USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 34:sc= 0.147 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0272 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= -0.0185 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 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.302 24.365 -15.293 1.00 0.00 N ATOM 2 CA SER A 1 20.197 23.194 -15.279 1.00 0.00 C ATOM 3 C SER A 1 21.577 23.582 -15.849 1.00 0.00 C ATOM 4 O SER A 1 21.649 24.129 -16.956 1.00 0.00 O ATOM 5 CB SER A 1 19.568 22.057 -16.093 1.00 0.00 C ATOM 6 OG SER A 1 19.386 22.435 -17.453 1.00 0.00 O ATOM 0 H1 SER A 1 18.374 24.097 -14.908 1.00 0.00 H new ATOM 0 H2 SER A 1 19.713 25.123 -14.711 1.00 0.00 H new ATOM 0 H3 SER A 1 19.187 24.702 -16.270 1.00 0.00 H new ATOM 0 HA SER A 1 20.335 22.851 -14.254 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.205 21.174 -16.041 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.607 21.783 -15.657 1.00 0.00 H new ATOM 0 HG SER A 1 20.110 23.037 -17.725 1.00 0.00 H new ATOM 14 N LYS A 2 22.648 23.278 -15.087 1.00 0.00 N ATOM 15 CA LYS A 2 24.068 23.541 -15.481 1.00 0.00 C ATOM 16 C LYS A 2 24.924 22.219 -15.393 1.00 0.00 C ATOM 17 O LYS A 2 24.442 21.167 -14.958 1.00 0.00 O ATOM 18 CB LYS A 2 24.594 24.829 -14.740 1.00 0.00 C ATOM 19 CG LYS A 2 24.956 24.770 -13.221 1.00 0.00 C ATOM 20 CD LYS A 2 25.815 25.924 -12.630 1.00 0.00 C ATOM 21 CE LYS A 2 25.108 27.251 -12.263 1.00 0.00 C ATOM 22 NZ LYS A 2 24.330 27.184 -11.008 1.00 0.00 N ATOM 0 H LYS A 2 22.562 22.839 -14.170 1.00 0.00 H new ATOM 0 HA LYS A 2 24.164 23.804 -16.534 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.484 25.167 -15.271 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.837 25.604 -14.862 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.024 24.725 -12.657 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.484 23.834 -13.040 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.304 25.548 -11.731 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.602 26.154 -13.348 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.857 28.038 -12.174 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.442 27.535 -13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.885 28.106 -10.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.593 26.455 -11.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.964 26.943 -10.219 1.00 0.00 H new ATOM 36 N TYR A 3 26.186 22.296 -15.867 1.00 0.00 N ATOM 37 CA TYR A 3 27.247 21.294 -15.678 1.00 0.00 C ATOM 38 C TYR A 3 28.452 22.220 -15.401 1.00 0.00 C ATOM 39 O TYR A 3 28.810 23.056 -16.245 1.00 0.00 O ATOM 40 CB TYR A 3 27.400 20.339 -16.889 1.00 0.00 C ATOM 41 CG TYR A 3 27.825 20.867 -18.291 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.046 21.783 -18.995 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.978 20.373 -18.892 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.404 22.182 -20.267 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.313 20.752 -20.176 1.00 0.00 C ATOM 46 CZ TYR A 3 28.530 21.657 -20.863 1.00 0.00 C ATOM 47 OH TYR A 3 28.889 22.056 -22.123 1.00 0.00 O ATOM 0 H TYR A 3 26.503 23.095 -16.416 1.00 0.00 H new ATOM 0 HA TYR A 3 27.075 20.570 -14.882 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.126 19.578 -16.603 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.443 19.834 -17.017 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.153 22.185 -18.541 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.615 19.689 -18.351 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.801 22.906 -20.795 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.193 20.338 -20.646 1.00 0.00 H new ATOM 0 HH TYR A 3 29.708 21.590 -22.393 1.00 0.00 H new ATOM 57 N GLU A 4 28.955 22.160 -14.152 1.00 0.00 N ATOM 58 CA GLU A 4 30.112 22.961 -13.693 1.00 0.00 C ATOM 59 C GLU A 4 31.236 21.915 -13.821 1.00 0.00 C ATOM 60 O GLU A 4 31.364 21.003 -12.992 1.00 0.00 O ATOM 61 CB GLU A 4 29.909 23.540 -12.270 1.00 0.00 C ATOM 62 CG GLU A 4 31.170 24.229 -11.706 1.00 0.00 C ATOM 63 CD GLU A 4 30.926 24.918 -10.373 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.881 24.223 -9.335 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.777 26.159 -10.355 1.00 0.00 O ATOM 0 H GLU A 4 28.570 21.553 -13.429 1.00 0.00 H new ATOM 0 HA GLU A 4 30.309 23.872 -14.258 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.089 24.258 -12.291 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.611 22.736 -11.597 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.959 23.487 -11.586 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.529 24.963 -12.427 1.00 0.00 H new ATOM 72 N TYR A 5 31.976 22.095 -14.923 1.00 0.00 N ATOM 73 CA TYR A 5 32.878 21.062 -15.436 1.00 0.00 C ATOM 74 C TYR A 5 34.283 21.681 -15.584 1.00 0.00 C ATOM 75 O TYR A 5 34.562 22.334 -16.595 1.00 0.00 O ATOM 76 CB TYR A 5 32.165 20.461 -16.707 1.00 0.00 C ATOM 77 CG TYR A 5 32.219 21.213 -18.062 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.514 22.397 -18.247 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.924 20.685 -19.136 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.533 23.042 -19.467 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.951 21.340 -20.351 1.00 0.00 C ATOM 82 CZ TYR A 5 32.255 22.518 -20.518 1.00 0.00 C ATOM 83 OH TYR A 5 32.298 23.178 -21.718 1.00 0.00 O ATOM 0 H TYR A 5 31.965 22.951 -15.477 1.00 0.00 H new ATOM 0 HA TYR A 5 33.064 20.207 -14.786 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.583 19.468 -16.872 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.113 20.327 -16.454 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.947 22.816 -17.429 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.456 19.753 -19.019 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.980 23.960 -19.599 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.519 20.929 -21.172 1.00 0.00 H new ATOM 0 HH TYR A 5 32.851 22.673 -22.350 1.00 0.00 H new ATOM 93 N THR A 6 35.145 21.460 -14.557 1.00 0.00 N ATOM 94 CA THR A 6 36.573 21.866 -14.554 1.00 0.00 C ATOM 95 C THR A 6 37.362 20.798 -15.347 1.00 0.00 C ATOM 96 O THR A 6 37.393 19.628 -14.945 1.00 0.00 O ATOM 97 CB THR A 6 37.186 22.000 -13.115 1.00 0.00 C ATOM 98 OG1 THR A 6 36.536 21.155 -12.170 1.00 0.00 O ATOM 99 CG2 THR A 6 37.241 23.413 -12.542 1.00 0.00 C ATOM 0 H THR A 6 34.863 20.989 -13.698 1.00 0.00 H new ATOM 0 HA THR A 6 36.642 22.855 -15.006 1.00 0.00 H new ATOM 0 HB THR A 6 38.218 21.685 -13.271 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.950 21.269 -11.289 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.682 23.385 -11.546 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.848 24.045 -13.190 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.232 23.820 -12.480 1.00 0.00 H new ATOM 107 N ILE A 7 38.011 21.248 -16.443 1.00 0.00 N ATOM 108 CA ILE A 7 38.822 20.387 -17.347 1.00 0.00 C ATOM 109 C ILE A 7 40.270 20.451 -16.700 1.00 0.00 C ATOM 110 O ILE A 7 40.837 21.546 -16.819 1.00 0.00 O ATOM 111 CB ILE A 7 38.737 20.728 -18.892 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.318 20.989 -19.515 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.528 19.690 -19.759 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.241 19.901 -19.547 1.00 0.00 C ATOM 0 H ILE A 7 37.990 22.226 -16.732 1.00 0.00 H new ATOM 0 HA ILE A 7 38.438 19.368 -17.396 1.00 0.00 H new ATOM 0 HB ILE A 7 39.212 21.709 -18.927 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.892 21.840 -18.984 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.479 21.305 -20.546 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.446 19.958 -20.812 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.577 19.694 -19.464 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.112 18.695 -19.604 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.341 20.294 -20.020 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.605 19.045 -20.115 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.009 19.589 -18.529 1.00 0.00 H new HETATM 126 N DPR A 8 40.857 19.432 -15.964 1.00 0.00 N HETATM 127 CA DPR A 8 42.108 19.623 -15.183 1.00 0.00 C HETATM 128 CB DPR A 8 42.622 18.182 -15.022 1.00 0.00 C HETATM 129 CG DPR A 8 41.392 17.270 -15.046 1.00 0.00 C HETATM 130 CD DPR A 8 40.403 18.016 -15.937 1.00 0.00 C HETATM 131 C DPR A 8 41.805 20.408 -13.865 1.00 0.00 C HETATM 132 O DPR A 8 41.421 19.836 -12.837 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.631 16.286 -15.450 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.990 17.114 -14.045 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.390 17.939 -15.543 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.388 17.593 -16.941 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.310 17.925 -15.827 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.169 18.069 -14.086 1.00 0.00 H new HETATM 0 HA DPR A 8 42.877 20.241 -15.646 1.00 0.00 H new ATOM 140 N SER A 9 41.939 21.746 -13.983 1.00 0.00 N ATOM 141 CA SER A 9 41.460 22.748 -12.979 1.00 0.00 C ATOM 142 C SER A 9 40.773 24.004 -13.629 1.00 0.00 C ATOM 143 O SER A 9 40.505 24.991 -12.927 1.00 0.00 O ATOM 144 CB SER A 9 42.642 23.160 -12.078 1.00 0.00 C ATOM 145 OG SER A 9 43.646 23.811 -12.844 1.00 0.00 O ATOM 0 H SER A 9 42.390 22.178 -14.789 1.00 0.00 H new ATOM 0 HA SER A 9 40.683 22.273 -12.381 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.291 23.824 -11.288 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.061 22.279 -11.592 1.00 0.00 H new ATOM 0 HG SER A 9 44.389 24.068 -12.259 1.00 0.00 H new ATOM 151 N TYR A 10 40.463 23.954 -14.949 1.00 0.00 N ATOM 152 CA TYR A 10 40.023 25.115 -15.754 1.00 0.00 C ATOM 153 C TYR A 10 38.482 25.056 -15.812 1.00 0.00 C ATOM 154 O TYR A 10 37.947 24.157 -16.472 1.00 0.00 O ATOM 155 CB TYR A 10 40.646 25.028 -17.187 1.00 0.00 C ATOM 156 CG TYR A 10 40.691 26.386 -17.920 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.567 26.884 -18.574 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.858 27.141 -17.916 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.610 28.107 -19.211 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.895 28.364 -18.558 1.00 0.00 C ATOM 161 CZ TYR A 10 40.775 28.845 -19.206 1.00 0.00 C ATOM 162 OH TYR A 10 40.817 30.063 -19.833 1.00 0.00 O ATOM 0 H TYR A 10 40.513 23.091 -15.490 1.00 0.00 H new ATOM 0 HA TYR A 10 40.348 26.058 -15.315 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.658 24.631 -17.111 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.070 24.321 -17.783 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.654 26.308 -18.583 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.738 26.771 -17.410 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.732 28.486 -19.713 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.805 28.946 -18.553 1.00 0.00 H new ATOM 0 HH TYR A 10 41.711 30.451 -19.734 1.00 0.00 H new ATOM 172 N THR A 11 37.770 25.983 -15.125 1.00 0.00 N ATOM 173 CA THR A 11 36.293 25.896 -14.938 1.00 0.00 C ATOM 174 C THR A 11 35.602 26.473 -16.208 1.00 0.00 C ATOM 175 O THR A 11 35.857 27.625 -16.577 1.00 0.00 O ATOM 176 CB THR A 11 35.831 26.623 -13.633 1.00 0.00 C ATOM 177 OG1 THR A 11 36.761 26.435 -12.570 1.00 0.00 O ATOM 178 CG2 THR A 11 34.462 26.194 -13.073 1.00 0.00 C ATOM 0 H THR A 11 38.192 26.803 -14.689 1.00 0.00 H new ATOM 0 HA THR A 11 36.000 24.853 -14.814 1.00 0.00 H new ATOM 0 HB THR A 11 35.761 27.661 -13.959 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.443 26.904 -11.770 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.244 26.763 -12.169 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.689 26.385 -13.817 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.483 25.130 -12.836 1.00 0.00 H new ATOM 186 N PHE A 12 34.736 25.645 -16.811 1.00 0.00 N ATOM 187 CA PHE A 12 33.834 26.047 -17.918 1.00 0.00 C ATOM 188 C PHE A 12 32.397 25.753 -17.387 1.00 0.00 C ATOM 189 O PHE A 12 32.193 24.770 -16.659 1.00 0.00 O ATOM 190 CB PHE A 12 34.115 25.206 -19.187 1.00 0.00 C ATOM 191 CG PHE A 12 35.494 25.244 -19.887 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.554 24.523 -19.347 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.640 25.800 -21.154 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.709 24.331 -20.073 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.798 25.593 -21.879 1.00 0.00 C ATOM 196 CZ PHE A 12 37.821 24.838 -21.345 1.00 0.00 C ATOM 0 H PHE A 12 34.636 24.665 -16.546 1.00 0.00 H new ATOM 0 HA PHE A 12 33.971 27.092 -18.196 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.918 24.165 -18.929 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.373 25.496 -19.931 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.471 24.111 -18.352 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.844 26.397 -21.573 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.530 23.779 -19.640 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.902 26.023 -22.864 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.710 24.645 -21.927 1.00 0.00 H new ATOM 206 N ARG A 13 31.407 26.594 -17.751 1.00 0.00 N ATOM 207 CA ARG A 13 30.044 26.545 -17.135 1.00 0.00 C ATOM 208 C ARG A 13 29.021 26.765 -18.277 1.00 0.00 C ATOM 209 O ARG A 13 29.068 27.809 -18.940 1.00 0.00 O ATOM 210 CB ARG A 13 29.820 27.578 -15.994 1.00 0.00 C ATOM 211 CG ARG A 13 30.800 27.536 -14.792 1.00 0.00 C ATOM 212 CD ARG A 13 30.438 28.494 -13.651 1.00 0.00 C ATOM 213 NE ARG A 13 31.440 28.387 -12.560 1.00 0.00 N ATOM 214 CZ ARG A 13 31.454 29.105 -11.407 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.564 30.041 -11.046 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.437 28.857 -10.561 1.00 0.00 N ATOM 0 H ARG A 13 31.515 27.316 -18.464 1.00 0.00 H new ATOM 0 HA ARG A 13 29.921 25.574 -16.654 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.864 28.576 -16.430 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.809 27.442 -15.610 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.834 26.519 -14.401 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.803 27.774 -15.147 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.401 29.518 -14.023 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.445 28.258 -13.268 1.00 0.00 H new ATOM 0 HE ARG A 13 32.191 27.708 -12.689 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.785 30.270 -11.664 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.666 30.524 -10.154 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.140 28.154 -10.788 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.493 29.369 -9.681 1.00 0.00 H new ATOM 230 N GLY A 14 28.124 25.777 -18.492 1.00 0.00 N ATOM 231 CA GLY A 14 27.116 25.795 -19.587 1.00 0.00 C ATOM 232 C GLY A 14 25.631 25.477 -19.167 1.00 0.00 C ATOM 233 O GLY A 14 25.443 25.316 -17.954 1.00 0.00 O ATOM 0 H GLY A 14 28.075 24.940 -17.911 1.00 0.00 H new ATOM 0 HA2 GLY A 14 27.137 26.779 -20.056 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.420 25.073 -20.345 1.00 0.00 H new ATOM 237 N PRO A 15 24.547 25.377 -20.035 1.00 0.00 N ATOM 238 CA PRO A 15 23.128 25.189 -19.564 1.00 0.00 C ATOM 239 C PRO A 15 22.487 23.766 -19.786 1.00 0.00 C ATOM 240 O PRO A 15 21.341 23.610 -20.231 1.00 0.00 O ATOM 241 CB PRO A 15 22.507 26.315 -20.409 1.00 0.00 C ATOM 242 CG PRO A 15 23.333 26.468 -21.701 1.00 0.00 C ATOM 243 CD PRO A 15 24.547 25.560 -21.514 1.00 0.00 C ATOM 0 HA PRO A 15 22.986 25.239 -18.484 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.470 26.081 -20.648 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.502 27.250 -19.849 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.753 26.174 -22.576 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.636 27.504 -21.853 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.439 24.615 -22.046 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.467 26.024 -21.871 1.00 0.00 H new ATOM 251 N GLY A 16 23.317 22.771 -19.465 1.00 0.00 N ATOM 252 CA GLY A 16 23.109 21.370 -19.866 1.00 0.00 C ATOM 253 C GLY A 16 23.724 20.340 -18.907 1.00 0.00 C ATOM 254 O GLY A 16 24.374 20.693 -17.915 1.00 0.00 O ATOM 0 H GLY A 16 24.163 22.913 -18.913 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.038 21.182 -19.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.532 21.222 -20.860 1.00 0.00 H new ATOM 258 N CYS A 17 23.514 19.050 -19.254 1.00 0.00 N ATOM 259 CA CYS A 17 24.211 17.900 -18.608 1.00 0.00 C ATOM 260 C CYS A 17 24.686 16.920 -19.757 1.00 0.00 C ATOM 261 O CYS A 17 24.032 15.878 -19.917 1.00 0.00 O ATOM 262 CB CYS A 17 23.363 17.289 -17.467 1.00 0.00 C ATOM 263 SG CYS A 17 24.316 16.068 -16.542 1.00 0.00 S ATOM 0 H CYS A 17 22.861 18.771 -19.986 1.00 0.00 H new ATOM 0 HA CYS A 17 25.112 18.206 -18.077 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.026 18.079 -16.795 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.470 16.821 -17.882 1.00 0.00 H new ATOM 268 N PRO A 18 25.784 17.168 -20.571 1.00 0.00 N ATOM 269 CA PRO A 18 26.293 16.194 -21.578 1.00 0.00 C ATOM 270 C PRO A 18 27.232 15.106 -20.956 1.00 0.00 C ATOM 271 O PRO A 18 27.724 15.288 -19.834 1.00 0.00 O ATOM 272 CB PRO A 18 26.962 17.143 -22.596 1.00 0.00 C ATOM 273 CG PRO A 18 27.479 18.355 -21.825 1.00 0.00 C ATOM 274 CD PRO A 18 26.549 18.445 -20.621 1.00 0.00 C ATOM 0 HA PRO A 18 25.531 15.562 -22.034 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.780 16.638 -23.110 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.248 17.451 -23.360 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.517 18.222 -21.520 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.439 19.261 -22.430 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.118 18.591 -19.703 1.00 0.00 H new ATOM 0 HD3 PRO A 18 25.875 19.296 -20.716 1.00 0.00 H new ATOM 282 N THR A 19 27.511 14.012 -21.712 1.00 0.00 N ATOM 283 CA THR A 19 28.555 13.005 -21.344 1.00 0.00 C ATOM 284 C THR A 19 29.988 13.536 -21.701 1.00 0.00 C ATOM 285 O THR A 19 30.184 14.152 -22.756 1.00 0.00 O ATOM 286 CB THR A 19 28.224 11.574 -21.864 1.00 0.00 C ATOM 287 OG1 THR A 19 29.093 10.675 -21.191 1.00 0.00 O ATOM 288 CG2 THR A 19 28.329 11.255 -23.368 1.00 0.00 C ATOM 0 H THR A 19 27.028 13.800 -22.585 1.00 0.00 H new ATOM 0 HA THR A 19 28.551 12.880 -20.261 1.00 0.00 H new ATOM 0 HB THR A 19 27.157 11.480 -21.663 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.913 9.760 -21.491 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.061 10.212 -23.538 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.649 11.900 -23.925 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.351 11.427 -23.706 1.00 0.00 H new ATOM 296 N LEU A 20 30.939 13.277 -20.787 1.00 0.00 N ATOM 297 CA LEU A 20 32.310 13.870 -20.786 1.00 0.00 C ATOM 298 C LEU A 20 33.348 12.802 -20.351 1.00 0.00 C ATOM 299 O LEU A 20 33.117 12.044 -19.402 1.00 0.00 O ATOM 300 CB LEU A 20 32.356 15.137 -19.840 1.00 0.00 C ATOM 301 CG LEU A 20 31.835 16.500 -20.435 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.420 17.517 -19.344 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.838 17.196 -21.406 1.00 0.00 C ATOM 0 H LEU A 20 30.784 12.638 -20.007 1.00 0.00 H new ATOM 0 HA LEU A 20 32.563 14.197 -21.795 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.772 14.913 -18.947 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.387 15.281 -19.519 1.00 0.00 H new ATOM 0 HG LEU A 20 30.956 16.203 -21.008 1.00 0.00 H new ATOM 0 HD11 LEU A 20 31.070 18.435 -19.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.620 17.093 -18.737 1.00 0.00 H new ATOM 0 HD13 LEU A 20 32.278 17.740 -18.709 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.404 18.127 -21.771 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.766 17.411 -20.877 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.045 16.537 -22.249 1.00 0.00 H new ATOM 315 N LYS A 21 34.523 12.828 -21.021 1.00 0.00 N ATOM 316 CA LYS A 21 35.639 11.853 -20.877 1.00 0.00 C ATOM 317 C LYS A 21 36.111 11.511 -19.399 1.00 0.00 C ATOM 318 O LYS A 21 35.909 12.419 -18.583 1.00 0.00 O ATOM 319 CB LYS A 21 36.899 12.292 -21.711 1.00 0.00 C ATOM 320 CG LYS A 21 36.854 12.714 -23.213 1.00 0.00 C ATOM 321 CD LYS A 21 36.395 11.643 -24.225 1.00 0.00 C ATOM 322 CE LYS A 21 36.433 12.109 -25.687 1.00 0.00 C ATOM 323 NZ LYS A 21 35.977 11.029 -26.575 1.00 0.00 N ATOM 0 H LYS A 21 34.732 13.556 -21.705 1.00 0.00 H new ATOM 0 HA LYS A 21 35.195 10.936 -21.264 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.341 13.131 -21.173 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.607 11.465 -21.649 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.190 13.574 -23.304 1.00 0.00 H new ATOM 0 HG3 LYS A 21 37.850 13.049 -23.502 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.028 10.762 -24.119 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.378 11.337 -23.978 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.799 12.986 -25.814 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.447 12.407 -25.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.007 11.355 -27.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.599 10.203 -26.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 35.002 10.764 -26.327 1.00 0.00 H new ATOM 337 N PRO A 22 36.738 10.339 -18.976 1.00 0.00 N ATOM 338 CA PRO A 22 37.123 10.094 -17.555 1.00 0.00 C ATOM 339 C PRO A 22 38.283 11.011 -17.054 1.00 0.00 C ATOM 340 O PRO A 22 39.197 11.324 -17.826 1.00 0.00 O ATOM 341 CB PRO A 22 37.465 8.594 -17.525 1.00 0.00 C ATOM 342 CG PRO A 22 37.867 8.223 -18.951 1.00 0.00 C ATOM 343 CD PRO A 22 36.998 9.133 -19.810 1.00 0.00 C ATOM 0 HA PRO A 22 36.321 10.347 -16.861 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.277 8.393 -16.826 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.609 8.005 -17.196 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.928 8.397 -19.128 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.677 7.170 -19.161 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.505 9.399 -20.737 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.067 8.639 -20.087 1.00 0.00 H new HETATM 351 N DAL A 23 38.193 11.414 -15.774 1.00 0.00 N HETATM 352 CA DAL A 23 39.104 12.420 -15.156 1.00 0.00 C HETATM 353 CB DAL A 23 39.215 12.055 -13.671 1.00 0.00 C HETATM 354 C DAL A 23 38.727 13.929 -15.275 1.00 0.00 C HETATM 355 O DAL A 23 39.620 14.751 -15.039 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.227 12.092 -13.212 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.623 11.049 -13.573 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.874 12.764 -13.170 1.00 0.00 H new HETATM 0 HA DAL A 23 40.032 12.355 -15.724 1.00 0.00 H new HETATM 0 H DAL A 23 37.788 10.673 -15.202 1.00 0.00 H new ATOM 361 N ILE A 24 37.463 14.297 -15.594 1.00 0.00 N ATOM 362 CA ILE A 24 36.941 15.696 -15.517 1.00 0.00 C ATOM 363 C ILE A 24 35.938 15.588 -14.322 1.00 0.00 C ATOM 364 O ILE A 24 35.026 14.748 -14.360 1.00 0.00 O ATOM 365 CB ILE A 24 36.266 16.211 -16.847 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.207 16.204 -18.120 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.609 17.640 -16.695 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.507 16.167 -19.488 1.00 0.00 C ATOM 0 H ILE A 24 36.764 13.628 -15.917 1.00 0.00 H new ATOM 0 HA ILE A 24 37.728 16.437 -15.375 1.00 0.00 H new ATOM 0 HB ILE A 24 35.484 15.472 -17.021 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.838 17.092 -18.083 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.868 15.340 -18.051 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.162 17.938 -17.644 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.838 17.606 -15.925 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.373 18.364 -16.411 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.256 16.165 -20.280 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.899 15.265 -19.561 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.869 17.044 -19.594 1.00 0.00 H new ATOM 380 N THR A 25 36.022 16.538 -13.365 1.00 0.00 N ATOM 381 CA THR A 25 34.992 16.703 -12.299 1.00 0.00 C ATOM 382 C THR A 25 33.839 17.615 -12.795 1.00 0.00 C ATOM 383 O THR A 25 33.901 18.846 -12.842 1.00 0.00 O ATOM 384 CB THR A 25 35.567 17.078 -10.933 1.00 0.00 C ATOM 385 OG1 THR A 25 34.558 16.881 -9.953 1.00 0.00 O ATOM 386 CG2 THR A 25 36.157 18.476 -10.714 1.00 0.00 C ATOM 0 H THR A 25 36.791 17.206 -13.303 1.00 0.00 H new ATOM 0 HA THR A 25 34.553 15.724 -12.108 1.00 0.00 H new ATOM 0 HB THR A 25 36.436 16.424 -10.858 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.910 17.115 -9.069 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.516 18.563 -9.689 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.986 18.633 -11.404 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.388 19.228 -10.894 1.00 0.00 H new ATOM 394 N VAL A 26 32.842 16.847 -13.152 1.00 0.00 N ATOM 395 CA VAL A 26 31.617 17.274 -13.886 1.00 0.00 C ATOM 396 C VAL A 26 30.525 17.218 -12.764 1.00 0.00 C ATOM 397 O VAL A 26 30.332 16.170 -12.131 1.00 0.00 O ATOM 398 CB VAL A 26 31.334 16.360 -15.143 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.046 16.752 -15.932 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.485 16.254 -16.178 1.00 0.00 C ATOM 0 H VAL A 26 32.835 15.849 -12.940 1.00 0.00 H new ATOM 0 HA VAL A 26 31.677 18.263 -14.339 1.00 0.00 H new ATOM 0 HB VAL A 26 31.212 15.389 -14.662 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.920 16.079 -16.780 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.179 16.675 -15.275 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.138 17.777 -16.292 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.179 15.602 -16.996 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.715 17.245 -16.570 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.371 15.840 -15.696 1.00 0.00 H new ATOM 410 N ARG A 27 29.835 18.358 -12.542 1.00 0.00 N ATOM 411 CA ARG A 27 28.866 18.542 -11.434 1.00 0.00 C ATOM 412 C ARG A 27 27.607 19.132 -12.131 1.00 0.00 C ATOM 413 O ARG A 27 27.519 20.346 -12.355 1.00 0.00 O ATOM 414 CB ARG A 27 29.535 19.434 -10.341 1.00 0.00 C ATOM 415 CG ARG A 27 28.769 19.560 -9.001 1.00 0.00 C ATOM 416 CD ARG A 27 29.482 20.436 -7.960 1.00 0.00 C ATOM 417 NE ARG A 27 28.676 20.509 -6.715 1.00 0.00 N ATOM 418 CZ ARG A 27 29.124 20.878 -5.487 1.00 0.00 C ATOM 419 NH1 ARG A 27 30.376 21.246 -5.178 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.242 20.876 -4.504 1.00 0.00 N ATOM 0 H ARG A 27 29.934 19.185 -13.131 1.00 0.00 H new ATOM 0 HA ARG A 27 28.570 17.642 -10.895 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.527 19.034 -10.132 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.674 20.434 -10.752 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.780 19.975 -9.196 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.620 18.564 -8.583 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.467 20.024 -7.741 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.637 21.438 -8.361 1.00 0.00 H new ATOM 0 HE ARG A 27 27.690 20.258 -6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 27 31.095 21.266 -5.901 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.609 21.506 -4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.276 20.605 -4.686 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.527 21.145 -3.562 1.00 0.00 H new ATOM 434 N CYS A 28 26.644 18.234 -12.446 1.00 0.00 N ATOM 435 CA CYS A 28 25.342 18.588 -13.073 1.00 0.00 C ATOM 436 C CYS A 28 24.400 19.288 -12.047 1.00 0.00 C ATOM 437 O CYS A 28 23.760 18.655 -11.200 1.00 0.00 O ATOM 438 CB CYS A 28 24.708 17.350 -13.732 1.00 0.00 C ATOM 439 SG CYS A 28 25.569 16.987 -15.275 1.00 0.00 S ATOM 0 H CYS A 28 26.747 17.234 -12.272 1.00 0.00 H new ATOM 0 HA CYS A 28 25.514 19.313 -13.869 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.768 16.495 -13.059 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.650 17.529 -13.926 1.00 0.00 H new ATOM 444 N GLU A 29 24.396 20.644 -12.134 1.00 0.00 N ATOM 445 CA GLU A 29 23.651 21.618 -11.275 1.00 0.00 C ATOM 446 C GLU A 29 24.155 21.577 -9.815 1.00 0.00 C ATOM 447 O GLU A 29 24.119 20.492 -9.195 1.00 0.00 O ATOM 448 CB GLU A 29 22.090 21.543 -11.392 1.00 0.00 C ATOM 449 CG GLU A 29 21.285 22.808 -11.020 1.00 0.00 C ATOM 450 CD GLU A 29 19.784 22.583 -11.147 1.00 0.00 C ATOM 451 OE1 GLU A 29 19.216 21.829 -10.327 1.00 0.00 O ATOM 452 OE2 GLU A 29 19.165 23.160 -12.066 1.00 0.00 O ATOM 453 OXT GLU A 29 24.585 22.630 -9.297 1.00 0.00 O ATOM 0 H GLU A 29 24.945 21.122 -12.848 1.00 0.00 H new ATOM 0 HA GLU A 29 23.885 22.603 -11.678 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.842 21.277 -12.420 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.744 20.726 -10.759 1.00 0.00 H new ATOM 0 HG2 GLU A 29 21.523 23.102 -9.998 1.00 0.00 H new ATOM 0 HG3 GLU A 29 21.585 23.632 -11.667 1.00 0.00 H new TER 460 GLU A 29