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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 131:sc= 0.319 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 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.128 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 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 21.154 16.891 -9.012 1.00 0.00 N ATOM 2 CA SER A 1 22.075 17.742 -9.786 1.00 0.00 C ATOM 3 C SER A 1 23.496 17.140 -9.727 1.00 0.00 C ATOM 4 O SER A 1 24.007 16.872 -8.632 1.00 0.00 O ATOM 5 CB SER A 1 22.058 19.158 -9.200 1.00 0.00 C ATOM 6 OG SER A 1 22.888 20.018 -9.969 1.00 0.00 O ATOM 0 H1 SER A 1 20.196 17.293 -9.049 1.00 0.00 H new ATOM 0 H2 SER A 1 21.143 15.933 -9.417 1.00 0.00 H new ATOM 0 H3 SER A 1 21.472 16.845 -8.023 1.00 0.00 H new ATOM 0 HA SER A 1 21.762 17.790 -10.829 1.00 0.00 H new ATOM 0 HB2 SER A 1 21.038 19.542 -9.187 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.404 19.136 -8.166 1.00 0.00 H new ATOM 0 HG SER A 1 22.400 20.841 -10.180 1.00 0.00 H new ATOM 14 N LYS A 2 24.110 16.944 -10.915 1.00 0.00 N ATOM 15 CA LYS A 2 25.506 16.449 -11.061 1.00 0.00 C ATOM 16 C LYS A 2 26.014 17.171 -12.338 1.00 0.00 C ATOM 17 O LYS A 2 25.672 16.783 -13.464 1.00 0.00 O ATOM 18 CB LYS A 2 25.619 14.897 -11.182 1.00 0.00 C ATOM 19 CG LYS A 2 25.402 14.079 -9.880 1.00 0.00 C ATOM 20 CD LYS A 2 25.538 12.535 -9.983 1.00 0.00 C ATOM 21 CE LYS A 2 24.334 11.720 -10.518 1.00 0.00 C ATOM 22 NZ LYS A 2 23.233 11.570 -9.544 1.00 0.00 N ATOM 0 H LYS A 2 23.652 17.125 -11.808 1.00 0.00 H new ATOM 0 HA LYS A 2 26.101 16.667 -10.174 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.892 14.559 -11.921 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.607 14.657 -11.574 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.116 14.432 -9.136 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.406 14.306 -9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.394 12.320 -10.622 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.779 12.157 -8.990 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.949 12.205 -11.415 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.681 10.730 -10.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.465 11.015 -9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.584 11.080 -8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.875 12.509 -9.278 1.00 0.00 H new ATOM 36 N TYR A 3 26.791 18.255 -12.129 1.00 0.00 N ATOM 37 CA TYR A 3 27.362 19.099 -13.217 1.00 0.00 C ATOM 38 C TYR A 3 28.719 18.507 -13.725 1.00 0.00 C ATOM 39 O TYR A 3 29.501 17.998 -12.914 1.00 0.00 O ATOM 40 CB TYR A 3 27.439 20.584 -12.729 1.00 0.00 C ATOM 41 CG TYR A 3 28.521 20.967 -11.688 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.836 21.170 -12.093 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.213 21.068 -10.340 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.819 21.454 -11.172 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.206 21.331 -9.418 1.00 0.00 C ATOM 46 CZ TYR A 3 30.507 21.534 -9.831 1.00 0.00 C ATOM 47 OH TYR A 3 31.486 21.802 -8.911 1.00 0.00 O ATOM 0 H TYR A 3 27.046 18.577 -11.195 1.00 0.00 H new ATOM 0 HA TYR A 3 26.712 19.094 -14.092 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.586 21.214 -13.606 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.468 20.845 -12.309 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.089 21.104 -13.141 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.193 20.940 -10.010 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.835 21.614 -11.500 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.963 21.378 -8.367 1.00 0.00 H new ATOM 0 HH TYR A 3 31.094 21.824 -8.013 1.00 0.00 H new ATOM 57 N GLU A 4 28.998 18.639 -15.042 1.00 0.00 N ATOM 58 CA GLU A 4 30.312 18.299 -15.666 1.00 0.00 C ATOM 59 C GLU A 4 30.644 19.480 -16.622 1.00 0.00 C ATOM 60 O GLU A 4 29.850 19.758 -17.531 1.00 0.00 O ATOM 61 CB GLU A 4 30.206 16.914 -16.373 1.00 0.00 C ATOM 62 CG GLU A 4 31.469 16.345 -17.062 1.00 0.00 C ATOM 63 CD GLU A 4 31.256 14.932 -17.587 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.666 13.925 -17.012 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.557 14.924 -18.766 1.00 0.00 O ATOM 0 H GLU A 4 28.315 18.988 -15.714 1.00 0.00 H new ATOM 0 HA GLU A 4 31.124 18.190 -14.947 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.875 16.187 -15.632 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.420 16.983 -17.125 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.755 16.997 -17.887 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.298 16.346 -16.354 1.00 0.00 H new ATOM 73 N TYR A 5 31.838 20.100 -16.448 1.00 0.00 N ATOM 74 CA TYR A 5 32.385 21.096 -17.422 1.00 0.00 C ATOM 75 C TYR A 5 33.884 20.875 -17.693 1.00 0.00 C ATOM 76 O TYR A 5 34.693 21.062 -16.780 1.00 0.00 O ATOM 77 CB TYR A 5 32.093 22.558 -17.035 1.00 0.00 C ATOM 78 CG TYR A 5 32.667 23.189 -15.745 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.994 23.061 -14.537 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.811 23.978 -15.793 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.447 23.715 -13.408 1.00 0.00 C ATOM 82 CE2 TYR A 5 34.262 24.627 -14.660 1.00 0.00 C ATOM 83 CZ TYR A 5 33.581 24.498 -13.469 1.00 0.00 C ATOM 84 OH TYR A 5 34.020 25.157 -12.351 1.00 0.00 O ATOM 0 H TYR A 5 32.445 19.932 -15.645 1.00 0.00 H new ATOM 0 HA TYR A 5 31.848 20.916 -18.353 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.430 23.178 -17.866 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.009 22.659 -16.981 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.109 22.445 -14.480 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.351 24.084 -16.722 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.912 23.613 -12.475 1.00 0.00 H new ATOM 0 HE2 TYR A 5 35.151 25.238 -14.708 1.00 0.00 H new ATOM 0 HH TYR A 5 34.832 25.662 -12.567 1.00 0.00 H new ATOM 94 N THR A 6 34.244 20.522 -18.949 1.00 0.00 N ATOM 95 CA THR A 6 35.627 20.148 -19.325 1.00 0.00 C ATOM 96 C THR A 6 36.333 21.433 -19.832 1.00 0.00 C ATOM 97 O THR A 6 35.927 21.993 -20.856 1.00 0.00 O ATOM 98 CB THR A 6 35.595 18.987 -20.370 1.00 0.00 C ATOM 99 OG1 THR A 6 34.653 17.985 -19.997 1.00 0.00 O ATOM 100 CG2 THR A 6 36.926 18.240 -20.570 1.00 0.00 C ATOM 0 H THR A 6 33.586 20.489 -19.728 1.00 0.00 H new ATOM 0 HA THR A 6 36.196 19.763 -18.479 1.00 0.00 H new ATOM 0 HB THR A 6 35.336 19.502 -21.295 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.652 17.271 -20.668 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.794 17.455 -21.315 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.688 18.940 -20.911 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.239 17.795 -19.625 1.00 0.00 H new ATOM 108 N VAL A 7 37.397 21.831 -19.105 1.00 0.00 N ATOM 109 CA VAL A 7 38.329 22.926 -19.519 1.00 0.00 C ATOM 110 C VAL A 7 39.573 22.082 -20.021 1.00 0.00 C ATOM 111 O VAL A 7 40.291 21.654 -19.106 1.00 0.00 O ATOM 112 CB VAL A 7 38.572 24.036 -18.417 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.631 25.108 -18.811 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.284 24.791 -17.962 1.00 0.00 C ATOM 0 H VAL A 7 37.644 21.408 -18.210 1.00 0.00 H new ATOM 0 HA VAL A 7 37.955 23.593 -20.296 1.00 0.00 H new ATOM 0 HB VAL A 7 38.950 23.441 -17.586 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.737 25.830 -18.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.590 24.623 -18.992 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.308 25.623 -19.716 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.544 25.532 -17.206 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.833 25.290 -18.819 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.574 24.079 -17.542 1.00 0.00 H new HETATM 124 N DPR A 8 39.866 21.732 -21.341 1.00 0.00 N HETATM 125 CA DPR A 8 41.079 20.959 -21.722 1.00 0.00 C HETATM 126 CB DPR A 8 41.069 20.912 -23.257 1.00 0.00 C HETATM 127 CG DPR A 8 40.370 22.204 -23.623 1.00 0.00 C HETATM 128 CD DPR A 8 39.265 22.316 -22.573 1.00 0.00 C HETATM 129 C DPR A 8 41.181 19.549 -21.107 1.00 0.00 C HETATM 130 O DPR A 8 40.194 18.813 -21.016 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.050 23.055 -23.583 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.963 22.169 -24.633 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.371 21.771 -22.876 1.00 0.00 H new HETATM 0 HD2 DPR A 8 38.968 23.353 -22.417 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.078 20.867 -23.668 1.00 0.00 H new HETATM 0 HB2 DPR A 8 40.532 20.041 -23.632 1.00 0.00 H new HETATM 0 HA DPR A 8 41.962 21.456 -21.320 1.00 0.00 H new ATOM 138 N SER A 9 42.406 19.293 -20.649 1.00 0.00 N ATOM 139 CA SER A 9 42.752 18.124 -19.794 1.00 0.00 C ATOM 140 C SER A 9 42.139 18.051 -18.347 1.00 0.00 C ATOM 141 O SER A 9 42.454 17.079 -17.644 1.00 0.00 O ATOM 142 CB SER A 9 44.296 18.122 -19.683 1.00 0.00 C ATOM 143 OG SER A 9 44.915 17.974 -20.956 1.00 0.00 O ATOM 0 H SER A 9 43.206 19.890 -20.856 1.00 0.00 H new ATOM 0 HA SER A 9 42.310 17.257 -20.285 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.629 19.052 -19.222 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.613 17.311 -19.028 1.00 0.00 H new ATOM 0 HG SER A 9 45.889 17.979 -20.849 1.00 0.00 H new ATOM 149 N TYR A 10 41.304 19.026 -17.883 1.00 0.00 N ATOM 150 CA TYR A 10 40.906 19.147 -16.457 1.00 0.00 C ATOM 151 C TYR A 10 39.365 19.283 -16.410 1.00 0.00 C ATOM 152 O TYR A 10 38.793 20.368 -16.574 1.00 0.00 O ATOM 153 CB TYR A 10 41.672 20.336 -15.809 1.00 0.00 C ATOM 154 CG TYR A 10 41.810 20.245 -14.276 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.909 19.604 -13.710 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.850 20.798 -13.439 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.040 19.514 -12.341 1.00 0.00 C ATOM 158 CE2 TYR A 10 40.986 20.704 -12.069 1.00 0.00 C ATOM 159 CZ TYR A 10 42.079 20.065 -11.518 1.00 0.00 C ATOM 160 OH TYR A 10 42.207 19.975 -10.157 1.00 0.00 O ATOM 0 H TYR A 10 40.894 19.741 -18.484 1.00 0.00 H new ATOM 0 HA TYR A 10 41.175 18.268 -15.872 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.668 20.393 -16.248 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.158 21.264 -16.061 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.665 19.174 -14.349 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.994 21.303 -13.862 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.895 19.012 -11.912 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.233 21.133 -11.424 1.00 0.00 H new ATOM 0 HH TYR A 10 41.445 20.416 -9.727 1.00 0.00 H new ATOM 170 N THR A 11 38.732 18.114 -16.204 1.00 0.00 N ATOM 171 CA THR A 11 37.253 17.922 -16.245 1.00 0.00 C ATOM 172 C THR A 11 36.673 18.321 -14.856 1.00 0.00 C ATOM 173 O THR A 11 37.061 17.695 -13.862 1.00 0.00 O ATOM 174 CB THR A 11 36.920 16.451 -16.660 1.00 0.00 C ATOM 175 OG1 THR A 11 37.707 16.055 -17.780 1.00 0.00 O ATOM 176 CG2 THR A 11 35.459 16.166 -17.071 1.00 0.00 C ATOM 0 H THR A 11 39.237 17.252 -15.999 1.00 0.00 H new ATOM 0 HA THR A 11 36.787 18.560 -16.996 1.00 0.00 H new ATOM 0 HB THR A 11 37.130 15.896 -15.746 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.487 15.132 -18.025 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.354 15.114 -17.336 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.795 16.398 -16.238 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.195 16.784 -17.929 1.00 0.00 H new ATOM 184 N PHE A 12 35.774 19.338 -14.807 1.00 0.00 N ATOM 185 CA PHE A 12 35.181 19.819 -13.528 1.00 0.00 C ATOM 186 C PHE A 12 33.828 19.079 -13.310 1.00 0.00 C ATOM 187 O PHE A 12 32.758 19.559 -13.713 1.00 0.00 O ATOM 188 CB PHE A 12 35.047 21.364 -13.533 1.00 0.00 C ATOM 189 CG PHE A 12 36.363 22.159 -13.410 1.00 0.00 C ATOM 190 CD1 PHE A 12 36.872 22.488 -12.159 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.046 22.572 -14.548 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.028 23.232 -12.047 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.201 23.320 -14.427 1.00 0.00 C ATOM 194 CZ PHE A 12 38.691 23.651 -13.181 1.00 0.00 C ATOM 0 H PHE A 12 35.444 19.839 -15.632 1.00 0.00 H new ATOM 0 HA PHE A 12 35.832 19.587 -12.685 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.551 21.662 -14.456 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.392 21.654 -12.711 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.358 22.159 -11.268 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.674 22.308 -15.527 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.414 23.486 -11.071 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.724 23.648 -15.314 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.593 24.238 -13.094 1.00 0.00 H new ATOM 204 N ARG A 13 33.909 17.892 -12.669 1.00 0.00 N ATOM 205 CA ARG A 13 32.722 17.090 -12.261 1.00 0.00 C ATOM 206 C ARG A 13 32.505 17.348 -10.745 1.00 0.00 C ATOM 207 O ARG A 13 33.458 17.248 -9.959 1.00 0.00 O ATOM 208 CB ARG A 13 32.933 15.562 -12.473 1.00 0.00 C ATOM 209 CG ARG A 13 32.895 15.062 -13.938 1.00 0.00 C ATOM 210 CD ARG A 13 33.083 13.552 -14.171 1.00 0.00 C ATOM 211 NE ARG A 13 31.856 12.751 -13.890 1.00 0.00 N ATOM 212 CZ ARG A 13 31.809 11.430 -13.574 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.862 10.610 -13.447 1.00 0.00 N ATOM 214 NH2 ARG A 13 30.614 10.906 -13.373 1.00 0.00 N ATOM 0 H ARG A 13 34.797 17.458 -12.417 1.00 0.00 H new ATOM 0 HA ARG A 13 31.869 17.388 -12.870 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.895 15.286 -12.042 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.167 15.029 -11.909 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.938 15.354 -14.370 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.670 15.589 -14.495 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.387 13.387 -15.205 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.895 13.193 -13.539 1.00 0.00 H new ATOM 0 HE ARG A 13 30.964 13.244 -13.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.807 10.967 -13.592 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.719 9.629 -13.205 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.781 11.488 -13.457 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.524 9.919 -13.133 1.00 0.00 H new ATOM 228 N GLY A 14 31.244 17.622 -10.364 1.00 0.00 N ATOM 229 CA GLY A 14 30.867 17.867 -8.953 1.00 0.00 C ATOM 230 C GLY A 14 29.323 17.981 -8.687 1.00 0.00 C ATOM 231 O GLY A 14 28.643 18.281 -9.677 1.00 0.00 O ATOM 0 H GLY A 14 30.462 17.680 -11.016 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.267 17.059 -8.341 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.347 18.787 -8.619 1.00 0.00 H new ATOM 235 N PRO A 15 28.693 17.818 -7.460 1.00 0.00 N ATOM 236 CA PRO A 15 27.231 18.035 -7.282 1.00 0.00 C ATOM 237 C PRO A 15 26.849 19.531 -7.045 1.00 0.00 C ATOM 238 O PRO A 15 27.642 20.289 -6.474 1.00 0.00 O ATOM 239 CB PRO A 15 26.909 17.102 -6.103 1.00 0.00 C ATOM 240 CG PRO A 15 28.160 17.060 -5.228 1.00 0.00 C ATOM 241 CD PRO A 15 29.302 17.239 -6.225 1.00 0.00 C ATOM 0 HA PRO A 15 26.643 17.807 -8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 15 26.053 17.472 -5.538 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.650 16.104 -6.457 1.00 0.00 H new ATOM 0 HG2 PRO A 15 28.153 17.853 -4.480 1.00 0.00 H new ATOM 0 HG3 PRO A 15 28.242 16.115 -4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 15 30.069 17.901 -5.823 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.784 16.285 -6.439 1.00 0.00 H new ATOM 249 N GLY A 16 25.619 19.902 -7.469 1.00 0.00 N ATOM 250 CA GLY A 16 25.017 21.234 -7.209 1.00 0.00 C ATOM 251 C GLY A 16 25.578 22.320 -8.143 1.00 0.00 C ATOM 252 O GLY A 16 26.799 22.491 -8.156 1.00 0.00 O ATOM 0 H GLY A 16 25.011 19.283 -8.005 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.936 21.173 -7.335 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.202 21.518 -6.173 1.00 0.00 H new ATOM 256 N CYS A 17 24.707 23.047 -8.880 1.00 0.00 N ATOM 257 CA CYS A 17 25.120 23.973 -9.976 1.00 0.00 C ATOM 258 C CYS A 17 25.792 25.277 -9.354 1.00 0.00 C ATOM 259 O CYS A 17 25.011 25.995 -8.711 1.00 0.00 O ATOM 260 CB CYS A 17 23.914 24.331 -10.882 1.00 0.00 C ATOM 261 SG CYS A 17 22.860 22.926 -11.319 1.00 0.00 S ATOM 0 H CYS A 17 23.698 23.013 -8.737 1.00 0.00 H new ATOM 0 HA CYS A 17 25.857 23.473 -10.605 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.306 25.081 -10.376 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.287 24.788 -11.799 1.00 0.00 H new ATOM 266 N PRO A 18 27.135 25.639 -9.420 1.00 0.00 N ATOM 267 CA PRO A 18 27.710 26.745 -8.597 1.00 0.00 C ATOM 268 C PRO A 18 27.828 28.147 -9.288 1.00 0.00 C ATOM 269 O PRO A 18 27.192 29.091 -8.807 1.00 0.00 O ATOM 270 CB PRO A 18 28.991 26.074 -8.052 1.00 0.00 C ATOM 271 CG PRO A 18 29.501 25.193 -9.192 1.00 0.00 C ATOM 272 CD PRO A 18 28.243 24.809 -9.972 1.00 0.00 C ATOM 0 HA PRO A 18 27.059 27.096 -7.796 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.734 26.819 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.777 25.481 -7.163 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.210 25.730 -9.822 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.017 24.311 -8.812 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.375 24.996 -11.038 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.026 23.747 -9.860 1.00 0.00 H new ATOM 280 N THR A 19 28.614 28.260 -10.382 1.00 0.00 N ATOM 281 CA THR A 19 29.022 29.545 -11.011 1.00 0.00 C ATOM 282 C THR A 19 28.832 29.422 -12.560 1.00 0.00 C ATOM 283 O THR A 19 28.862 28.318 -13.121 1.00 0.00 O ATOM 284 CB THR A 19 30.509 29.864 -10.634 1.00 0.00 C ATOM 285 OG1 THR A 19 31.354 28.739 -10.857 1.00 0.00 O ATOM 286 CG2 THR A 19 30.775 30.415 -9.219 1.00 0.00 C ATOM 0 H THR A 19 28.993 27.446 -10.866 1.00 0.00 H new ATOM 0 HA THR A 19 28.406 30.368 -10.648 1.00 0.00 H new ATOM 0 HB THR A 19 30.746 30.687 -11.308 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.275 28.969 -10.615 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.843 30.591 -9.092 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.234 31.352 -9.086 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.436 29.692 -8.477 1.00 0.00 H new ATOM 294 N VAL A 20 28.612 30.574 -13.238 1.00 0.00 N ATOM 295 CA VAL A 20 28.632 30.711 -14.706 1.00 0.00 C ATOM 296 C VAL A 20 29.331 32.093 -15.009 1.00 0.00 C ATOM 297 O VAL A 20 28.702 33.116 -15.310 1.00 0.00 O ATOM 298 CB VAL A 20 27.264 30.511 -15.434 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.795 29.044 -15.597 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.052 31.416 -15.064 1.00 0.00 C ATOM 0 H VAL A 20 28.411 31.454 -12.762 1.00 0.00 H new ATOM 0 HA VAL A 20 29.197 29.882 -15.133 1.00 0.00 H new ATOM 0 HB VAL A 20 27.596 30.895 -16.399 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.836 29.024 -16.115 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.532 28.489 -16.177 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.686 28.585 -14.614 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.190 31.135 -15.669 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.812 31.289 -14.008 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.305 32.459 -15.256 1.00 0.00 H new ATOM 310 N LYS A 21 30.659 32.004 -14.969 1.00 0.00 N ATOM 311 CA LYS A 21 31.617 33.048 -15.425 1.00 0.00 C ATOM 312 C LYS A 21 31.777 33.026 -16.995 1.00 0.00 C ATOM 313 O LYS A 21 31.533 31.945 -17.553 1.00 0.00 O ATOM 314 CB LYS A 21 33.012 32.913 -14.731 1.00 0.00 C ATOM 315 CG LYS A 21 33.173 33.046 -13.188 1.00 0.00 C ATOM 316 CD LYS A 21 32.983 34.459 -12.585 1.00 0.00 C ATOM 317 CE LYS A 21 33.189 34.590 -11.062 1.00 0.00 C ATOM 318 NZ LYS A 21 34.610 34.656 -10.661 1.00 0.00 N ATOM 0 H LYS A 21 31.131 31.176 -14.606 1.00 0.00 H new ATOM 0 HA LYS A 21 31.197 34.010 -15.131 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.409 31.936 -15.007 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.663 33.661 -15.182 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.457 32.375 -12.713 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.168 32.693 -12.919 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.675 35.138 -13.083 1.00 0.00 H new ATOM 0 HD3 LYS A 21 31.975 34.799 -12.824 1.00 0.00 H new ATOM 0 HE2 LYS A 21 32.679 35.487 -10.711 1.00 0.00 H new ATOM 0 HE3 LYS A 21 32.719 33.741 -10.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.675 34.743 -9.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.098 33.790 -10.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.059 35.482 -11.107 1.00 0.00 H new ATOM 332 N PRO A 22 32.179 34.103 -17.776 1.00 0.00 N ATOM 333 CA PRO A 22 32.049 34.116 -19.261 1.00 0.00 C ATOM 334 C PRO A 22 33.081 33.183 -19.941 1.00 0.00 C ATOM 335 O PRO A 22 34.288 33.410 -19.811 1.00 0.00 O ATOM 336 CB PRO A 22 32.162 35.606 -19.635 1.00 0.00 C ATOM 337 CG PRO A 22 31.887 36.333 -18.315 1.00 0.00 C ATOM 338 CD PRO A 22 32.563 35.453 -17.289 1.00 0.00 C ATOM 0 HA PRO A 22 31.104 33.709 -19.620 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.150 35.847 -20.027 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.439 35.882 -20.403 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.301 37.341 -18.317 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.818 36.428 -18.123 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.644 35.594 -17.273 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.202 35.645 -16.279 1.00 0.00 H new HETATM 346 N DAL A 23 32.572 32.133 -20.634 1.00 0.00 N HETATM 347 CA DAL A 23 33.379 30.984 -21.150 1.00 0.00 C HETATM 348 CB DAL A 23 34.151 31.323 -22.454 1.00 0.00 C HETATM 349 C DAL A 23 32.443 29.738 -21.297 1.00 0.00 C HETATM 350 O DAL A 23 32.077 29.326 -22.409 1.00 0.00 O HETATM 0 HB3 DAL A 23 33.443 31.606 -23.233 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.835 32.151 -22.267 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.717 30.450 -22.779 1.00 0.00 H new HETATM 0 HA DAL A 23 34.163 30.751 -20.429 1.00 0.00 H new ATOM 356 N ILE A 24 32.023 29.142 -20.145 1.00 0.00 N ATOM 357 CA ILE A 24 31.301 27.833 -20.068 1.00 0.00 C ATOM 358 C ILE A 24 29.837 28.033 -20.622 1.00 0.00 C ATOM 359 O ILE A 24 29.146 29.007 -20.302 1.00 0.00 O ATOM 360 CB ILE A 24 31.289 27.120 -18.635 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.587 27.240 -17.735 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.856 25.600 -18.751 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.350 27.086 -16.223 1.00 0.00 C ATOM 0 H ILE A 24 32.178 29.562 -19.228 1.00 0.00 H new ATOM 0 HA ILE A 24 31.868 27.137 -20.685 1.00 0.00 H new ATOM 0 HB ILE A 24 30.545 27.708 -18.097 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.302 26.482 -18.054 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.048 28.211 -17.918 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.858 25.145 -17.761 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.854 25.538 -19.177 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.557 25.070 -19.395 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.298 27.184 -15.694 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.663 27.860 -15.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.921 26.105 -16.020 1.00 0.00 H new ATOM 375 N SER A 25 29.443 27.018 -21.399 1.00 0.00 N ATOM 376 CA SER A 25 28.045 26.757 -21.796 1.00 0.00 C ATOM 377 C SER A 25 27.656 25.553 -20.881 1.00 0.00 C ATOM 378 O SER A 25 27.865 24.387 -21.245 1.00 0.00 O ATOM 379 CB SER A 25 28.097 26.482 -23.307 1.00 0.00 C ATOM 380 OG SER A 25 26.792 26.211 -23.796 1.00 0.00 O ATOM 0 H SER A 25 30.099 26.336 -21.781 1.00 0.00 H new ATOM 0 HA SER A 25 27.301 27.543 -21.665 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.518 27.342 -23.827 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.753 25.635 -23.509 1.00 0.00 H new ATOM 0 HG SER A 25 26.833 26.038 -24.760 1.00 0.00 H new ATOM 386 N LEU A 26 27.166 25.867 -19.650 1.00 0.00 N ATOM 387 CA LEU A 26 27.030 24.881 -18.536 1.00 0.00 C ATOM 388 C LEU A 26 25.748 24.028 -18.693 1.00 0.00 C ATOM 389 O LEU A 26 24.681 24.571 -18.999 1.00 0.00 O ATOM 390 CB LEU A 26 27.127 25.620 -17.152 1.00 0.00 C ATOM 391 CG LEU A 26 27.606 24.842 -15.860 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.093 24.393 -15.887 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.393 25.693 -14.582 1.00 0.00 C ATOM 0 H LEU A 26 26.855 26.806 -19.401 1.00 0.00 H new ATOM 0 HA LEU A 26 27.857 24.172 -18.577 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.800 26.467 -17.286 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.140 26.028 -16.935 1.00 0.00 H new ATOM 0 HG LEU A 26 26.988 23.944 -15.849 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.332 23.868 -14.962 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.257 23.727 -16.734 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.736 25.268 -15.984 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.731 25.132 -13.711 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.963 26.618 -14.662 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.334 25.928 -14.474 1.00 0.00 H new ATOM 405 N ARG A 27 25.905 22.697 -18.543 1.00 0.00 N ATOM 406 CA ARG A 27 24.832 21.684 -18.788 1.00 0.00 C ATOM 407 C ARG A 27 24.541 20.798 -17.529 1.00 0.00 C ATOM 408 O ARG A 27 24.464 19.565 -17.596 1.00 0.00 O ATOM 409 CB ARG A 27 25.125 20.944 -20.132 1.00 0.00 C ATOM 410 CG ARG A 27 26.296 19.918 -20.246 1.00 0.00 C ATOM 411 CD ARG A 27 26.466 19.228 -21.615 1.00 0.00 C ATOM 412 NE ARG A 27 27.142 20.081 -22.634 1.00 0.00 N ATOM 413 CZ ARG A 27 27.651 19.664 -23.821 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.637 18.408 -24.291 1.00 0.00 N ATOM 415 NH2 ARG A 27 28.214 20.582 -24.586 1.00 0.00 N ATOM 0 H ARG A 27 26.787 22.280 -18.245 1.00 0.00 H new ATOM 0 HA ARG A 27 23.867 22.170 -18.931 1.00 0.00 H new ATOM 0 HB2 ARG A 27 24.212 20.419 -20.413 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.297 21.711 -20.888 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.226 20.432 -20.003 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.151 19.147 -19.489 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.041 18.312 -21.482 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.485 18.937 -21.990 1.00 0.00 H new ATOM 0 HE ARG A 27 27.230 21.074 -22.418 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.214 17.662 -23.739 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.049 18.199 -25.200 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.251 21.553 -24.275 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.612 20.320 -25.488 1.00 0.00 H new ATOM 429 N CYS A 28 24.276 21.499 -16.410 1.00 0.00 N ATOM 430 CA CYS A 28 24.111 20.925 -15.052 1.00 0.00 C ATOM 431 C CYS A 28 23.116 19.732 -14.844 1.00 0.00 C ATOM 432 O CYS A 28 23.482 18.828 -14.086 1.00 0.00 O ATOM 433 CB CYS A 28 23.799 22.103 -14.109 1.00 0.00 C ATOM 434 SG CYS A 28 23.895 21.603 -12.385 1.00 0.00 S ATOM 0 H CYS A 28 24.167 22.513 -16.422 1.00 0.00 H new ATOM 0 HA CYS A 28 25.051 20.420 -14.831 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.502 22.915 -14.294 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.802 22.489 -14.323 1.00 0.00 H new ATOM 439 N GLU A 29 21.917 19.729 -15.484 1.00 0.00 N ATOM 440 CA GLU A 29 20.906 18.642 -15.348 1.00 0.00 C ATOM 441 C GLU A 29 21.101 17.683 -16.529 1.00 0.00 C ATOM 442 O GLU A 29 21.370 16.488 -16.280 1.00 0.00 O ATOM 443 CB GLU A 29 19.445 19.183 -15.295 1.00 0.00 C ATOM 444 CG GLU A 29 18.972 19.895 -14.003 1.00 0.00 C ATOM 445 CD GLU A 29 18.644 18.962 -12.836 1.00 0.00 C ATOM 446 OE1 GLU A 29 19.487 18.551 -12.039 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.312 18.646 -12.792 1.00 0.00 O ATOM 448 OXT GLU A 29 20.990 18.111 -17.701 1.00 0.00 O ATOM 0 H GLU A 29 21.622 20.479 -16.109 1.00 0.00 H new ATOM 0 HA GLU A 29 21.057 18.125 -14.400 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.318 19.879 -16.124 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.773 18.344 -15.478 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.747 20.592 -13.685 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.087 20.487 -14.235 1.00 0.00 H new TER 456 GLU A 29