USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 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 180:sc= 0 USER MOD Set 1.2: A 19 THR OG1 : rot 177:sc= 0 USER MOD Single : A 1 SER N :NH3+ 177:sc= 0.83 (180deg=0.824) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -0:sc= -0.0357 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= -0.101 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 21.623 19.681 -10.789 1.00 0.00 N ATOM 2 CA SER A 1 21.661 18.414 -10.021 1.00 0.00 C ATOM 3 C SER A 1 23.044 17.694 -10.001 1.00 0.00 C ATOM 4 O SER A 1 23.484 17.350 -8.899 1.00 0.00 O ATOM 5 CB SER A 1 20.486 17.519 -10.460 1.00 0.00 C ATOM 6 OG SER A 1 20.431 16.354 -9.650 1.00 0.00 O ATOM 0 H1 SER A 1 20.654 20.059 -10.787 1.00 0.00 H new ATOM 0 H2 SER A 1 22.265 20.372 -10.351 1.00 0.00 H new ATOM 0 H3 SER A 1 21.923 19.502 -11.769 1.00 0.00 H new ATOM 0 HA SER A 1 21.529 18.664 -8.968 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.549 18.071 -10.381 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.604 17.238 -11.507 1.00 0.00 H new ATOM 0 HG SER A 1 19.680 15.792 -9.935 1.00 0.00 H new ATOM 14 N LYS A 2 23.706 17.463 -11.166 1.00 0.00 N ATOM 15 CA LYS A 2 25.066 16.863 -11.254 1.00 0.00 C ATOM 16 C LYS A 2 25.669 17.510 -12.530 1.00 0.00 C ATOM 17 O LYS A 2 25.317 17.135 -13.657 1.00 0.00 O ATOM 18 CB LYS A 2 25.077 15.305 -11.335 1.00 0.00 C ATOM 19 CG LYS A 2 24.755 14.538 -10.023 1.00 0.00 C ATOM 20 CD LYS A 2 24.725 12.990 -10.103 1.00 0.00 C ATOM 21 CE LYS A 2 26.079 12.261 -9.976 1.00 0.00 C ATOM 22 NZ LYS A 2 25.895 10.802 -10.038 1.00 0.00 N ATOM 0 H LYS A 2 23.308 17.689 -12.078 1.00 0.00 H new ATOM 0 HA LYS A 2 25.641 17.062 -10.350 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.358 14.998 -12.094 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.061 14.989 -11.682 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.493 14.824 -9.273 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.784 14.878 -9.661 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.066 12.622 -9.317 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.275 12.708 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.746 12.582 -10.776 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.556 12.532 -9.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.818 10.332 -9.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.276 10.497 -9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.460 10.545 -10.947 1.00 0.00 H new ATOM 36 N TYR A 3 26.534 18.521 -12.316 1.00 0.00 N ATOM 37 CA TYR A 3 27.190 19.306 -13.400 1.00 0.00 C ATOM 38 C TYR A 3 28.519 18.620 -13.866 1.00 0.00 C ATOM 39 O TYR A 3 29.222 18.016 -13.045 1.00 0.00 O ATOM 40 CB TYR A 3 27.359 20.789 -12.929 1.00 0.00 C ATOM 41 CG TYR A 3 28.447 21.091 -11.872 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.768 21.267 -12.268 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.143 21.086 -10.521 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.762 21.423 -11.329 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.146 21.225 -9.585 1.00 0.00 C ATOM 46 CZ TYR A 3 30.455 21.401 -9.985 1.00 0.00 C ATOM 47 OH TYR A 3 31.446 21.550 -9.050 1.00 0.00 O ATOM 0 H TYR A 3 26.804 18.824 -11.380 1.00 0.00 H new ATOM 0 HA TYR A 3 26.561 19.327 -14.290 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.569 21.398 -13.809 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.402 21.125 -12.530 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.016 21.281 -13.319 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.118 20.973 -10.200 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.785 21.563 -11.646 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.906 21.196 -8.532 1.00 0.00 H new ATOM 0 HH TYR A 3 31.057 21.511 -8.152 1.00 0.00 H new ATOM 57 N GLU A 4 28.870 18.792 -15.159 1.00 0.00 N ATOM 58 CA GLU A 4 30.196 18.423 -15.723 1.00 0.00 C ATOM 59 C GLU A 4 30.602 19.678 -16.543 1.00 0.00 C ATOM 60 O GLU A 4 29.975 19.940 -17.579 1.00 0.00 O ATOM 61 CB GLU A 4 30.064 17.098 -16.535 1.00 0.00 C ATOM 62 CG GLU A 4 31.327 16.488 -17.190 1.00 0.00 C ATOM 63 CD GLU A 4 31.713 17.153 -18.511 1.00 0.00 C ATOM 64 OE1 GLU A 4 32.237 18.263 -18.581 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.404 16.370 -19.593 1.00 0.00 O ATOM 0 H GLU A 4 28.238 19.194 -15.851 1.00 0.00 H new ATOM 0 HA GLU A 4 30.974 18.198 -14.994 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.643 16.345 -15.869 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.333 17.269 -17.326 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.162 16.569 -16.494 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.159 15.425 -17.363 1.00 0.00 H new ATOM 73 N TYR A 5 31.633 20.424 -16.075 1.00 0.00 N ATOM 74 CA TYR A 5 32.188 21.590 -16.828 1.00 0.00 C ATOM 75 C TYR A 5 33.680 21.390 -17.160 1.00 0.00 C ATOM 76 O TYR A 5 34.486 21.285 -16.234 1.00 0.00 O ATOM 77 CB TYR A 5 31.915 22.947 -16.149 1.00 0.00 C ATOM 78 CG TYR A 5 32.545 23.377 -14.802 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.883 23.757 -14.744 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.747 23.591 -13.683 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.415 24.285 -13.585 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.283 24.130 -12.529 1.00 0.00 C ATOM 83 CZ TYR A 5 33.617 24.471 -12.477 1.00 0.00 C ATOM 84 OH TYR A 5 34.145 25.007 -11.332 1.00 0.00 O ATOM 0 H TYR A 5 32.099 20.245 -15.185 1.00 0.00 H new ATOM 0 HA TYR A 5 31.645 21.628 -17.772 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.192 23.713 -16.874 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.835 23.010 -16.015 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.511 23.637 -15.615 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.699 23.333 -13.716 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.460 24.553 -13.546 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.654 24.285 -11.665 1.00 0.00 H new ATOM 0 HH TYR A 5 33.446 25.071 -10.648 1.00 0.00 H new ATOM 94 N THR A 6 34.027 21.367 -18.466 1.00 0.00 N ATOM 95 CA THR A 6 35.396 21.069 -18.950 1.00 0.00 C ATOM 96 C THR A 6 36.048 22.444 -19.258 1.00 0.00 C ATOM 97 O THR A 6 35.789 23.038 -20.313 1.00 0.00 O ATOM 98 CB THR A 6 35.303 20.085 -20.164 1.00 0.00 C ATOM 99 OG1 THR A 6 34.367 19.039 -19.922 1.00 0.00 O ATOM 100 CG2 THR A 6 36.612 19.377 -20.537 1.00 0.00 C ATOM 0 H THR A 6 33.364 21.555 -19.218 1.00 0.00 H new ATOM 0 HA THR A 6 36.027 20.556 -18.224 1.00 0.00 H new ATOM 0 HB THR A 6 35.006 20.744 -20.980 1.00 0.00 H new ATOM 0 HG1 THR A 6 33.975 19.150 -19.031 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.440 18.719 -21.389 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.366 20.120 -20.799 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.962 18.789 -19.689 1.00 0.00 H new ATOM 108 N VAL A 7 36.876 22.923 -18.306 1.00 0.00 N ATOM 109 CA VAL A 7 37.649 24.202 -18.449 1.00 0.00 C ATOM 110 C VAL A 7 39.111 23.721 -18.810 1.00 0.00 C ATOM 111 O VAL A 7 39.697 23.182 -17.862 1.00 0.00 O ATOM 112 CB VAL A 7 37.454 25.182 -17.214 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.463 26.367 -17.103 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.016 25.789 -17.113 1.00 0.00 C ATOM 0 H VAL A 7 37.036 22.447 -17.418 1.00 0.00 H new ATOM 0 HA VAL A 7 37.296 24.864 -19.240 1.00 0.00 H new ATOM 0 HB VAL A 7 37.647 24.498 -16.387 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.228 26.964 -16.222 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.476 25.975 -17.016 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.391 26.991 -17.994 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.959 26.447 -16.246 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.797 26.359 -18.016 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.288 24.985 -17.006 1.00 0.00 H new HETATM 124 N DPR A 8 39.751 23.833 -20.049 1.00 0.00 N HETATM 125 CA DPR A 8 41.082 23.225 -20.322 1.00 0.00 C HETATM 126 CB DPR A 8 41.566 23.949 -21.589 1.00 0.00 C HETATM 127 CG DPR A 8 40.299 24.290 -22.354 1.00 0.00 C HETATM 128 CD DPR A 8 39.288 24.593 -21.248 1.00 0.00 C HETATM 129 C DPR A 8 40.995 21.669 -20.416 1.00 0.00 C HETATM 130 O DPR A 8 39.924 21.102 -20.678 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.445 25.147 -23.011 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.972 23.460 -22.981 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.284 24.285 -21.542 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.246 25.662 -21.040 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.130 24.847 -21.339 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.225 23.313 -22.180 1.00 0.00 H new HETATM 0 HA DPR A 8 41.808 23.359 -19.520 1.00 0.00 H new ATOM 138 N SER A 9 42.133 21.032 -20.119 1.00 0.00 N ATOM 139 CA SER A 9 42.192 19.569 -19.847 1.00 0.00 C ATOM 140 C SER A 9 41.838 19.226 -18.348 1.00 0.00 C ATOM 141 O SER A 9 42.523 18.405 -17.719 1.00 0.00 O ATOM 142 CB SER A 9 43.587 19.086 -20.296 1.00 0.00 C ATOM 143 OG SER A 9 43.759 19.251 -21.698 1.00 0.00 O ATOM 0 H SER A 9 43.037 21.500 -20.058 1.00 0.00 H new ATOM 0 HA SER A 9 41.431 19.032 -20.413 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.357 19.644 -19.764 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.714 18.036 -20.032 1.00 0.00 H new ATOM 0 HG SER A 9 44.651 18.939 -21.957 1.00 0.00 H new ATOM 149 N TYR A 10 40.748 19.825 -17.766 1.00 0.00 N ATOM 150 CA TYR A 10 40.369 19.634 -16.341 1.00 0.00 C ATOM 151 C TYR A 10 38.819 19.643 -16.335 1.00 0.00 C ATOM 152 O TYR A 10 38.181 20.702 -16.388 1.00 0.00 O ATOM 153 CB TYR A 10 41.014 20.704 -15.392 1.00 0.00 C ATOM 154 CG TYR A 10 41.649 20.127 -14.108 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.983 19.728 -14.102 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.894 19.964 -12.952 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.545 19.180 -12.968 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.463 19.414 -11.821 1.00 0.00 C ATOM 159 CZ TYR A 10 42.786 19.022 -11.827 1.00 0.00 C ATOM 160 OH TYR A 10 43.344 18.472 -10.703 1.00 0.00 O ATOM 0 H TYR A 10 40.119 20.446 -18.274 1.00 0.00 H new ATOM 0 HA TYR A 10 40.753 18.696 -15.939 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.779 21.248 -15.947 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.249 21.428 -15.110 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.582 19.849 -14.992 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.858 20.269 -12.939 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.581 18.874 -12.973 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.870 19.290 -10.927 1.00 0.00 H new ATOM 0 HH TYR A 10 42.673 18.434 -9.990 1.00 0.00 H new ATOM 170 N THR A 11 38.261 18.420 -16.301 1.00 0.00 N ATOM 171 CA THR A 11 36.801 18.144 -16.402 1.00 0.00 C ATOM 172 C THR A 11 36.260 18.174 -14.944 1.00 0.00 C ATOM 173 O THR A 11 36.588 17.261 -14.176 1.00 0.00 O ATOM 174 CB THR A 11 36.590 16.795 -17.165 1.00 0.00 C ATOM 175 OG1 THR A 11 37.374 16.759 -18.354 1.00 0.00 O ATOM 176 CG2 THR A 11 35.150 16.494 -17.620 1.00 0.00 C ATOM 0 H THR A 11 38.818 17.571 -16.201 1.00 0.00 H new ATOM 0 HA THR A 11 36.244 18.880 -16.981 1.00 0.00 H new ATOM 0 HB THR A 11 36.879 16.052 -16.422 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.229 15.907 -18.816 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.125 15.535 -18.137 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.494 16.455 -16.750 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.810 17.279 -18.295 1.00 0.00 H new ATOM 184 N PHE A 12 35.501 19.238 -14.572 1.00 0.00 N ATOM 185 CA PHE A 12 35.084 19.461 -13.159 1.00 0.00 C ATOM 186 C PHE A 12 33.668 18.847 -12.994 1.00 0.00 C ATOM 187 O PHE A 12 32.650 19.483 -13.306 1.00 0.00 O ATOM 188 CB PHE A 12 35.125 20.958 -12.777 1.00 0.00 C ATOM 189 CG PHE A 12 36.518 21.619 -12.742 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.272 21.622 -11.575 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.033 22.229 -13.881 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.506 22.241 -11.543 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.265 22.849 -13.840 1.00 0.00 C ATOM 194 CZ PHE A 12 39.001 22.857 -12.673 1.00 0.00 C ATOM 0 H PHE A 12 35.167 19.949 -15.223 1.00 0.00 H new ATOM 0 HA PHE A 12 35.780 18.975 -12.476 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.504 21.508 -13.484 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.668 21.072 -11.794 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.891 21.138 -10.688 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.467 22.217 -14.801 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.085 22.243 -10.631 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.655 23.330 -14.725 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.964 23.345 -12.645 1.00 0.00 H new ATOM 204 N ARG A 13 33.639 17.580 -12.534 1.00 0.00 N ATOM 205 CA ARG A 13 32.381 16.832 -12.253 1.00 0.00 C ATOM 206 C ARG A 13 32.136 16.931 -10.721 1.00 0.00 C ATOM 207 O ARG A 13 33.052 16.661 -9.930 1.00 0.00 O ATOM 208 CB ARG A 13 32.484 15.325 -12.632 1.00 0.00 C ATOM 209 CG ARG A 13 32.486 14.997 -14.142 1.00 0.00 C ATOM 210 CD ARG A 13 32.587 13.502 -14.469 1.00 0.00 C ATOM 211 NE ARG A 13 32.585 13.301 -15.941 1.00 0.00 N ATOM 212 CZ ARG A 13 32.836 12.137 -16.594 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.131 10.958 -16.027 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.785 12.169 -17.913 1.00 0.00 N ATOM 0 H ARG A 13 34.483 17.040 -12.344 1.00 0.00 H new ATOM 0 HA ARG A 13 31.574 17.263 -12.846 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.398 14.924 -12.194 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.650 14.798 -12.169 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.573 15.392 -14.588 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.321 15.516 -14.612 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.499 13.088 -14.039 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.751 12.966 -14.020 1.00 0.00 H new ATOM 0 HE ARG A 13 32.375 14.116 -16.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.183 10.879 -15.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.303 10.140 -16.611 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.565 13.041 -18.394 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.966 11.322 -18.451 1.00 0.00 H new ATOM 228 N GLY A 14 30.894 17.272 -10.342 1.00 0.00 N ATOM 229 CA GLY A 14 30.493 17.389 -8.921 1.00 0.00 C ATOM 230 C GLY A 14 28.991 17.783 -8.689 1.00 0.00 C ATOM 231 O GLY A 14 28.444 18.336 -9.651 1.00 0.00 O ATOM 0 H GLY A 14 30.142 17.474 -11.001 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.685 16.438 -8.425 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.127 18.133 -8.440 1.00 0.00 H new ATOM 235 N PRO A 15 28.267 17.602 -7.517 1.00 0.00 N ATOM 236 CA PRO A 15 26.861 18.071 -7.373 1.00 0.00 C ATOM 237 C PRO A 15 26.749 19.579 -6.983 1.00 0.00 C ATOM 238 O PRO A 15 27.631 20.109 -6.297 1.00 0.00 O ATOM 239 CB PRO A 15 26.298 17.097 -6.324 1.00 0.00 C ATOM 240 CG PRO A 15 27.467 16.720 -5.416 1.00 0.00 C ATOM 241 CD PRO A 15 28.674 16.769 -6.348 1.00 0.00 C ATOM 0 HA PRO A 15 26.296 18.051 -8.305 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.496 17.563 -5.752 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.876 16.213 -6.802 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.572 17.419 -4.586 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.335 15.729 -4.983 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.537 17.203 -5.843 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.961 15.767 -6.666 1.00 0.00 H new ATOM 249 N GLY A 16 25.639 20.216 -7.418 1.00 0.00 N ATOM 250 CA GLY A 16 25.300 21.620 -7.075 1.00 0.00 C ATOM 251 C GLY A 16 26.042 22.613 -7.983 1.00 0.00 C ATOM 252 O GLY A 16 27.241 22.802 -7.768 1.00 0.00 O ATOM 0 H GLY A 16 24.948 19.770 -8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.225 21.770 -7.171 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.557 21.814 -6.034 1.00 0.00 H new ATOM 256 N CYS A 17 25.331 23.221 -8.958 1.00 0.00 N ATOM 257 CA CYS A 17 25.944 24.016 -10.058 1.00 0.00 C ATOM 258 C CYS A 17 26.453 25.430 -9.545 1.00 0.00 C ATOM 259 O CYS A 17 25.553 26.227 -9.243 1.00 0.00 O ATOM 260 CB CYS A 17 24.950 24.125 -11.231 1.00 0.00 C ATOM 261 SG CYS A 17 24.288 22.509 -11.715 1.00 0.00 S ATOM 0 H CYS A 17 24.313 23.177 -9.009 1.00 0.00 H new ATOM 0 HA CYS A 17 26.833 23.500 -10.421 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.128 24.783 -10.949 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.447 24.583 -12.086 1.00 0.00 H new ATOM 266 N PRO A 18 27.782 25.813 -9.375 1.00 0.00 N ATOM 267 CA PRO A 18 28.181 27.077 -8.682 1.00 0.00 C ATOM 268 C PRO A 18 28.550 28.287 -9.615 1.00 0.00 C ATOM 269 O PRO A 18 27.873 29.318 -9.536 1.00 0.00 O ATOM 270 CB PRO A 18 29.244 26.542 -7.697 1.00 0.00 C ATOM 271 CG PRO A 18 29.977 25.425 -8.445 1.00 0.00 C ATOM 272 CD PRO A 18 28.977 24.928 -9.490 1.00 0.00 C ATOM 0 HA PRO A 18 27.373 27.596 -8.166 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.934 27.331 -7.399 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.779 26.164 -6.787 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.888 25.796 -8.915 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.272 24.623 -7.768 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.404 24.978 -10.492 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.710 23.887 -9.309 1.00 0.00 H new ATOM 280 N THR A 19 29.595 28.139 -10.459 1.00 0.00 N ATOM 281 CA THR A 19 30.166 29.206 -11.318 1.00 0.00 C ATOM 282 C THR A 19 29.566 29.052 -12.748 1.00 0.00 C ATOM 283 O THR A 19 29.335 27.932 -13.224 1.00 0.00 O ATOM 284 CB THR A 19 31.726 29.103 -11.354 1.00 0.00 C ATOM 285 OG1 THR A 19 32.140 27.777 -11.667 1.00 0.00 O ATOM 286 CG2 THR A 19 32.495 29.585 -10.108 1.00 0.00 C ATOM 0 H THR A 19 30.080 27.248 -10.566 1.00 0.00 H new ATOM 0 HA THR A 19 29.913 30.187 -10.916 1.00 0.00 H new ATOM 0 HB THR A 19 31.993 29.812 -12.138 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.117 27.748 -11.740 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.565 29.457 -10.269 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.278 30.639 -9.932 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.186 29.001 -9.241 1.00 0.00 H new ATOM 294 N VAL A 20 29.347 30.203 -13.420 1.00 0.00 N ATOM 295 CA VAL A 20 28.921 30.259 -14.866 1.00 0.00 C ATOM 296 C VAL A 20 29.736 31.472 -15.480 1.00 0.00 C ATOM 297 O VAL A 20 29.214 32.534 -15.842 1.00 0.00 O ATOM 298 CB VAL A 20 27.366 30.354 -15.059 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.868 30.394 -16.538 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.471 29.333 -14.288 1.00 0.00 C ATOM 0 H VAL A 20 29.455 31.123 -12.993 1.00 0.00 H new ATOM 0 HA VAL A 20 29.149 29.332 -15.393 1.00 0.00 H new ATOM 0 HB VAL A 20 27.227 31.329 -14.591 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.780 30.460 -16.554 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.291 31.263 -17.041 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.184 29.487 -17.053 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.423 29.521 -14.520 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.733 28.319 -14.590 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.632 29.446 -13.216 1.00 0.00 H new ATOM 310 N LYS A 21 31.013 31.164 -15.645 1.00 0.00 N ATOM 311 CA LYS A 21 32.083 32.078 -16.147 1.00 0.00 C ATOM 312 C LYS A 21 31.964 32.368 -17.699 1.00 0.00 C ATOM 313 O LYS A 21 31.304 31.546 -18.350 1.00 0.00 O ATOM 314 CB LYS A 21 33.490 31.536 -15.760 1.00 0.00 C ATOM 315 CG LYS A 21 33.910 31.714 -14.273 1.00 0.00 C ATOM 316 CD LYS A 21 35.249 31.041 -13.922 1.00 0.00 C ATOM 317 CE LYS A 21 35.679 31.240 -12.461 1.00 0.00 C ATOM 318 NZ LYS A 21 36.961 30.562 -12.212 1.00 0.00 N ATOM 0 H LYS A 21 31.370 30.233 -15.429 1.00 0.00 H new ATOM 0 HA LYS A 21 31.943 33.041 -15.656 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.526 30.474 -16.001 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.232 32.031 -16.387 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.979 32.779 -14.049 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.129 31.304 -13.633 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.173 29.973 -14.126 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.026 31.436 -14.577 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.774 32.304 -12.244 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.914 30.845 -11.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.242 30.704 -11.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.858 29.544 -12.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.691 30.958 -12.838 1.00 0.00 H new ATOM 332 N PRO A 22 32.542 33.450 -18.356 1.00 0.00 N ATOM 333 CA PRO A 22 32.180 33.836 -19.749 1.00 0.00 C ATOM 334 C PRO A 22 32.792 32.884 -20.816 1.00 0.00 C ATOM 335 O PRO A 22 33.928 33.065 -21.273 1.00 0.00 O ATOM 336 CB PRO A 22 32.582 35.322 -19.848 1.00 0.00 C ATOM 337 CG PRO A 22 32.753 35.756 -18.391 1.00 0.00 C ATOM 338 CD PRO A 22 33.350 34.532 -17.735 1.00 0.00 C ATOM 0 HA PRO A 22 31.118 33.727 -19.968 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.505 35.449 -20.413 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.816 35.910 -20.353 1.00 0.00 H new ATOM 0 HG2 PRO A 22 33.410 36.621 -18.303 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.801 36.032 -17.938 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.413 34.427 -17.950 1.00 0.00 H new ATOM 0 HD3 PRO A 22 33.245 34.554 -16.650 1.00 0.00 H new HETATM 346 N DAL A 23 31.995 31.848 -21.154 1.00 0.00 N HETATM 347 CA DAL A 23 32.345 30.796 -22.155 1.00 0.00 C HETATM 348 CB DAL A 23 31.458 31.025 -23.388 1.00 0.00 C HETATM 349 C DAL A 23 32.217 29.305 -21.728 1.00 0.00 C HETATM 350 O DAL A 23 32.836 28.480 -22.409 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.409 30.946 -23.101 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.649 32.018 -23.794 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.685 30.274 -24.144 1.00 0.00 H new HETATM 0 HA DAL A 23 33.414 30.921 -22.325 1.00 0.00 H new ATOM 356 N ILE A 24 31.426 28.942 -20.687 1.00 0.00 N ATOM 357 CA ILE A 24 31.105 27.536 -20.318 1.00 0.00 C ATOM 358 C ILE A 24 29.661 27.311 -20.906 1.00 0.00 C ATOM 359 O ILE A 24 28.763 28.162 -20.815 1.00 0.00 O ATOM 360 CB ILE A 24 31.183 27.175 -18.770 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.369 27.772 -17.915 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.104 25.617 -18.544 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.088 27.875 -16.403 1.00 0.00 C ATOM 0 H ILE A 24 30.986 29.626 -20.071 1.00 0.00 H new ATOM 0 HA ILE A 24 31.863 26.868 -20.727 1.00 0.00 H new ATOM 0 HB ILE A 24 30.305 27.692 -18.382 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.254 27.153 -18.064 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.608 28.766 -18.294 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.160 25.401 -17.477 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.162 25.239 -18.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.935 25.132 -19.056 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.958 28.295 -15.899 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.225 28.520 -16.236 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.881 26.882 -16.003 1.00 0.00 H new ATOM 375 N SER A 25 29.492 26.084 -21.407 1.00 0.00 N ATOM 376 CA SER A 25 28.189 25.492 -21.744 1.00 0.00 C ATOM 377 C SER A 25 28.003 24.357 -20.692 1.00 0.00 C ATOM 378 O SER A 25 28.472 23.231 -20.906 1.00 0.00 O ATOM 379 CB SER A 25 28.317 25.052 -23.212 1.00 0.00 C ATOM 380 OG SER A 25 27.103 24.458 -23.648 1.00 0.00 O ATOM 0 H SER A 25 30.275 25.458 -21.595 1.00 0.00 H new ATOM 0 HA SER A 25 27.305 26.128 -21.692 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.557 25.911 -23.838 1.00 0.00 H new ATOM 0 HB3 SER A 25 29.137 24.342 -23.317 1.00 0.00 H new ATOM 0 HG SER A 25 27.192 24.182 -24.584 1.00 0.00 H new ATOM 386 N LEU A 26 27.362 24.671 -19.525 1.00 0.00 N ATOM 387 CA LEU A 26 27.177 23.702 -18.393 1.00 0.00 C ATOM 388 C LEU A 26 26.080 22.645 -18.751 1.00 0.00 C ATOM 389 O LEU A 26 25.116 22.956 -19.463 1.00 0.00 O ATOM 390 CB LEU A 26 26.854 24.404 -17.018 1.00 0.00 C ATOM 391 CG LEU A 26 28.016 25.134 -16.241 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.244 26.588 -16.733 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.843 25.139 -14.704 1.00 0.00 C ATOM 0 H LEU A 26 26.963 25.591 -19.342 1.00 0.00 H new ATOM 0 HA LEU A 26 28.133 23.195 -18.258 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.068 25.137 -17.199 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.437 23.648 -16.352 1.00 0.00 H new ATOM 0 HG LEU A 26 28.897 24.535 -16.472 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.055 27.042 -16.163 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.505 26.577 -17.791 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.332 27.168 -16.591 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.683 25.660 -14.245 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.915 25.648 -14.444 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.809 24.113 -14.338 1.00 0.00 H new ATOM 405 N ARG A 27 26.276 21.407 -18.249 1.00 0.00 N ATOM 406 CA ARG A 27 25.254 20.317 -18.314 1.00 0.00 C ATOM 407 C ARG A 27 24.594 20.018 -16.924 1.00 0.00 C ATOM 408 O ARG A 27 24.447 18.862 -16.507 1.00 0.00 O ATOM 409 CB ARG A 27 25.829 19.118 -19.125 1.00 0.00 C ATOM 410 CG ARG A 27 26.905 18.175 -18.510 1.00 0.00 C ATOM 411 CD ARG A 27 27.359 16.995 -19.394 1.00 0.00 C ATOM 412 NE ARG A 27 28.341 17.382 -20.448 1.00 0.00 N ATOM 413 CZ ARG A 27 28.655 16.664 -21.557 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.138 15.476 -21.903 1.00 0.00 N ATOM 415 NH2 ARG A 27 29.555 17.184 -22.371 1.00 0.00 N ATOM 0 H ARG A 27 27.141 21.126 -17.787 1.00 0.00 H new ATOM 0 HA ARG A 27 24.380 20.638 -18.881 1.00 0.00 H new ATOM 0 HB2 ARG A 27 24.984 18.493 -19.413 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.250 19.527 -20.043 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.781 18.772 -18.259 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.515 17.773 -17.575 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.802 16.227 -18.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.485 16.551 -19.869 1.00 0.00 H new ATOM 0 HE ARG A 27 28.823 18.272 -20.324 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.440 15.031 -21.308 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.443 15.018 -22.762 1.00 0.00 H new ATOM 0 HH21 ARG A 27 29.979 18.085 -22.153 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.826 16.684 -23.218 1.00 0.00 H new ATOM 429 N CYS A 28 24.092 21.104 -16.302 1.00 0.00 N ATOM 430 CA CYS A 28 23.496 21.120 -14.945 1.00 0.00 C ATOM 431 C CYS A 28 22.294 20.151 -14.667 1.00 0.00 C ATOM 432 O CYS A 28 22.340 19.497 -13.620 1.00 0.00 O ATOM 433 CB CYS A 28 23.177 22.589 -14.582 1.00 0.00 C ATOM 434 SG CYS A 28 22.675 22.736 -12.861 1.00 0.00 S ATOM 0 H CYS A 28 24.089 22.024 -16.742 1.00 0.00 H new ATOM 0 HA CYS A 28 24.249 20.696 -14.280 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.054 23.210 -14.763 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.383 22.963 -15.229 1.00 0.00 H new ATOM 439 N GLU A 29 21.273 20.059 -15.559 1.00 0.00 N ATOM 440 CA GLU A 29 20.094 19.165 -15.380 1.00 0.00 C ATOM 441 C GLU A 29 19.769 18.603 -16.771 1.00 0.00 C ATOM 442 O GLU A 29 19.459 19.382 -17.702 1.00 0.00 O ATOM 443 CB GLU A 29 18.860 19.883 -14.760 1.00 0.00 C ATOM 444 CG GLU A 29 18.931 20.174 -13.247 1.00 0.00 C ATOM 445 CD GLU A 29 17.691 20.908 -12.753 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.518 22.118 -12.895 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.806 20.061 -12.140 1.00 0.00 O ATOM 448 OXT GLU A 29 19.823 17.365 -16.934 1.00 0.00 O ATOM 0 H GLU A 29 21.242 20.601 -16.422 1.00 0.00 H new ATOM 0 HA GLU A 29 20.336 18.376 -14.668 1.00 0.00 H new ATOM 0 HB2 GLU A 29 18.714 20.828 -15.284 1.00 0.00 H new ATOM 0 HB3 GLU A 29 17.977 19.273 -14.951 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.040 19.237 -12.701 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.817 20.772 -13.033 1.00 0.00 H new TER 456 GLU A 29