USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 ILE 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 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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=-0.00432 USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= 0.88 (180deg=0.246) USER MOD Single : A 25 THR OG1 : rot 44:sc= 0.269 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.375 9.225 -18.581 1.00 0.00 N ATOM 2 CA SER A 1 25.547 10.513 -17.884 1.00 0.00 C ATOM 3 C SER A 1 27.038 10.911 -17.897 1.00 0.00 C ATOM 4 O SER A 1 27.897 10.101 -17.524 1.00 0.00 O ATOM 5 CB SER A 1 25.047 10.388 -16.441 1.00 0.00 C ATOM 6 OG SER A 1 23.657 10.093 -16.420 1.00 0.00 O ATOM 0 H1 SER A 1 24.370 8.957 -18.572 1.00 0.00 H new ATOM 0 H2 SER A 1 25.700 9.316 -19.565 1.00 0.00 H new ATOM 0 H3 SER A 1 25.933 8.492 -18.099 1.00 0.00 H new ATOM 0 HA SER A 1 24.969 11.284 -18.393 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.599 9.603 -15.925 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.236 11.317 -15.903 1.00 0.00 H new ATOM 0 HG SER A 1 23.353 10.015 -15.492 1.00 0.00 H new ATOM 14 N LYS A 2 27.320 12.165 -18.317 1.00 0.00 N ATOM 15 CA LYS A 2 28.700 12.739 -18.389 1.00 0.00 C ATOM 16 C LYS A 2 28.681 14.213 -17.890 1.00 0.00 C ATOM 17 O LYS A 2 27.747 14.955 -18.219 1.00 0.00 O ATOM 18 CB LYS A 2 29.370 12.562 -19.794 1.00 0.00 C ATOM 19 CG LYS A 2 28.783 13.181 -21.098 1.00 0.00 C ATOM 20 CD LYS A 2 29.069 14.687 -21.314 1.00 0.00 C ATOM 21 CE LYS A 2 28.488 15.308 -22.602 1.00 0.00 C ATOM 22 NZ LYS A 2 29.280 15.019 -23.816 1.00 0.00 N ATOM 0 H LYS A 2 26.598 12.818 -18.619 1.00 0.00 H new ATOM 0 HA LYS A 2 29.343 12.168 -17.719 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.387 12.942 -19.702 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.445 11.489 -19.968 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.179 12.629 -21.950 1.00 0.00 H new ATOM 0 HG3 LYS A 2 27.703 13.032 -21.095 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.676 15.237 -20.459 1.00 0.00 H new ATOM 0 HD3 LYS A 2 30.149 14.834 -21.318 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.473 14.938 -22.746 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.419 16.388 -22.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.830 15.467 -24.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 30.243 15.395 -23.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.326 13.991 -23.964 1.00 0.00 H new ATOM 36 N TYR A 3 29.720 14.617 -17.117 1.00 0.00 N ATOM 37 CA TYR A 3 29.823 15.971 -16.508 1.00 0.00 C ATOM 38 C TYR A 3 30.320 17.023 -17.528 1.00 0.00 C ATOM 39 O TYR A 3 31.259 16.702 -18.261 1.00 0.00 O ATOM 40 CB TYR A 3 30.714 15.960 -15.238 1.00 0.00 C ATOM 41 CG TYR A 3 32.235 15.681 -15.365 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.114 16.704 -15.711 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.739 14.411 -15.139 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.467 16.451 -15.821 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.096 14.170 -15.231 1.00 0.00 C ATOM 46 CZ TYR A 3 34.959 15.187 -15.575 1.00 0.00 C ATOM 47 OH TYR A 3 36.303 14.942 -15.676 1.00 0.00 O ATOM 0 H TYR A 3 30.512 14.013 -16.897 1.00 0.00 H new ATOM 0 HA TYR A 3 28.817 16.260 -16.204 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.601 16.930 -14.753 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.302 15.214 -14.559 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.736 17.699 -15.894 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.067 13.604 -14.889 1.00 0.00 H new ATOM 0 HE1 TYR A 3 35.142 17.246 -16.101 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.482 13.181 -15.033 1.00 0.00 H new ATOM 0 HH TYR A 3 36.480 14.001 -15.469 1.00 0.00 H new ATOM 57 N GLU A 4 29.749 18.245 -17.518 1.00 0.00 N ATOM 58 CA GLU A 4 30.309 19.396 -18.277 1.00 0.00 C ATOM 59 C GLU A 4 30.571 20.437 -17.162 1.00 0.00 C ATOM 60 O GLU A 4 29.626 21.107 -16.733 1.00 0.00 O ATOM 61 CB GLU A 4 29.368 19.731 -19.466 1.00 0.00 C ATOM 62 CG GLU A 4 29.676 20.993 -20.291 1.00 0.00 C ATOM 63 CD GLU A 4 28.757 21.134 -21.497 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.558 21.430 -21.309 1.00 0.00 O ATOM 65 OE2 GLU A 4 29.231 20.948 -22.639 1.00 0.00 O ATOM 0 H GLU A 4 28.901 18.466 -16.995 1.00 0.00 H new ATOM 0 HA GLU A 4 31.248 19.263 -18.814 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.370 18.878 -20.145 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.355 19.825 -19.075 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.576 21.873 -19.656 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.712 20.960 -20.628 1.00 0.00 H new ATOM 72 N TYR A 5 31.839 20.502 -16.689 1.00 0.00 N ATOM 73 CA TYR A 5 32.267 21.418 -15.604 1.00 0.00 C ATOM 74 C TYR A 5 33.161 22.441 -16.294 1.00 0.00 C ATOM 75 O TYR A 5 34.157 22.088 -16.937 1.00 0.00 O ATOM 76 CB TYR A 5 32.882 20.673 -14.368 1.00 0.00 C ATOM 77 CG TYR A 5 34.389 20.313 -14.165 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.190 19.820 -15.189 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.985 20.537 -12.923 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.547 19.631 -14.998 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.343 20.371 -12.743 1.00 0.00 C ATOM 82 CZ TYR A 5 37.124 19.913 -13.779 1.00 0.00 C ATOM 83 OH TYR A 5 38.475 19.764 -13.608 1.00 0.00 O ATOM 0 H TYR A 5 32.595 19.920 -17.050 1.00 0.00 H new ATOM 0 HA TYR A 5 31.432 21.928 -15.124 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.602 21.267 -13.498 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.342 19.729 -14.296 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.747 19.582 -16.145 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.373 20.846 -12.088 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.157 19.261 -15.808 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.793 20.601 -11.788 1.00 0.00 H new ATOM 0 HH TYR A 5 38.717 20.006 -12.690 1.00 0.00 H new ATOM 93 N THR A 6 32.707 23.692 -16.187 1.00 0.00 N ATOM 94 CA THR A 6 33.255 24.824 -16.960 1.00 0.00 C ATOM 95 C THR A 6 34.070 25.678 -15.956 1.00 0.00 C ATOM 96 O THR A 6 33.560 26.044 -14.887 1.00 0.00 O ATOM 97 CB THR A 6 32.075 25.586 -17.633 1.00 0.00 C ATOM 98 OG1 THR A 6 31.097 24.693 -18.164 1.00 0.00 O ATOM 99 CG2 THR A 6 32.513 26.436 -18.824 1.00 0.00 C ATOM 0 H THR A 6 31.946 23.956 -15.561 1.00 0.00 H new ATOM 0 HA THR A 6 33.917 24.524 -17.772 1.00 0.00 H new ATOM 0 HB THR A 6 31.675 26.208 -16.832 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.373 25.209 -18.576 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.646 26.941 -19.249 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.240 27.178 -18.494 1.00 0.00 H new ATOM 0 HG23 THR A 6 32.967 25.796 -19.581 1.00 0.00 H new ATOM 107 N ILE A 7 35.318 25.998 -16.343 1.00 0.00 N ATOM 108 CA ILE A 7 36.326 26.577 -15.420 1.00 0.00 C ATOM 109 C ILE A 7 36.741 27.878 -16.226 1.00 0.00 C ATOM 110 O ILE A 7 37.580 27.677 -17.113 1.00 0.00 O ATOM 111 CB ILE A 7 37.458 25.531 -14.990 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.995 24.200 -14.266 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.490 26.195 -14.032 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.377 23.081 -15.103 1.00 0.00 C ATOM 0 H ILE A 7 35.660 25.866 -17.295 1.00 0.00 H new ATOM 0 HA ILE A 7 35.988 26.837 -14.417 1.00 0.00 H new ATOM 0 HB ILE A 7 37.864 25.241 -15.959 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.862 23.786 -13.751 1.00 0.00 H new ATOM 0 HG13 ILE A 7 36.271 24.476 -13.499 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.250 25.465 -13.753 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.964 27.038 -14.535 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.980 26.548 -13.136 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.116 22.244 -14.455 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.479 23.450 -15.598 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.094 22.749 -15.854 1.00 0.00 H new HETATM 126 N DPR A 8 36.246 29.161 -16.016 1.00 0.00 N HETATM 127 CA DPR A 8 36.838 30.358 -16.668 1.00 0.00 C HETATM 128 CB DPR A 8 36.593 31.450 -15.611 1.00 0.00 C HETATM 129 CG DPR A 8 35.303 31.078 -14.874 1.00 0.00 C HETATM 130 CD DPR A 8 35.248 29.556 -14.979 1.00 0.00 C HETATM 131 C DPR A 8 36.217 30.619 -18.073 1.00 0.00 C HETATM 132 O DPR A 8 35.094 31.132 -18.174 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.327 31.406 -13.835 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.431 31.542 -15.335 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.248 29.223 -15.258 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.482 29.093 -14.020 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.431 31.509 -14.916 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.500 32.429 -16.082 1.00 0.00 H new HETATM 0 HA DPR A 8 37.897 30.279 -16.916 1.00 0.00 H new ATOM 140 N SER A 9 36.958 30.229 -19.123 1.00 0.00 N ATOM 141 CA SER A 9 36.447 30.193 -20.523 1.00 0.00 C ATOM 142 C SER A 9 36.521 28.780 -21.182 1.00 0.00 C ATOM 143 O SER A 9 36.187 28.661 -22.369 1.00 0.00 O ATOM 144 CB SER A 9 37.250 31.236 -21.324 1.00 0.00 C ATOM 145 OG SER A 9 37.017 32.548 -20.825 1.00 0.00 O ATOM 0 H SER A 9 37.929 29.928 -19.036 1.00 0.00 H new ATOM 0 HA SER A 9 35.383 30.431 -20.520 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.314 31.004 -21.267 1.00 0.00 H new ATOM 0 HB3 SER A 9 36.969 31.187 -22.376 1.00 0.00 H new ATOM 0 HG SER A 9 37.538 33.194 -21.347 1.00 0.00 H new ATOM 151 N TYR A 10 36.922 27.723 -20.430 1.00 0.00 N ATOM 152 CA TYR A 10 37.258 26.394 -20.992 1.00 0.00 C ATOM 153 C TYR A 10 36.203 25.380 -20.492 1.00 0.00 C ATOM 154 O TYR A 10 36.000 25.266 -19.276 1.00 0.00 O ATOM 155 CB TYR A 10 38.694 26.027 -20.516 1.00 0.00 C ATOM 156 CG TYR A 10 39.464 25.111 -21.487 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.342 23.729 -21.409 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.299 25.666 -22.453 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.043 22.919 -22.280 1.00 0.00 C ATOM 160 CE2 TYR A 10 40.997 24.848 -23.320 1.00 0.00 C ATOM 161 CZ TYR A 10 40.870 23.477 -23.233 1.00 0.00 C ATOM 162 OH TYR A 10 41.563 22.669 -24.096 1.00 0.00 O ATOM 0 H TYR A 10 37.021 27.771 -19.416 1.00 0.00 H new ATOM 0 HA TYR A 10 37.243 26.388 -22.082 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.263 26.945 -20.371 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.629 25.536 -19.545 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.697 23.287 -20.664 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.401 26.739 -22.525 1.00 0.00 H new ATOM 0 HE1 TYR A 10 39.944 21.846 -22.215 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.644 25.283 -24.068 1.00 0.00 H new ATOM 0 HH TYR A 10 42.097 23.222 -24.704 1.00 0.00 H new ATOM 172 N THR A 11 35.551 24.657 -21.429 1.00 0.00 N ATOM 173 CA THR A 11 34.424 23.738 -21.131 1.00 0.00 C ATOM 174 C THR A 11 35.080 22.334 -21.062 1.00 0.00 C ATOM 175 O THR A 11 35.526 21.815 -22.094 1.00 0.00 O ATOM 176 CB THR A 11 33.344 23.901 -22.246 1.00 0.00 C ATOM 177 OG1 THR A 11 33.112 25.274 -22.556 1.00 0.00 O ATOM 178 CG2 THR A 11 31.960 23.321 -21.933 1.00 0.00 C ATOM 0 H THR A 11 35.791 24.693 -22.420 1.00 0.00 H new ATOM 0 HA THR A 11 33.898 23.933 -20.196 1.00 0.00 H new ATOM 0 HB THR A 11 33.783 23.338 -23.070 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.432 25.340 -23.259 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.294 23.493 -22.778 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.047 22.250 -21.752 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.554 23.807 -21.046 1.00 0.00 H new ATOM 186 N PHE A 12 35.171 21.788 -19.834 1.00 0.00 N ATOM 187 CA PHE A 12 35.841 20.476 -19.589 1.00 0.00 C ATOM 188 C PHE A 12 34.689 19.454 -19.435 1.00 0.00 C ATOM 189 O PHE A 12 33.945 19.522 -18.448 1.00 0.00 O ATOM 190 CB PHE A 12 36.757 20.504 -18.346 1.00 0.00 C ATOM 191 CG PHE A 12 38.062 21.320 -18.451 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.075 22.661 -18.086 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.263 20.707 -18.792 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.266 23.355 -18.009 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.449 21.413 -18.734 1.00 0.00 C ATOM 196 CZ PHE A 12 40.452 22.733 -18.331 1.00 0.00 C ATOM 0 H PHE A 12 34.794 22.225 -18.993 1.00 0.00 H new ATOM 0 HA PHE A 12 36.507 20.214 -20.411 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.179 20.897 -17.509 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.020 19.476 -18.097 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.146 23.164 -17.861 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.268 19.673 -19.104 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.268 24.388 -17.695 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.377 20.931 -19.005 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.383 23.277 -18.268 1.00 0.00 H new ATOM 206 N ARG A 13 34.552 18.521 -20.405 1.00 0.00 N ATOM 207 CA ARG A 13 33.357 17.637 -20.524 1.00 0.00 C ATOM 208 C ARG A 13 33.854 16.169 -20.654 1.00 0.00 C ATOM 209 O ARG A 13 34.595 15.878 -21.600 1.00 0.00 O ATOM 210 CB ARG A 13 32.353 18.046 -21.667 1.00 0.00 C ATOM 211 CG ARG A 13 32.362 19.441 -22.343 1.00 0.00 C ATOM 212 CD ARG A 13 33.364 19.600 -23.499 1.00 0.00 C ATOM 213 NE ARG A 13 33.227 20.939 -24.123 1.00 0.00 N ATOM 214 CZ ARG A 13 33.735 21.323 -25.323 1.00 0.00 C ATOM 215 NH1 ARG A 13 34.469 20.565 -26.151 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.483 22.560 -25.711 1.00 0.00 N ATOM 0 H ARG A 13 35.257 18.356 -21.124 1.00 0.00 H new ATOM 0 HA ARG A 13 32.758 17.750 -19.620 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.480 17.315 -22.466 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.351 17.905 -21.262 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.361 19.652 -22.719 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.583 20.193 -21.586 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.380 19.467 -23.128 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.193 18.825 -24.246 1.00 0.00 H new ATOM 0 HE ARG A 13 32.700 21.639 -23.600 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.692 19.602 -25.898 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.804 20.951 -27.034 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.930 23.178 -25.117 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.842 22.897 -26.604 1.00 0.00 H new ATOM 230 N GLY A 14 33.433 15.288 -19.718 1.00 0.00 N ATOM 231 CA GLY A 14 33.862 13.866 -19.682 1.00 0.00 C ATOM 232 C GLY A 14 33.072 12.920 -18.691 1.00 0.00 C ATOM 233 O GLY A 14 32.304 13.499 -17.913 1.00 0.00 O ATOM 0 H GLY A 14 32.789 15.539 -18.968 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.774 13.457 -20.688 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.919 13.834 -19.416 1.00 0.00 H new ATOM 237 N PRO A 15 33.182 11.532 -18.627 1.00 0.00 N ATOM 238 CA PRO A 15 32.341 10.697 -17.716 1.00 0.00 C ATOM 239 C PRO A 15 32.847 10.658 -16.231 1.00 0.00 C ATOM 240 O PRO A 15 34.002 11.005 -15.955 1.00 0.00 O ATOM 241 CB PRO A 15 32.318 9.339 -18.447 1.00 0.00 C ATOM 242 CG PRO A 15 33.664 9.226 -19.144 1.00 0.00 C ATOM 243 CD PRO A 15 33.963 10.664 -19.558 1.00 0.00 C ATOM 0 HA PRO A 15 31.339 11.096 -17.558 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.170 8.519 -17.745 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.500 9.295 -19.166 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.431 8.831 -18.478 1.00 0.00 H new ATOM 0 HG3 PRO A 15 33.617 8.560 -20.006 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.030 10.877 -19.487 1.00 0.00 H new ATOM 0 HD3 PRO A 15 33.671 10.841 -20.593 1.00 0.00 H new ATOM 251 N GLY A 16 31.948 10.232 -15.311 1.00 0.00 N ATOM 252 CA GLY A 16 32.223 10.119 -13.855 1.00 0.00 C ATOM 253 C GLY A 16 31.991 11.468 -13.161 1.00 0.00 C ATOM 254 O GLY A 16 32.936 12.256 -13.125 1.00 0.00 O ATOM 0 H GLY A 16 30.999 9.953 -15.561 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.577 9.360 -13.414 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.251 9.793 -13.697 1.00 0.00 H new ATOM 258 N CYS A 17 30.760 11.697 -12.662 1.00 0.00 N ATOM 259 CA CYS A 17 30.271 13.024 -12.214 1.00 0.00 C ATOM 260 C CYS A 17 30.615 13.432 -10.717 1.00 0.00 C ATOM 261 O CYS A 17 29.872 12.976 -9.834 1.00 0.00 O ATOM 262 CB CYS A 17 28.755 13.079 -12.498 1.00 0.00 C ATOM 263 SG CYS A 17 28.381 13.011 -14.256 1.00 0.00 S ATOM 0 H CYS A 17 30.065 10.958 -12.556 1.00 0.00 H new ATOM 0 HA CYS A 17 30.816 13.777 -12.784 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.264 12.248 -11.993 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.343 13.996 -12.077 1.00 0.00 H new ATOM 268 N PRO A 18 31.623 14.319 -10.359 1.00 0.00 N ATOM 269 CA PRO A 18 31.747 14.908 -8.991 1.00 0.00 C ATOM 270 C PRO A 18 30.753 16.116 -8.770 1.00 0.00 C ATOM 271 O PRO A 18 29.990 16.461 -9.682 1.00 0.00 O ATOM 272 CB PRO A 18 33.259 15.255 -8.973 1.00 0.00 C ATOM 273 CG PRO A 18 33.642 15.653 -10.399 1.00 0.00 C ATOM 274 CD PRO A 18 32.746 14.751 -11.235 1.00 0.00 C ATOM 0 HA PRO A 18 31.462 14.262 -8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.460 16.070 -8.278 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.847 14.400 -8.640 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.451 16.709 -10.592 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.699 15.478 -10.601 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.370 15.284 -12.109 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.302 13.889 -11.602 1.00 0.00 H new ATOM 282 N THR A 19 30.760 16.728 -7.562 1.00 0.00 N ATOM 283 CA THR A 19 30.090 18.046 -7.287 1.00 0.00 C ATOM 284 C THR A 19 31.187 19.165 -7.177 1.00 0.00 C ATOM 285 O THR A 19 32.359 18.892 -6.885 1.00 0.00 O ATOM 286 CB THR A 19 29.006 18.003 -6.170 1.00 0.00 C ATOM 287 OG1 THR A 19 28.418 19.294 -6.106 1.00 0.00 O ATOM 288 CG2 THR A 19 29.402 17.627 -4.735 1.00 0.00 C ATOM 0 H THR A 19 31.226 16.333 -6.745 1.00 0.00 H new ATOM 0 HA THR A 19 29.461 18.315 -8.136 1.00 0.00 H new ATOM 0 HB THR A 19 28.363 17.180 -6.482 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.726 19.304 -5.412 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.519 17.650 -4.096 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.830 16.625 -4.727 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.138 18.339 -4.362 1.00 0.00 H new ATOM 296 N VAL A 20 30.769 20.423 -7.435 1.00 0.00 N ATOM 297 CA VAL A 20 31.693 21.589 -7.690 1.00 0.00 C ATOM 298 C VAL A 20 31.490 22.744 -6.647 1.00 0.00 C ATOM 299 O VAL A 20 30.417 22.903 -6.053 1.00 0.00 O ATOM 300 CB VAL A 20 31.657 22.073 -9.211 1.00 0.00 C ATOM 301 CG1 VAL A 20 32.324 21.088 -10.203 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.301 22.579 -9.776 1.00 0.00 C ATOM 0 H VAL A 20 29.782 20.677 -7.476 1.00 0.00 H new ATOM 0 HA VAL A 20 32.711 21.234 -7.531 1.00 0.00 H new ATOM 0 HB VAL A 20 32.271 22.971 -9.136 1.00 0.00 H new ATOM 0 HG11 VAL A 20 32.258 21.489 -11.214 1.00 0.00 H new ATOM 0 HG12 VAL A 20 33.372 20.954 -9.934 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.813 20.126 -10.160 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.428 22.874 -10.818 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.560 21.782 -9.712 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.962 23.437 -9.195 1.00 0.00 H new ATOM 312 N LYS A 21 32.575 23.531 -6.489 1.00 0.00 N ATOM 313 CA LYS A 21 32.691 24.684 -5.573 1.00 0.00 C ATOM 314 C LYS A 21 31.972 25.999 -6.132 1.00 0.00 C ATOM 315 O LYS A 21 31.471 25.911 -7.262 1.00 0.00 O ATOM 316 CB LYS A 21 34.242 24.756 -5.249 1.00 0.00 C ATOM 317 CG LYS A 21 35.217 25.891 -5.662 1.00 0.00 C ATOM 318 CD LYS A 21 35.278 26.314 -7.152 1.00 0.00 C ATOM 319 CE LYS A 21 36.421 27.267 -7.562 1.00 0.00 C ATOM 320 NZ LYS A 21 36.195 28.677 -7.185 1.00 0.00 N ATOM 0 H LYS A 21 33.431 23.373 -7.020 1.00 0.00 H new ATOM 0 HA LYS A 21 32.141 24.578 -4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.318 24.686 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.669 23.840 -5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.962 26.775 -5.078 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.221 25.590 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.355 25.411 -7.758 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.331 26.790 -7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.348 26.924 -7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.559 27.208 -8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.595 29.300 -7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.174 28.854 -7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.657 28.871 -6.274 1.00 0.00 H new ATOM 334 N PRO A 22 31.922 27.227 -5.474 1.00 0.00 N ATOM 335 CA PRO A 22 31.290 28.449 -6.051 1.00 0.00 C ATOM 336 C PRO A 22 32.189 29.077 -7.150 1.00 0.00 C ATOM 337 O PRO A 22 33.366 29.337 -6.876 1.00 0.00 O ATOM 338 CB PRO A 22 31.085 29.391 -4.846 1.00 0.00 C ATOM 339 CG PRO A 22 31.239 28.501 -3.619 1.00 0.00 C ATOM 340 CD PRO A 22 32.273 27.473 -4.057 1.00 0.00 C ATOM 0 HA PRO A 22 30.345 28.236 -6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.820 30.196 -4.845 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.101 29.858 -4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.578 29.067 -2.752 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.296 28.030 -3.343 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.289 27.854 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.212 26.561 -3.462 1.00 0.00 H new HETATM 348 N DAL A 23 31.632 29.284 -8.362 1.00 0.00 N HETATM 349 CA DAL A 23 32.421 29.658 -9.574 1.00 0.00 C HETATM 350 CB DAL A 23 32.100 31.126 -9.908 1.00 0.00 C HETATM 351 C DAL A 23 32.157 28.638 -10.728 1.00 0.00 C HETATM 352 O DAL A 23 31.503 28.940 -11.736 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.033 31.230 -10.104 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.377 31.760 -9.066 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.662 31.430 -10.791 1.00 0.00 H new HETATM 0 HA DAL A 23 33.496 29.598 -9.403 1.00 0.00 H new ATOM 358 N VAL A 24 32.663 27.391 -10.533 1.00 0.00 N ATOM 359 CA VAL A 24 32.494 26.228 -11.467 1.00 0.00 C ATOM 360 C VAL A 24 31.030 25.685 -11.239 1.00 0.00 C ATOM 361 O VAL A 24 30.575 25.601 -10.090 1.00 0.00 O ATOM 362 CB VAL A 24 33.619 25.129 -11.246 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.560 23.927 -12.244 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.105 25.619 -11.218 1.00 0.00 C ATOM 0 H VAL A 24 33.212 27.154 -9.707 1.00 0.00 H new ATOM 0 HA VAL A 24 32.617 26.528 -12.508 1.00 0.00 H new ATOM 0 HB VAL A 24 33.349 24.815 -10.238 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.365 23.227 -12.019 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.600 23.420 -12.147 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.674 24.295 -13.264 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.766 24.767 -11.060 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.349 26.096 -12.167 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.237 26.336 -10.407 1.00 0.00 H new ATOM 374 N THR A 25 30.331 25.323 -12.339 1.00 0.00 N ATOM 375 CA THR A 25 28.929 24.876 -12.322 1.00 0.00 C ATOM 376 C THR A 25 28.871 23.730 -13.376 1.00 0.00 C ATOM 377 O THR A 25 28.838 23.938 -14.596 1.00 0.00 O ATOM 378 CB THR A 25 27.918 25.993 -12.667 1.00 0.00 C ATOM 379 OG1 THR A 25 28.288 26.641 -13.878 1.00 0.00 O ATOM 380 CG2 THR A 25 27.633 27.062 -11.594 1.00 0.00 C ATOM 0 H THR A 25 30.736 25.335 -13.275 1.00 0.00 H new ATOM 0 HA THR A 25 28.642 24.556 -11.320 1.00 0.00 H new ATOM 0 HB THR A 25 26.980 25.445 -12.755 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.551 25.969 -14.541 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.906 27.778 -11.978 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.234 26.583 -10.700 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.558 27.582 -11.344 1.00 0.00 H new ATOM 388 N ILE A 26 28.781 22.524 -12.816 1.00 0.00 N ATOM 389 CA ILE A 26 28.743 21.213 -13.512 1.00 0.00 C ATOM 390 C ILE A 26 27.383 20.927 -14.243 1.00 0.00 C ATOM 391 O ILE A 26 26.357 21.518 -13.881 1.00 0.00 O ATOM 392 CB ILE A 26 29.218 20.156 -12.406 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.875 18.877 -13.038 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.170 19.727 -11.299 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.081 18.319 -12.258 1.00 0.00 C ATOM 0 H ILE A 26 28.729 22.416 -11.803 1.00 0.00 H new ATOM 0 HA ILE A 26 29.415 21.162 -14.369 1.00 0.00 H new ATOM 0 HB ILE A 26 29.961 20.741 -11.864 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.118 18.097 -13.115 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.194 19.113 -14.053 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.631 19.009 -10.621 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.854 20.606 -10.737 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.303 19.271 -11.776 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.468 17.437 -12.769 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.861 19.078 -12.202 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.768 18.046 -11.250 1.00 0.00 H new ATOM 407 N ARG A 27 27.400 19.991 -15.220 1.00 0.00 N ATOM 408 CA ARG A 27 26.168 19.433 -15.835 1.00 0.00 C ATOM 409 C ARG A 27 26.483 17.965 -16.149 1.00 0.00 C ATOM 410 O ARG A 27 27.126 17.597 -17.138 1.00 0.00 O ATOM 411 CB ARG A 27 25.683 20.106 -17.138 1.00 0.00 C ATOM 412 CG ARG A 27 25.071 21.487 -17.013 1.00 0.00 C ATOM 413 CD ARG A 27 24.661 22.150 -18.333 1.00 0.00 C ATOM 414 NE ARG A 27 24.075 23.486 -18.060 1.00 0.00 N ATOM 415 CZ ARG A 27 23.555 24.340 -18.980 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.477 24.129 -20.302 1.00 0.00 N ATOM 417 NH2 ARG A 27 23.080 25.487 -18.529 1.00 0.00 N ATOM 0 H ARG A 27 28.261 19.602 -15.604 1.00 0.00 H new ATOM 0 HA ARG A 27 25.359 19.597 -15.123 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.530 20.171 -17.821 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.947 19.451 -17.604 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.192 21.419 -16.373 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.785 22.137 -16.507 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.528 22.249 -18.986 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.937 21.525 -18.856 1.00 0.00 H new ATOM 0 HE ARG A 27 24.061 23.793 -17.087 1.00 0.00 H new ATOM 0 HH11 ARG A 27 23.829 23.259 -20.701 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.066 24.839 -20.908 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.115 25.696 -17.531 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.679 26.163 -19.178 1.00 0.00 H new ATOM 431 N CYS A 28 25.923 17.140 -15.275 1.00 0.00 N ATOM 432 CA CYS A 28 25.875 15.671 -15.466 1.00 0.00 C ATOM 433 C CYS A 28 24.527 15.411 -16.186 1.00 0.00 C ATOM 434 O CYS A 28 23.452 15.429 -15.572 1.00 0.00 O ATOM 435 CB CYS A 28 26.033 14.942 -14.132 1.00 0.00 C ATOM 436 SG CYS A 28 26.403 13.209 -14.421 1.00 0.00 S ATOM 0 H CYS A 28 25.485 17.456 -14.409 1.00 0.00 H new ATOM 0 HA CYS A 28 26.697 15.283 -16.068 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.832 15.401 -13.550 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.118 15.035 -13.547 1.00 0.00 H new ATOM 441 N GLU A 29 24.638 15.273 -17.522 1.00 0.00 N ATOM 442 CA GLU A 29 23.488 15.326 -18.471 1.00 0.00 C ATOM 443 C GLU A 29 22.608 14.066 -18.381 1.00 0.00 C ATOM 444 O GLU A 29 23.147 12.943 -18.485 1.00 0.00 O ATOM 445 CB GLU A 29 23.957 15.530 -19.947 1.00 0.00 C ATOM 446 CG GLU A 29 24.538 16.905 -20.366 1.00 0.00 C ATOM 447 CD GLU A 29 23.499 18.012 -20.553 1.00 0.00 C ATOM 448 OE1 GLU A 29 23.186 18.716 -19.569 1.00 0.00 O ATOM 449 OE2 GLU A 29 22.995 18.179 -21.685 1.00 0.00 O ATOM 450 OXT GLU A 29 21.378 14.204 -18.207 1.00 0.00 O ATOM 0 H GLU A 29 25.534 15.120 -17.986 1.00 0.00 H new ATOM 0 HA GLU A 29 22.892 16.189 -18.172 1.00 0.00 H new ATOM 0 HB2 GLU A 29 24.713 14.774 -20.160 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.106 15.321 -20.595 1.00 0.00 H new ATOM 0 HG2 GLU A 29 25.257 17.225 -19.612 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.088 16.782 -21.299 1.00 0.00 H new TER 457 GLU A 29