYS A 28 23.852 18.149 -11.431 1.00 0.00 O ATOM 438 CB CYS A 28 24.565 17.136 -14.233 1.00 0.00 C ATOM 439 SG CYS A 28 25.587 16.758 -15.663 1.00 0.00 S ATOM 0 H CYS A 28 26.536 16.802 -12.798 1.00 0.00 H new ATOM 0 HA CYS A 28 25.446 19.114 -14.110 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.472 16.255 -13.597 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.559 17.406 -14.554 1.00 0.00 H new ATOM 444 N GLU A 29 23.729 20.092 -12.635 1.00 0.00 N ATOM 445 CA GLU A 29 22.902 20.942 -11.716 1.00 0.00 C ATOM 446 C GLU A 29 23.536 21.132 -10.311 1.00 0.00 C ATOM 447 O GLU A 29 23.456 22.257 -9.774 1.00 0.00 O ATOM 448 CB GLU A 29 21.395 20.515 -11.668 1.00 0.00 C ATOM 449 CG GLU A 29 20.364 21.565 -11.193 1.00 0.00 C ATOM 450 CD GLU A 29 18.947 21.008 -11.196 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.529 20.419 -10.176 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.244 21.158 -12.219 1.00 0.00 O ATOM 453 OXT GLU A 29 24.095 20.164 -9.751 1.00 0.00 O ATOM 0 H GLU A 29 23.942 20.576 -13.507 1.00 0.00 H new ATOM 0 HA GLU A 29 22.905 21.936 -12.164 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.107 20.191 -12.668 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.314 19.646 -11.015 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.621 21.898 -10.188 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.412 22.440 -11.841 1.00 0.00 H new TER 460 GLU A 29