USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 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 Set 1.1: A 5 TYR OH : rot -84:sc= 0.194 USER MOD Set 1.2: A 19 THR OG1 : rot 19:sc= 0.166 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 21:sc= -0.0215 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 6 THR OG1 : rot 180:sc= -0.171 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 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.016 18.477 -9.654 1.00 0.00 N ATOM 2 CA SER A 1 21.983 18.903 -10.683 1.00 0.00 C ATOM 3 C SER A 1 23.310 18.135 -10.515 1.00 0.00 C ATOM 4 O SER A 1 23.858 18.094 -9.407 1.00 0.00 O ATOM 5 CB SER A 1 22.213 20.414 -10.577 1.00 0.00 C ATOM 6 OG SER A 1 22.759 20.767 -9.311 1.00 0.00 O ATOM 0 H1 SER A 1 20.126 19.000 -9.776 1.00 0.00 H new ATOM 0 H2 SER A 1 20.834 17.457 -9.749 1.00 0.00 H new ATOM 0 H3 SER A 1 21.405 18.672 -8.710 1.00 0.00 H new ATOM 0 HA SER A 1 21.583 18.678 -11.671 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.888 20.738 -11.369 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.270 20.939 -10.728 1.00 0.00 H new ATOM 0 HG SER A 1 23.181 19.981 -8.906 1.00 0.00 H new ATOM 14 N LYS A 2 23.809 17.551 -11.626 1.00 0.00 N ATOM 15 CA LYS A 2 25.091 16.813 -11.687 1.00 0.00 C ATOM 16 C LYS A 2 25.836 17.461 -12.898 1.00 0.00 C ATOM 17 O LYS A 2 25.607 17.086 -14.056 1.00 0.00 O ATOM 18 CB LYS A 2 24.752 15.296 -11.813 1.00 0.00 C ATOM 19 CG LYS A 2 25.958 14.339 -11.724 1.00 0.00 C ATOM 20 CD LYS A 2 25.606 12.839 -11.859 1.00 0.00 C ATOM 21 CE LYS A 2 26.796 11.861 -11.769 1.00 0.00 C ATOM 22 NZ LYS A 2 27.581 11.753 -13.017 1.00 0.00 N ATOM 0 H LYS A 2 23.324 17.579 -12.523 1.00 0.00 H new ATOM 0 HA LYS A 2 25.741 16.877 -10.814 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.043 15.033 -11.028 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.249 15.131 -12.766 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.671 14.602 -12.505 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.459 14.496 -10.769 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.888 12.582 -11.080 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.106 12.687 -12.816 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.456 12.181 -10.963 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.422 10.873 -11.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.361 11.079 -12.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.966 11.418 -13.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.969 12.686 -13.265 1.00 0.00 H new ATOM 36 N TYR A 3 26.693 18.453 -12.585 1.00 0.00 N ATOM 37 CA TYR A 3 27.414 19.289 -13.586 1.00 0.00 C ATOM 38 C TYR A 3 28.719 18.596 -14.103 1.00 0.00 C ATOM 39 O TYR A 3 29.371 17.874 -13.339 1.00 0.00 O ATOM 40 CB TYR A 3 27.642 20.711 -12.973 1.00 0.00 C ATOM 41 CG TYR A 3 28.673 20.878 -11.828 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.034 20.904 -12.110 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.260 20.967 -10.507 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.958 21.007 -11.094 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.192 21.028 -9.492 1.00 0.00 C ATOM 46 CZ TYR A 3 30.540 21.063 -9.782 1.00 0.00 C ATOM 47 OH TYR A 3 31.459 21.157 -8.770 1.00 0.00 O ATOM 0 H TYR A 3 26.912 18.705 -11.621 1.00 0.00 H new ATOM 0 HA TYR A 3 26.807 19.406 -14.484 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.940 21.375 -13.784 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.680 21.069 -12.605 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.370 20.843 -13.135 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.206 20.989 -10.272 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.012 21.044 -11.326 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.864 21.048 -8.463 1.00 0.00 H new ATOM 0 HH TYR A 3 30.994 21.187 -7.908 1.00 0.00 H new ATOM 57 N GLU A 4 29.100 18.870 -15.373 1.00 0.00 N ATOM 58 CA GLU A 4 30.416 18.492 -15.968 1.00 0.00 C ATOM 59 C GLU A 4 30.851 19.748 -16.780 1.00 0.00 C ATOM 60 O GLU A 4 30.154 20.110 -17.737 1.00 0.00 O ATOM 61 CB GLU A 4 30.253 17.196 -16.819 1.00 0.00 C ATOM 62 CG GLU A 4 31.505 16.606 -17.507 1.00 0.00 C ATOM 63 CD GLU A 4 31.181 15.333 -18.286 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.735 14.313 -17.763 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.444 15.467 -19.624 1.00 0.00 O ATOM 0 H GLU A 4 28.497 19.367 -16.028 1.00 0.00 H new ATOM 0 HA GLU A 4 31.187 18.243 -15.239 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.835 16.425 -16.172 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.513 17.398 -17.593 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.930 17.347 -18.184 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.264 16.388 -16.755 1.00 0.00 H new ATOM 73 N TYR A 5 32.012 20.354 -16.426 1.00 0.00 N ATOM 74 CA TYR A 5 32.641 21.434 -17.251 1.00 0.00 C ATOM 75 C TYR A 5 34.158 21.221 -17.436 1.00 0.00 C ATOM 76 O TYR A 5 34.909 21.326 -16.463 1.00 0.00 O ATOM 77 CB TYR A 5 32.325 22.860 -16.763 1.00 0.00 C ATOM 78 CG TYR A 5 32.738 23.350 -15.356 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.938 23.073 -14.254 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.826 24.203 -15.193 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.227 23.625 -13.022 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.115 24.744 -13.957 1.00 0.00 C ATOM 83 CZ TYR A 5 33.319 24.452 -12.870 1.00 0.00 C ATOM 84 OH TYR A 5 33.591 25.013 -11.650 1.00 0.00 O ATOM 0 H TYR A 5 32.534 20.120 -15.582 1.00 0.00 H new ATOM 0 HA TYR A 5 32.172 21.346 -18.231 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.775 23.546 -17.480 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.245 22.986 -16.836 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.084 22.421 -14.362 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.449 24.443 -16.041 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.595 23.408 -12.174 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.967 25.398 -13.841 1.00 0.00 H new ATOM 0 HH TYR A 5 33.055 25.826 -11.537 1.00 0.00 H new ATOM 94 N THR A 6 34.589 20.969 -18.693 1.00 0.00 N ATOM 95 CA THR A 6 35.986 20.604 -19.029 1.00 0.00 C ATOM 96 C THR A 6 36.720 21.920 -19.405 1.00 0.00 C ATOM 97 O THR A 6 36.411 22.518 -20.443 1.00 0.00 O ATOM 98 CB THR A 6 35.976 19.527 -20.164 1.00 0.00 C ATOM 99 OG1 THR A 6 34.988 18.528 -19.928 1.00 0.00 O ATOM 100 CG2 THR A 6 37.293 18.759 -20.360 1.00 0.00 C ATOM 0 H THR A 6 33.976 21.013 -19.507 1.00 0.00 H new ATOM 0 HA THR A 6 36.521 20.148 -18.196 1.00 0.00 H new ATOM 0 HB THR A 6 35.778 20.124 -21.054 1.00 0.00 H new ATOM 0 HG1 THR A 6 35.006 17.872 -20.655 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.177 18.039 -21.170 1.00 0.00 H new ATOM 0 HG22 THR A 6 38.089 19.460 -20.609 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.548 18.233 -19.440 1.00 0.00 H new ATOM 108 N VAL A 7 37.677 22.328 -18.546 1.00 0.00 N ATOM 109 CA VAL A 7 38.543 23.524 -18.783 1.00 0.00 C ATOM 110 C VAL A 7 39.933 22.854 -19.113 1.00 0.00 C ATOM 111 O VAL A 7 40.548 22.469 -18.109 1.00 0.00 O ATOM 112 CB VAL A 7 38.473 24.618 -17.639 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.492 25.788 -17.793 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.061 25.248 -17.436 1.00 0.00 C ATOM 0 H VAL A 7 37.878 21.847 -17.670 1.00 0.00 H new ATOM 0 HA VAL A 7 38.229 24.174 -19.600 1.00 0.00 H new ATOM 0 HB VAL A 7 38.737 24.028 -16.761 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.371 26.487 -16.966 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.507 25.390 -17.786 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.312 26.306 -18.735 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.104 25.986 -16.635 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.743 25.733 -18.359 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.348 24.467 -17.172 1.00 0.00 H new HETATM 124 N DPR A 8 40.482 22.644 -20.381 1.00 0.00 N HETATM 125 CA DPR A 8 41.799 21.985 -20.582 1.00 0.00 C HETATM 126 CB DPR A 8 42.181 22.340 -22.027 1.00 0.00 C HETATM 127 CG DPR A 8 40.857 22.484 -22.755 1.00 0.00 C HETATM 128 CD DPR A 8 39.931 23.085 -21.697 1.00 0.00 C HETATM 129 C DPR A 8 41.738 20.454 -20.268 1.00 0.00 C HETATM 130 O DPR A 8 40.686 19.812 -20.382 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.946 23.134 -23.626 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.488 21.522 -23.111 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.907 22.736 -21.829 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.909 24.172 -21.768 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.757 23.264 -22.068 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.796 21.561 -22.476 1.00 0.00 H new HETATM 0 HA DPR A 8 42.569 22.332 -19.893 1.00 0.00 H new ATOM 138 N SER A 9 42.883 19.969 -19.793 1.00 0.00 N ATOM 139 CA SER A 9 43.021 18.620 -19.175 1.00 0.00 C ATOM 140 C SER A 9 42.345 18.404 -17.762 1.00 0.00 C ATOM 141 O SER A 9 42.664 17.391 -17.120 1.00 0.00 O ATOM 142 CB SER A 9 44.543 18.354 -19.093 1.00 0.00 C ATOM 143 OG SER A 9 45.142 18.321 -20.384 1.00 0.00 O ATOM 0 H SER A 9 43.758 20.493 -19.819 1.00 0.00 H new ATOM 0 HA SER A 9 42.474 17.916 -19.802 1.00 0.00 H new ATOM 0 HB2 SER A 9 45.016 19.130 -18.492 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.720 17.406 -18.585 1.00 0.00 H new ATOM 0 HG SER A 9 46.103 18.153 -20.294 1.00 0.00 H new ATOM 149 N TYR A 10 41.429 19.291 -17.263 1.00 0.00 N ATOM 150 CA TYR A 10 40.953 19.262 -15.855 1.00 0.00 C ATOM 151 C TYR A 10 39.414 19.413 -15.901 1.00 0.00 C ATOM 152 O TYR A 10 38.869 20.518 -16.019 1.00 0.00 O ATOM 153 CB TYR A 10 41.678 20.360 -15.015 1.00 0.00 C ATOM 154 CG TYR A 10 41.845 20.014 -13.522 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.870 20.358 -12.595 1.00 0.00 C ATOM 156 CD2 TYR A 10 42.980 19.333 -13.085 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.027 20.023 -11.265 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.130 19.002 -11.755 1.00 0.00 C ATOM 159 CZ TYR A 10 42.154 19.347 -10.844 1.00 0.00 C ATOM 160 OH TYR A 10 42.300 19.015 -9.523 1.00 0.00 O ATOM 0 H TYR A 10 41.009 20.034 -17.822 1.00 0.00 H new ATOM 0 HA TYR A 10 41.193 18.324 -15.354 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.663 20.539 -15.446 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.119 21.292 -15.099 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.986 20.889 -12.916 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.748 19.062 -13.794 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.263 20.291 -10.550 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.012 18.472 -11.427 1.00 0.00 H new ATOM 0 HH TYR A 10 43.149 18.541 -9.397 1.00 0.00 H new ATOM 170 N THR A 11 38.753 18.243 -15.833 1.00 0.00 N ATOM 171 CA THR A 11 37.280 18.082 -16.000 1.00 0.00 C ATOM 172 C THR A 11 36.616 18.374 -14.623 1.00 0.00 C ATOM 173 O THR A 11 36.894 17.636 -13.670 1.00 0.00 O ATOM 174 CB THR A 11 36.955 16.660 -16.566 1.00 0.00 C ATOM 175 OG1 THR A 11 37.832 16.331 -17.640 1.00 0.00 O ATOM 176 CG2 THR A 11 35.532 16.460 -17.129 1.00 0.00 C ATOM 0 H THR A 11 39.230 17.359 -15.657 1.00 0.00 H new ATOM 0 HA THR A 11 36.875 18.785 -16.728 1.00 0.00 H new ATOM 0 HB THR A 11 37.070 16.024 -15.688 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.614 15.438 -17.979 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.425 15.438 -17.492 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.800 16.645 -16.343 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.365 17.156 -17.951 1.00 0.00 H new ATOM 184 N PHE A 12 35.783 19.442 -14.538 1.00 0.00 N ATOM 185 CA PHE A 12 35.162 19.877 -13.254 1.00 0.00 C ATOM 186 C PHE A 12 33.773 19.187 -13.122 1.00 0.00 C ATOM 187 O PHE A 12 32.738 19.735 -13.530 1.00 0.00 O ATOM 188 CB PHE A 12 35.109 21.429 -13.186 1.00 0.00 C ATOM 189 CG PHE A 12 36.463 22.133 -12.946 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.276 22.488 -14.017 1.00 0.00 C ATOM 191 CD2 PHE A 12 36.892 22.403 -11.652 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.488 23.111 -13.788 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.101 23.031 -11.433 1.00 0.00 C ATOM 194 CZ PHE A 12 38.898 23.387 -12.500 1.00 0.00 C ATOM 0 H PHE A 12 35.524 20.018 -15.339 1.00 0.00 H new ATOM 0 HA PHE A 12 35.759 19.568 -12.396 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.687 21.802 -14.119 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.424 21.717 -12.389 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.960 22.277 -15.028 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.275 22.119 -10.812 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.118 23.383 -14.622 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.423 23.244 -10.424 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.843 23.882 -12.328 1.00 0.00 H new ATOM 204 N ARG A 13 33.787 17.957 -12.560 1.00 0.00 N ATOM 205 CA ARG A 13 32.564 17.142 -12.310 1.00 0.00 C ATOM 206 C ARG A 13 32.283 17.197 -10.783 1.00 0.00 C ATOM 207 O ARG A 13 33.201 16.975 -9.980 1.00 0.00 O ATOM 208 CB ARG A 13 32.737 15.646 -12.712 1.00 0.00 C ATOM 209 CG ARG A 13 32.799 15.345 -14.223 1.00 0.00 C ATOM 210 CD ARG A 13 32.937 13.861 -14.580 1.00 0.00 C ATOM 211 NE ARG A 13 33.026 13.696 -16.053 1.00 0.00 N ATOM 212 CZ ARG A 13 33.199 12.528 -16.724 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.321 11.311 -16.175 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.253 12.598 -18.041 1.00 0.00 N ATOM 0 H ARG A 13 34.647 17.495 -12.264 1.00 0.00 H new ATOM 0 HA ARG A 13 31.753 17.550 -12.912 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.651 15.272 -12.251 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.910 15.079 -12.284 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.896 15.735 -14.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.642 15.887 -14.652 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.826 13.446 -14.106 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.082 13.305 -14.195 1.00 0.00 H new ATOM 0 HE ARG A 13 32.950 14.543 -16.616 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.287 11.203 -15.161 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.448 10.493 -16.771 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.166 13.501 -18.508 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.382 11.749 -18.592 1.00 0.00 H new ATOM 228 N GLY A 14 31.010 17.434 -10.420 1.00 0.00 N ATOM 229 CA GLY A 14 30.567 17.434 -9.007 1.00 0.00 C ATOM 230 C GLY A 14 29.024 17.641 -8.800 1.00 0.00 C ATOM 231 O GLY A 14 28.435 18.170 -9.750 1.00 0.00 O ATOM 0 H GLY A 14 30.263 17.629 -11.087 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.857 16.488 -8.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.100 18.222 -8.474 1.00 0.00 H new ATOM 235 N PRO A 15 28.303 17.333 -7.653 1.00 0.00 N ATOM 236 CA PRO A 15 26.863 17.677 -7.507 1.00 0.00 C ATOM 237 C PRO A 15 26.626 19.151 -7.049 1.00 0.00 C ATOM 238 O PRO A 15 27.444 19.707 -6.305 1.00 0.00 O ATOM 239 CB PRO A 15 26.374 16.618 -6.506 1.00 0.00 C ATOM 240 CG PRO A 15 27.563 16.304 -5.600 1.00 0.00 C ATOM 241 CD PRO A 15 28.773 16.496 -6.510 1.00 0.00 C ATOM 0 HA PRO A 15 26.310 17.651 -8.446 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.531 16.992 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.032 15.722 -7.024 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.599 16.973 -4.740 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.512 15.287 -5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.588 16.986 -5.977 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.153 15.536 -6.860 1.00 0.00 H new ATOM 249 N GLY A 16 25.492 19.731 -7.496 1.00 0.00 N ATOM 250 CA GLY A 16 25.055 21.099 -7.118 1.00 0.00 C ATOM 251 C GLY A 16 25.787 22.170 -7.944 1.00 0.00 C ATOM 252 O GLY A 16 26.970 22.388 -7.674 1.00 0.00 O ATOM 0 H GLY A 16 24.847 19.263 -8.133 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.980 21.194 -7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.244 21.263 -6.057 1.00 0.00 H new ATOM 256 N CYS A 17 25.089 22.805 -8.909 1.00 0.00 N ATOM 257 CA CYS A 17 25.710 23.682 -9.941 1.00 0.00 C ATOM 258 C CYS A 17 26.192 25.075 -9.345 1.00 0.00 C ATOM 259 O CYS A 17 25.285 25.838 -8.982 1.00 0.00 O ATOM 260 CB CYS A 17 24.728 23.840 -11.098 1.00 0.00 C ATOM 261 SG CYS A 17 25.480 24.548 -12.567 1.00 0.00 S ATOM 0 H CYS A 17 24.076 22.728 -9.000 1.00 0.00 H new ATOM 0 HA CYS A 17 26.620 23.212 -10.313 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.308 22.865 -11.346 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.900 24.473 -10.780 1.00 0.00 H new ATOM 266 N PRO A 18 27.519 25.459 -9.174 1.00 0.00 N ATOM 267 CA PRO A 18 27.933 26.676 -8.412 1.00 0.00 C ATOM 268 C PRO A 18 28.270 27.956 -9.263 1.00 0.00 C ATOM 269 O PRO A 18 27.617 28.985 -9.064 1.00 0.00 O ATOM 270 CB PRO A 18 29.040 26.079 -7.511 1.00 0.00 C ATOM 271 CG PRO A 18 29.768 25.046 -8.377 1.00 0.00 C ATOM 272 CD PRO A 18 28.702 24.579 -9.369 1.00 0.00 C ATOM 0 HA PRO A 18 27.135 27.149 -7.839 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.725 26.854 -7.167 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.613 25.614 -6.623 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.624 25.486 -8.889 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.146 24.218 -7.778 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.070 24.647 -10.393 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.441 23.535 -9.193 1.00 0.00 H new ATOM 280 N THR A 19 29.276 27.869 -10.164 1.00 0.00 N ATOM 281 CA THR A 19 29.879 29.009 -10.901 1.00 0.00 C ATOM 282 C THR A 19 29.345 28.978 -12.365 1.00 0.00 C ATOM 283 O THR A 19 29.026 27.913 -12.912 1.00 0.00 O ATOM 284 CB THR A 19 31.440 28.913 -10.860 1.00 0.00 C ATOM 285 OG1 THR A 19 31.880 27.622 -11.266 1.00 0.00 O ATOM 286 CG2 THR A 19 32.139 29.285 -9.536 1.00 0.00 C ATOM 0 H THR A 19 29.705 26.976 -10.407 1.00 0.00 H new ATOM 0 HA THR A 19 29.601 29.955 -10.436 1.00 0.00 H new ATOM 0 HB THR A 19 31.742 29.690 -11.562 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.165 27.175 -11.765 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.217 29.173 -9.650 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.906 30.319 -9.280 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.788 28.626 -8.742 1.00 0.00 H new ATOM 294 N VAL A 20 29.220 30.180 -12.981 1.00 0.00 N ATOM 295 CA VAL A 20 28.876 30.373 -14.428 1.00 0.00 C ATOM 296 C VAL A 20 29.519 31.723 -14.856 1.00 0.00 C ATOM 297 O VAL A 20 28.908 32.795 -14.903 1.00 0.00 O ATOM 298 CB VAL A 20 27.375 30.149 -14.818 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.290 30.985 -14.091 1.00 0.00 C ATOM 300 CG2 VAL A 20 27.058 30.064 -16.337 1.00 0.00 C ATOM 0 H VAL A 20 29.356 31.061 -12.486 1.00 0.00 H new ATOM 0 HA VAL A 20 29.302 29.566 -15.024 1.00 0.00 H new ATOM 0 HB VAL A 20 27.288 29.145 -14.402 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.306 30.714 -14.472 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.332 30.784 -13.021 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.468 32.046 -14.268 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.988 29.908 -16.477 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.356 30.993 -16.823 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.607 29.232 -16.777 1.00 0.00 H new ATOM 310 N LYS A 21 30.774 31.502 -15.220 1.00 0.00 N ATOM 311 CA LYS A 21 31.680 32.476 -15.894 1.00 0.00 C ATOM 312 C LYS A 21 31.258 32.762 -17.394 1.00 0.00 C ATOM 313 O LYS A 21 30.566 31.886 -17.933 1.00 0.00 O ATOM 314 CB LYS A 21 33.159 32.006 -15.796 1.00 0.00 C ATOM 315 CG LYS A 21 33.847 32.185 -14.413 1.00 0.00 C ATOM 316 CD LYS A 21 35.245 31.542 -14.322 1.00 0.00 C ATOM 317 CE LYS A 21 35.986 31.713 -12.980 1.00 0.00 C ATOM 318 NZ LYS A 21 36.629 33.034 -12.817 1.00 0.00 N ATOM 0 H LYS A 21 31.228 30.604 -15.055 1.00 0.00 H new ATOM 0 HA LYS A 21 31.585 33.425 -15.365 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.202 30.951 -16.066 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.741 32.549 -16.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.933 33.250 -14.196 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.209 31.753 -13.642 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.146 30.476 -14.525 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.867 31.961 -15.113 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.280 31.560 -12.164 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.746 30.936 -12.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.107 33.076 -11.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.327 33.176 -13.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.906 33.780 -12.867 1.00 0.00 H new ATOM 332 N PRO A 22 31.609 33.890 -18.123 1.00 0.00 N ATOM 333 CA PRO A 22 30.953 34.250 -19.411 1.00 0.00 C ATOM 334 C PRO A 22 31.407 33.372 -20.612 1.00 0.00 C ATOM 335 O PRO A 22 32.380 33.688 -21.311 1.00 0.00 O ATOM 336 CB PRO A 22 31.194 35.769 -19.545 1.00 0.00 C ATOM 337 CG PRO A 22 31.610 36.206 -18.140 1.00 0.00 C ATOM 338 CD PRO A 22 32.429 35.034 -17.643 1.00 0.00 C ATOM 0 HA PRO A 22 29.884 34.036 -19.418 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.972 35.986 -20.277 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.294 36.288 -19.874 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.194 37.126 -18.161 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.745 36.392 -17.503 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.434 35.026 -18.064 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.537 35.037 -16.558 1.00 0.00 H new HETATM 346 N DAL A 23 30.660 32.263 -20.820 1.00 0.00 N HETATM 347 CA DAL A 23 30.768 31.388 -22.028 1.00 0.00 C HETATM 348 CB DAL A 23 29.533 31.648 -22.907 1.00 0.00 C HETATM 349 C DAL A 23 30.912 29.854 -21.830 1.00 0.00 C HETATM 350 O DAL A 23 31.401 29.225 -22.776 1.00 0.00 O HETATM 0 HB3 DAL A 23 28.630 31.408 -22.346 1.00 0.00 H new HETATM 0 HB2 DAL A 23 29.510 32.697 -23.201 1.00 0.00 H new HETATM 0 HB1 DAL A 23 29.583 31.023 -23.798 1.00 0.00 H new HETATM 0 HA DAL A 23 31.722 31.673 -22.471 1.00 0.00 H new ATOM 356 N ILE A 24 30.479 29.243 -20.699 1.00 0.00 N ATOM 357 CA ILE A 24 30.444 27.766 -20.501 1.00 0.00 C ATOM 358 C ILE A 24 28.928 27.403 -20.701 1.00 0.00 C ATOM 359 O ILE A 24 28.009 28.072 -20.207 1.00 0.00 O ATOM 360 CB ILE A 24 31.037 27.208 -19.133 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.374 27.873 -18.610 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.209 25.644 -19.202 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.631 27.737 -17.103 1.00 0.00 C ATOM 0 H ILE A 24 30.141 29.763 -19.890 1.00 0.00 H new ATOM 0 HA ILE A 24 31.116 27.282 -21.209 1.00 0.00 H new ATOM 0 HB ILE A 24 30.287 27.494 -18.395 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.214 27.431 -19.146 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.356 28.933 -18.864 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.615 25.281 -18.258 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.240 25.179 -19.383 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.891 25.388 -20.013 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.571 28.226 -16.849 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.817 28.207 -16.551 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.688 26.681 -16.837 1.00 0.00 H new ATOM 375 N SER A 25 28.759 26.260 -21.374 1.00 0.00 N ATOM 376 CA SER A 25 27.483 25.537 -21.483 1.00 0.00 C ATOM 377 C SER A 25 27.637 24.327 -20.518 1.00 0.00 C ATOM 378 O SER A 25 28.219 23.298 -20.890 1.00 0.00 O ATOM 379 CB SER A 25 27.333 25.190 -22.973 1.00 0.00 C ATOM 380 OG SER A 25 26.122 24.479 -23.184 1.00 0.00 O ATOM 0 H SER A 25 29.522 25.799 -21.870 1.00 0.00 H new ATOM 0 HA SER A 25 26.577 26.071 -21.197 1.00 0.00 H new ATOM 0 HB2 SER A 25 27.338 26.102 -23.570 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.180 24.588 -23.302 1.00 0.00 H new ATOM 0 HG SER A 25 26.031 24.262 -24.135 1.00 0.00 H new ATOM 386 N LEU A 26 27.161 24.488 -19.254 1.00 0.00 N ATOM 387 CA LEU A 26 27.301 23.459 -18.176 1.00 0.00 C ATOM 388 C LEU A 26 26.329 22.252 -18.405 1.00 0.00 C ATOM 389 O LEU A 26 25.280 22.418 -19.041 1.00 0.00 O ATOM 390 CB LEU A 26 27.068 24.087 -16.746 1.00 0.00 C ATOM 391 CG LEU A 26 27.947 25.179 -16.043 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.433 24.835 -15.832 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.790 26.591 -16.650 1.00 0.00 C ATOM 0 H LEU A 26 26.671 25.329 -18.950 1.00 0.00 H new ATOM 0 HA LEU A 26 28.324 23.085 -18.223 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.059 24.499 -16.771 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.050 23.242 -16.058 1.00 0.00 H new ATOM 0 HG LEU A 26 27.516 25.187 -15.042 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.933 25.668 -15.338 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.515 23.943 -15.212 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.904 24.650 -16.797 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.428 27.292 -16.112 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.080 26.570 -17.701 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.751 26.909 -16.567 1.00 0.00 H new ATOM 405 N ARG A 27 26.680 21.057 -17.862 1.00 0.00 N ATOM 406 CA ARG A 27 25.735 19.878 -17.792 1.00 0.00 C ATOM 407 C ARG A 27 24.896 19.827 -16.469 1.00 0.00 C ATOM 408 O ARG A 27 24.599 18.776 -15.884 1.00 0.00 O ATOM 409 CB ARG A 27 26.509 18.558 -18.108 1.00 0.00 C ATOM 410 CG ARG A 27 26.988 18.329 -19.567 1.00 0.00 C ATOM 411 CD ARG A 27 25.984 17.682 -20.538 1.00 0.00 C ATOM 412 NE ARG A 27 26.602 17.513 -21.877 1.00 0.00 N ATOM 413 CZ ARG A 27 25.965 17.134 -23.016 1.00 0.00 C ATOM 414 NH1 ARG A 27 24.662 16.842 -23.134 1.00 0.00 N ATOM 415 NH2 ARG A 27 26.699 17.045 -24.109 1.00 0.00 N ATOM 0 H ARG A 27 27.601 20.871 -17.465 1.00 0.00 H new ATOM 0 HA ARG A 27 24.976 20.005 -18.564 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.384 18.520 -17.459 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.869 17.720 -17.831 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.287 19.292 -19.981 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.881 17.704 -19.537 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.666 16.714 -20.152 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.092 18.303 -20.617 1.00 0.00 H new ATOM 0 HE ARG A 27 27.602 17.700 -21.949 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.052 16.895 -22.319 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.281 16.566 -24.039 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.696 17.257 -24.072 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.269 16.765 -24.991 1.00 0.00 H new ATOM 429 N CYS A 28 24.414 21.031 -16.133 1.00 0.00 N ATOM 430 CA CYS A 28 23.651 21.370 -14.926 1.00 0.00 C ATOM 431 C CYS A 28 22.151 21.060 -15.129 1.00 0.00 C ATOM 432 O CYS A 28 21.554 21.517 -16.109 1.00 0.00 O ATOM 433 CB CYS A 28 23.862 22.860 -14.600 1.00 0.00 C ATOM 434 SG CYS A 28 25.522 23.101 -13.948 1.00 0.00 S ATOM 0 H CYS A 28 24.555 21.843 -16.734 1.00 0.00 H new ATOM 0 HA CYS A 28 24.005 20.766 -14.090 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.721 23.463 -15.497 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.122 23.193 -13.872 1.00 0.00 H new ATOM 439 N GLU A 29 21.553 20.283 -14.186 1.00 0.00 N ATOM 440 CA GLU A 29 20.110 19.850 -14.164 1.00 0.00 C ATOM 441 C GLU A 29 19.694 19.088 -15.446 1.00 0.00 C ATOM 442 O GLU A 29 19.665 19.709 -16.531 1.00 0.00 O ATOM 443 CB GLU A 29 19.118 21.003 -13.784 1.00 0.00 C ATOM 444 CG GLU A 29 17.748 20.608 -13.190 1.00 0.00 C ATOM 445 CD GLU A 29 16.883 21.826 -12.897 1.00 0.00 C ATOM 446 OE1 GLU A 29 15.974 22.206 -13.634 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.241 22.438 -11.725 1.00 0.00 O ATOM 448 OXT GLU A 29 19.401 17.876 -15.360 1.00 0.00 O ATOM 0 H GLU A 29 22.073 19.922 -13.386 1.00 0.00 H new ATOM 0 HA GLU A 29 20.034 19.130 -13.349 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.619 21.653 -13.067 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.936 21.597 -14.680 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.226 19.951 -13.886 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.900 20.042 -12.271 1.00 0.00 H new TER 456 GLU A 29