USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 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= 0.0157 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.412 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 27.461 8.146 -16.528 1.00 0.00 N ATOM 2 CA SER A 1 27.670 9.499 -15.980 1.00 0.00 C ATOM 3 C SER A 1 28.597 10.296 -16.923 1.00 0.00 C ATOM 4 O SER A 1 29.680 9.813 -17.278 1.00 0.00 O ATOM 5 CB SER A 1 28.294 9.398 -14.584 1.00 0.00 C ATOM 6 OG SER A 1 27.412 8.728 -13.692 1.00 0.00 O ATOM 0 H1 SER A 1 26.837 7.607 -15.894 1.00 0.00 H new ATOM 0 H2 SER A 1 27.022 8.216 -17.468 1.00 0.00 H new ATOM 0 H3 SER A 1 28.376 7.659 -16.608 1.00 0.00 H new ATOM 0 HA SER A 1 26.713 10.015 -15.901 1.00 0.00 H new ATOM 0 HB2 SER A 1 29.241 8.861 -14.640 1.00 0.00 H new ATOM 0 HB3 SER A 1 28.515 10.396 -14.205 1.00 0.00 H new ATOM 0 HG SER A 1 27.825 8.670 -12.805 1.00 0.00 H new ATOM 14 N LYS A 2 28.156 11.515 -17.301 1.00 0.00 N ATOM 15 CA LYS A 2 28.901 12.433 -18.214 1.00 0.00 C ATOM 16 C LYS A 2 28.770 13.880 -17.684 1.00 0.00 C ATOM 17 O LYS A 2 27.636 14.338 -17.504 1.00 0.00 O ATOM 18 CB LYS A 2 28.509 12.311 -19.716 1.00 0.00 C ATOM 19 CG LYS A 2 27.037 12.520 -20.200 1.00 0.00 C ATOM 20 CD LYS A 2 26.779 12.430 -21.722 1.00 0.00 C ATOM 21 CE LYS A 2 26.591 11.019 -22.318 1.00 0.00 C ATOM 22 NZ LYS A 2 26.324 11.098 -23.763 1.00 0.00 N ATOM 0 H LYS A 2 27.267 11.900 -16.983 1.00 0.00 H new ATOM 0 HA LYS A 2 29.948 12.129 -18.201 1.00 0.00 H new ATOM 0 HB2 LYS A 2 29.126 13.025 -20.262 1.00 0.00 H new ATOM 0 HB3 LYS A 2 28.810 11.315 -20.041 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.409 11.779 -19.706 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.704 13.499 -19.857 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.888 13.016 -21.950 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.614 12.906 -22.236 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.485 10.421 -22.140 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.765 10.514 -21.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.200 10.139 -24.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.458 11.650 -23.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.125 11.560 -24.239 1.00 0.00 H new ATOM 36 N TYR A 3 29.912 14.572 -17.469 1.00 0.00 N ATOM 37 CA TYR A 3 29.949 15.968 -16.958 1.00 0.00 C ATOM 38 C TYR A 3 30.473 16.968 -18.022 1.00 0.00 C ATOM 39 O TYR A 3 31.393 16.621 -18.773 1.00 0.00 O ATOM 40 CB TYR A 3 30.759 16.045 -15.629 1.00 0.00 C ATOM 41 CG TYR A 3 32.311 15.852 -15.611 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.909 14.673 -16.048 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.135 16.866 -15.127 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.285 14.542 -16.061 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.505 16.698 -15.079 1.00 0.00 C ATOM 46 CZ TYR A 3 35.081 15.546 -15.561 1.00 0.00 C ATOM 47 OH TYR A 3 36.443 15.399 -15.545 1.00 0.00 O ATOM 0 H TYR A 3 30.837 14.180 -17.644 1.00 0.00 H new ATOM 0 HA TYR A 3 28.924 16.269 -16.741 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.555 17.021 -15.189 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.338 15.298 -14.956 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.291 13.852 -16.380 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.698 17.793 -14.786 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.737 13.648 -16.465 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.127 17.475 -14.661 1.00 0.00 H new ATOM 0 HH TYR A 3 36.854 16.201 -15.160 1.00 0.00 H new ATOM 57 N GLU A 4 29.927 18.207 -18.026 1.00 0.00 N ATOM 58 CA GLU A 4 30.486 19.347 -18.809 1.00 0.00 C ATOM 59 C GLU A 4 30.660 20.441 -17.717 1.00 0.00 C ATOM 60 O GLU A 4 29.675 21.118 -17.408 1.00 0.00 O ATOM 61 CB GLU A 4 29.620 19.583 -20.100 1.00 0.00 C ATOM 62 CG GLU A 4 29.440 21.005 -20.686 1.00 0.00 C ATOM 63 CD GLU A 4 28.488 21.062 -21.880 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.747 20.398 -22.908 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.468 21.779 -21.790 1.00 0.00 O ATOM 0 H GLU A 4 29.092 18.449 -17.492 1.00 0.00 H new ATOM 0 HA GLU A 4 31.457 19.241 -19.293 1.00 0.00 H new ATOM 0 HB2 GLU A 4 30.046 18.963 -20.889 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.623 19.194 -19.892 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.067 21.666 -19.904 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.414 21.389 -20.990 1.00 0.00 H new ATOM 72 N TYR A 5 31.880 20.558 -17.127 1.00 0.00 N ATOM 73 CA TYR A 5 32.187 21.541 -16.054 1.00 0.00 C ATOM 74 C TYR A 5 33.141 22.563 -16.667 1.00 0.00 C ATOM 75 O TYR A 5 34.187 22.206 -17.224 1.00 0.00 O ATOM 76 CB TYR A 5 32.711 20.894 -14.728 1.00 0.00 C ATOM 77 CG TYR A 5 34.181 20.482 -14.396 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.094 20.065 -15.358 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.632 20.608 -13.081 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.425 19.865 -15.031 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.965 20.445 -12.766 1.00 0.00 C ATOM 82 CZ TYR A 5 36.861 20.067 -13.740 1.00 0.00 C ATOM 83 OH TYR A 5 38.189 19.922 -13.434 1.00 0.00 O ATOM 0 H TYR A 5 32.677 19.974 -17.382 1.00 0.00 H new ATOM 0 HA TYR A 5 31.273 22.032 -15.719 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.418 21.583 -13.936 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.120 19.987 -14.596 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.762 19.895 -16.371 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.925 20.837 -12.297 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.124 19.549 -15.791 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.306 20.614 -11.755 1.00 0.00 H new ATOM 0 HH TYR A 5 38.326 20.102 -12.480 1.00 0.00 H new ATOM 93 N THR A 6 32.709 23.823 -16.562 1.00 0.00 N ATOM 94 CA THR A 6 33.327 24.959 -17.274 1.00 0.00 C ATOM 95 C THR A 6 34.046 25.815 -16.199 1.00 0.00 C ATOM 96 O THR A 6 33.471 26.117 -15.144 1.00 0.00 O ATOM 97 CB THR A 6 32.208 25.718 -18.047 1.00 0.00 C ATOM 98 OG1 THR A 6 31.298 24.823 -18.686 1.00 0.00 O ATOM 99 CG2 THR A 6 32.744 26.597 -19.175 1.00 0.00 C ATOM 0 H THR A 6 31.916 24.091 -15.979 1.00 0.00 H new ATOM 0 HA THR A 6 34.066 24.663 -18.019 1.00 0.00 H new ATOM 0 HB THR A 6 31.726 26.320 -17.277 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.611 25.337 -19.158 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.913 27.097 -19.673 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.423 27.344 -18.763 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.279 25.978 -19.895 1.00 0.00 H new ATOM 107 N ILE A 7 35.292 26.211 -16.518 1.00 0.00 N ATOM 108 CA ILE A 7 36.222 26.804 -15.524 1.00 0.00 C ATOM 109 C ILE A 7 36.725 28.095 -16.293 1.00 0.00 C ATOM 110 O ILE A 7 37.625 27.872 -17.113 1.00 0.00 O ATOM 111 CB ILE A 7 37.287 25.747 -14.979 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.708 24.457 -14.258 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.275 26.395 -13.969 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.290 23.298 -15.143 1.00 0.00 C ATOM 0 H ILE A 7 35.684 26.133 -17.457 1.00 0.00 H new ATOM 0 HA ILE A 7 35.799 27.096 -14.563 1.00 0.00 H new ATOM 0 HB ILE A 7 37.767 25.424 -15.903 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.461 24.094 -13.559 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.844 24.760 -13.667 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.984 25.644 -13.621 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.816 27.205 -14.458 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.719 26.791 -13.119 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.914 22.484 -14.523 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.506 23.626 -15.826 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.149 22.950 -15.717 1.00 0.00 H new HETATM 126 N DPR A 8 36.247 29.390 -16.116 1.00 0.00 N HETATM 127 CA DPR A 8 36.918 30.574 -16.712 1.00 0.00 C HETATM 128 CB DPR A 8 36.599 31.674 -15.683 1.00 0.00 C HETATM 129 CG DPR A 8 35.243 31.327 -15.061 1.00 0.00 C HETATM 130 CD DPR A 8 35.173 29.806 -15.166 1.00 0.00 C HETATM 131 C DPR A 8 36.429 30.849 -18.166 1.00 0.00 C HETATM 132 O DPR A 8 35.298 31.316 -18.359 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.181 31.660 -14.025 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.423 31.803 -15.598 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.194 29.488 -15.525 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.320 29.344 -14.190 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.373 31.722 -14.917 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.564 32.652 -16.163 1.00 0.00 H new HETATM 0 HA DPR A 8 37.993 30.470 -16.863 1.00 0.00 H new ATOM 140 N SER A 9 37.288 30.536 -19.151 1.00 0.00 N ATOM 141 CA SER A 9 36.910 30.524 -20.593 1.00 0.00 C ATOM 142 C SER A 9 36.989 29.110 -21.253 1.00 0.00 C ATOM 143 O SER A 9 36.837 29.015 -22.479 1.00 0.00 O ATOM 144 CB SER A 9 37.825 31.544 -21.301 1.00 0.00 C ATOM 145 OG SER A 9 37.589 32.861 -20.816 1.00 0.00 O ATOM 0 H SER A 9 38.262 30.284 -18.982 1.00 0.00 H new ATOM 0 HA SER A 9 35.860 30.800 -20.693 1.00 0.00 H new ATOM 0 HB2 SER A 9 38.869 31.275 -21.140 1.00 0.00 H new ATOM 0 HB3 SER A 9 37.649 31.511 -22.376 1.00 0.00 H new ATOM 0 HG SER A 9 38.181 33.491 -21.278 1.00 0.00 H new ATOM 151 N TYR A 10 37.183 28.023 -20.461 1.00 0.00 N ATOM 152 CA TYR A 10 37.513 26.676 -20.983 1.00 0.00 C ATOM 153 C TYR A 10 36.409 25.693 -20.530 1.00 0.00 C ATOM 154 O TYR A 10 36.128 25.616 -19.326 1.00 0.00 O ATOM 155 CB TYR A 10 38.908 26.280 -20.409 1.00 0.00 C ATOM 156 CG TYR A 10 39.732 25.364 -21.333 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.594 23.983 -21.272 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.635 25.916 -22.239 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.342 23.170 -22.100 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.380 25.096 -23.063 1.00 0.00 C ATOM 161 CZ TYR A 10 41.235 23.726 -22.994 1.00 0.00 C ATOM 162 OH TYR A 10 41.976 22.916 -23.814 1.00 0.00 O ATOM 0 H TYR A 10 37.114 28.059 -19.444 1.00 0.00 H new ATOM 0 HA TYR A 10 37.558 26.655 -22.072 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.479 27.188 -20.212 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.766 25.779 -19.451 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.898 23.543 -20.573 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.753 26.988 -22.297 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.228 22.097 -22.048 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.079 25.529 -23.764 1.00 0.00 H new ATOM 0 HH TYR A 10 42.554 23.467 -24.382 1.00 0.00 H new ATOM 172 N THR A 11 35.817 24.938 -21.483 1.00 0.00 N ATOM 173 CA THR A 11 34.770 23.926 -21.198 1.00 0.00 C ATOM 174 C THR A 11 35.525 22.574 -21.127 1.00 0.00 C ATOM 175 O THR A 11 36.125 22.145 -22.122 1.00 0.00 O ATOM 176 CB THR A 11 33.677 23.966 -22.308 1.00 0.00 C ATOM 177 OG1 THR A 11 33.311 25.307 -22.626 1.00 0.00 O ATOM 178 CG2 THR A 11 32.359 23.254 -21.953 1.00 0.00 C ATOM 0 H THR A 11 36.051 25.012 -22.473 1.00 0.00 H new ATOM 0 HA THR A 11 34.236 24.105 -20.265 1.00 0.00 H new ATOM 0 HB THR A 11 34.152 23.444 -23.139 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.625 25.302 -23.326 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.664 23.338 -22.788 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.557 22.202 -21.750 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.921 23.718 -21.069 1.00 0.00 H new ATOM 186 N PHE A 12 35.469 21.958 -19.938 1.00 0.00 N ATOM 187 CA PHE A 12 36.140 20.653 -19.679 1.00 0.00 C ATOM 188 C PHE A 12 34.992 19.617 -19.624 1.00 0.00 C ATOM 189 O PHE A 12 34.151 19.691 -18.719 1.00 0.00 O ATOM 190 CB PHE A 12 36.965 20.690 -18.375 1.00 0.00 C ATOM 191 CG PHE A 12 38.257 21.535 -18.390 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.215 22.875 -18.019 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.488 20.956 -18.674 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.381 23.602 -17.890 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.650 21.694 -18.559 1.00 0.00 C ATOM 196 CZ PHE A 12 40.597 23.013 -18.157 1.00 0.00 C ATOM 0 H PHE A 12 34.968 22.334 -19.133 1.00 0.00 H new ATOM 0 HA PHE A 12 36.862 20.400 -20.455 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.323 21.066 -17.578 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.232 19.666 -18.113 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.263 23.350 -17.831 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.536 19.923 -18.986 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.340 24.635 -17.579 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.602 21.237 -18.784 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.508 23.583 -18.052 1.00 0.00 H new ATOM 206 N ARG A 13 34.939 18.692 -20.610 1.00 0.00 N ATOM 207 CA ARG A 13 33.771 17.780 -20.810 1.00 0.00 C ATOM 208 C ARG A 13 34.322 16.323 -20.850 1.00 0.00 C ATOM 209 O ARG A 13 35.154 16.033 -21.720 1.00 0.00 O ATOM 210 CB ARG A 13 32.897 18.075 -22.075 1.00 0.00 C ATOM 211 CG ARG A 13 32.472 19.509 -22.494 1.00 0.00 C ATOM 212 CD ARG A 13 31.594 19.554 -23.763 1.00 0.00 C ATOM 213 NE ARG A 13 31.307 20.947 -24.183 1.00 0.00 N ATOM 214 CZ ARG A 13 30.622 21.329 -25.293 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.083 20.512 -26.210 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.475 22.626 -25.487 1.00 0.00 N ATOM 0 H ARG A 13 35.690 18.551 -21.285 1.00 0.00 H new ATOM 0 HA ARG A 13 33.086 17.943 -19.978 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.430 17.649 -22.925 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.977 17.502 -21.956 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.928 19.972 -21.671 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.367 20.109 -22.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.098 19.026 -24.573 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.657 19.030 -23.576 1.00 0.00 H new ATOM 0 HE ARG A 13 31.658 21.691 -23.580 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.170 19.501 -26.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.586 20.902 -27.011 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.868 23.289 -24.819 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.969 22.965 -26.305 1.00 0.00 H new ATOM 230 N GLY A 14 33.852 15.438 -19.939 1.00 0.00 N ATOM 231 CA GLY A 14 34.283 14.013 -19.890 1.00 0.00 C ATOM 232 C GLY A 14 33.404 13.046 -19.002 1.00 0.00 C ATOM 233 O GLY A 14 32.264 13.463 -18.765 1.00 0.00 O ATOM 0 H GLY A 14 33.170 15.685 -19.222 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.297 13.624 -20.908 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.308 13.978 -19.522 1.00 0.00 H new ATOM 237 N PRO A 15 33.797 11.806 -18.493 1.00 0.00 N ATOM 238 CA PRO A 15 32.873 10.922 -17.718 1.00 0.00 C ATOM 239 C PRO A 15 32.899 11.155 -16.166 1.00 0.00 C ATOM 240 O PRO A 15 33.904 11.630 -15.627 1.00 0.00 O ATOM 241 CB PRO A 15 33.337 9.523 -18.158 1.00 0.00 C ATOM 242 CG PRO A 15 34.843 9.633 -18.341 1.00 0.00 C ATOM 243 CD PRO A 15 35.036 11.057 -18.865 1.00 0.00 C ATOM 0 HA PRO A 15 31.820 11.113 -17.925 1.00 0.00 H new ATOM 0 HB2 PRO A 15 33.087 8.773 -17.408 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.850 9.222 -19.085 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.374 9.475 -17.402 1.00 0.00 H new ATOM 0 HG3 PRO A 15 35.217 8.891 -19.047 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.919 11.519 -18.423 1.00 0.00 H new ATOM 0 HD3 PRO A 15 35.183 11.058 -19.945 1.00 0.00 H new ATOM 251 N GLY A 16 31.799 10.769 -15.487 1.00 0.00 N ATOM 252 CA GLY A 16 31.677 10.808 -14.011 1.00 0.00 C ATOM 253 C GLY A 16 31.276 12.208 -13.522 1.00 0.00 C ATOM 254 O GLY A 16 32.105 13.118 -13.628 1.00 0.00 O ATOM 0 H GLY A 16 30.961 10.418 -15.951 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.934 10.080 -13.686 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.625 10.520 -13.558 1.00 0.00 H new ATOM 258 N CYS A 17 30.033 12.357 -13.020 1.00 0.00 N ATOM 259 CA CYS A 17 29.453 13.686 -12.676 1.00 0.00 C ATOM 260 C CYS A 17 29.337 13.901 -11.113 1.00 0.00 C ATOM 261 O CYS A 17 28.221 13.720 -10.608 1.00 0.00 O ATOM 262 CB CYS A 17 28.245 13.969 -13.573 1.00 0.00 C ATOM 263 SG CYS A 17 26.671 13.353 -12.980 1.00 0.00 S ATOM 0 H CYS A 17 29.404 11.574 -12.841 1.00 0.00 H new ATOM 0 HA CYS A 17 30.131 14.504 -12.921 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.163 15.047 -13.710 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.436 13.536 -14.555 1.00 0.00 H new ATOM 268 N PRO A 18 30.402 14.323 -10.320 1.00 0.00 N ATOM 269 CA PRO A 18 30.267 14.681 -8.877 1.00 0.00 C ATOM 270 C PRO A 18 29.813 16.171 -8.634 1.00 0.00 C ATOM 271 O PRO A 18 29.614 16.931 -9.590 1.00 0.00 O ATOM 272 CB PRO A 18 31.677 14.273 -8.376 1.00 0.00 C ATOM 273 CG PRO A 18 32.664 14.598 -9.495 1.00 0.00 C ATOM 274 CD PRO A 18 31.832 14.365 -10.747 1.00 0.00 C ATOM 0 HA PRO A 18 29.468 14.184 -8.327 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.934 14.816 -7.466 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.707 13.211 -8.133 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.024 15.625 -9.433 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.540 13.950 -9.464 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.995 15.163 -11.472 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.117 13.431 -11.231 1.00 0.00 H new ATOM 282 N THR A 19 29.695 16.570 -7.342 1.00 0.00 N ATOM 283 CA THR A 19 29.496 17.981 -6.884 1.00 0.00 C ATOM 284 C THR A 19 30.669 18.944 -7.266 1.00 0.00 C ATOM 285 O THR A 19 31.793 18.478 -7.493 1.00 0.00 O ATOM 286 CB THR A 19 29.256 18.001 -5.335 1.00 0.00 C ATOM 287 OG1 THR A 19 30.084 17.081 -4.629 1.00 0.00 O ATOM 288 CG2 THR A 19 27.808 17.833 -4.900 1.00 0.00 C ATOM 0 H THR A 19 29.736 15.909 -6.567 1.00 0.00 H new ATOM 0 HA THR A 19 28.620 18.359 -7.410 1.00 0.00 H new ATOM 0 HB THR A 19 29.543 19.016 -5.062 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.893 17.138 -3.670 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.749 17.861 -3.812 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.207 18.641 -5.317 1.00 0.00 H new ATOM 0 HG23 THR A 19 27.429 16.876 -5.259 1.00 0.00 H new ATOM 296 N VAL A 20 30.380 20.275 -7.302 1.00 0.00 N ATOM 297 CA VAL A 20 31.390 21.327 -7.632 1.00 0.00 C ATOM 298 C VAL A 20 31.341 22.523 -6.611 1.00 0.00 C ATOM 299 O VAL A 20 30.309 22.772 -5.975 1.00 0.00 O ATOM 300 CB VAL A 20 31.387 21.776 -9.159 1.00 0.00 C ATOM 301 CG1 VAL A 20 31.950 20.724 -10.142 1.00 0.00 C ATOM 302 CG2 VAL A 20 30.083 22.408 -9.723 1.00 0.00 C ATOM 0 H VAL A 20 29.451 20.648 -7.106 1.00 0.00 H new ATOM 0 HA VAL A 20 32.367 20.860 -7.508 1.00 0.00 H new ATOM 0 HB VAL A 20 32.092 22.605 -9.101 1.00 0.00 H new ATOM 0 HG11 VAL A 20 31.908 21.116 -11.158 1.00 0.00 H new ATOM 0 HG12 VAL A 20 32.984 20.500 -9.882 1.00 0.00 H new ATOM 0 HG13 VAL A 20 31.355 19.813 -10.080 1.00 0.00 H new ATOM 0 HG21 VAL A 20 30.227 22.664 -10.773 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.264 21.694 -9.633 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.842 23.309 -9.159 1.00 0.00 H new ATOM 312 N LYS A 21 32.491 23.230 -6.481 1.00 0.00 N ATOM 313 CA LYS A 21 32.685 24.385 -5.576 1.00 0.00 C ATOM 314 C LYS A 21 32.085 25.750 -6.109 1.00 0.00 C ATOM 315 O LYS A 21 31.861 25.791 -7.326 1.00 0.00 O ATOM 316 CB LYS A 21 34.204 24.504 -5.229 1.00 0.00 C ATOM 317 CG LYS A 21 35.365 24.686 -6.254 1.00 0.00 C ATOM 318 CD LYS A 21 35.365 25.983 -7.100 1.00 0.00 C ATOM 319 CE LYS A 21 36.676 26.352 -7.829 1.00 0.00 C ATOM 320 NZ LYS A 21 37.706 26.928 -6.939 1.00 0.00 N ATOM 0 H LYS A 21 33.329 23.005 -7.017 1.00 0.00 H new ATOM 0 HA LYS A 21 32.109 24.188 -4.672 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.284 25.345 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.448 23.605 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.308 24.638 -5.709 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.349 23.837 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.576 25.899 -7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.098 26.813 -6.446 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.079 25.460 -8.308 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.453 27.066 -8.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.557 27.152 -7.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.340 27.797 -6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.947 26.241 -6.196 1.00 0.00 H new ATOM 334 N PRO A 22 31.847 26.899 -5.346 1.00 0.00 N ATOM 335 CA PRO A 22 31.280 28.166 -5.903 1.00 0.00 C ATOM 336 C PRO A 22 32.220 28.837 -6.938 1.00 0.00 C ATOM 337 O PRO A 22 33.406 29.013 -6.634 1.00 0.00 O ATOM 338 CB PRO A 22 31.039 29.061 -4.674 1.00 0.00 C ATOM 339 CG PRO A 22 30.935 28.085 -3.510 1.00 0.00 C ATOM 340 CD PRO A 22 31.945 27.002 -3.869 1.00 0.00 C ATOM 0 HA PRO A 22 30.362 27.981 -6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.857 29.766 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.127 29.648 -4.783 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.178 28.563 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.928 27.680 -3.414 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.952 27.274 -3.553 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.705 26.055 -3.386 1.00 0.00 H new HETATM 348 N DAL A 23 31.683 29.162 -8.130 1.00 0.00 N HETATM 349 CA DAL A 23 32.499 29.569 -9.310 1.00 0.00 C HETATM 350 CB DAL A 23 32.182 31.046 -9.599 1.00 0.00 C HETATM 351 C DAL A 23 32.253 28.577 -10.493 1.00 0.00 C HETATM 352 O DAL A 23 31.656 28.916 -11.523 1.00 0.00 O HETATM 0 HB3 DAL A 23 31.119 31.155 -9.814 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.440 31.650 -8.729 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.762 31.381 -10.459 1.00 0.00 H new HETATM 0 HA DAL A 23 33.572 29.507 -9.129 1.00 0.00 H new ATOM 358 N VAL A 24 32.709 27.309 -10.297 1.00 0.00 N ATOM 359 CA VAL A 24 32.512 26.159 -11.238 1.00 0.00 C ATOM 360 C VAL A 24 31.052 25.641 -10.964 1.00 0.00 C ATOM 361 O VAL A 24 30.695 25.401 -9.803 1.00 0.00 O ATOM 362 CB VAL A 24 33.614 25.034 -11.050 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.509 23.840 -12.052 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.102 25.505 -11.062 1.00 0.00 C ATOM 0 H VAL A 24 33.236 27.047 -9.464 1.00 0.00 H new ATOM 0 HA VAL A 24 32.627 26.466 -12.278 1.00 0.00 H new ATOM 0 HB VAL A 24 33.362 24.709 -10.040 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.303 23.122 -11.847 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.541 23.353 -11.937 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.610 24.211 -13.072 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.757 24.645 -10.925 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.325 25.982 -12.016 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.265 26.218 -10.253 1.00 0.00 H new ATOM 374 N THR A 25 30.257 25.473 -12.040 1.00 0.00 N ATOM 375 CA THR A 25 28.860 25.027 -11.981 1.00 0.00 C ATOM 376 C THR A 25 28.758 24.046 -13.181 1.00 0.00 C ATOM 377 O THR A 25 28.722 24.430 -14.358 1.00 0.00 O ATOM 378 CB THR A 25 27.840 26.181 -12.118 1.00 0.00 C ATOM 379 OG1 THR A 25 28.149 26.993 -13.245 1.00 0.00 O ATOM 380 CG2 THR A 25 27.623 27.089 -10.892 1.00 0.00 C ATOM 0 H THR A 25 30.580 25.649 -12.992 1.00 0.00 H new ATOM 0 HA THR A 25 28.618 24.579 -11.017 1.00 0.00 H new ATOM 0 HB THR A 25 26.895 25.650 -12.236 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.442 26.424 -13.987 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.883 27.853 -11.131 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.268 26.490 -10.054 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.564 27.568 -10.623 1.00 0.00 H new ATOM 388 N ILE A 26 28.660 22.772 -12.801 1.00 0.00 N ATOM 389 CA ILE A 26 28.659 21.578 -13.680 1.00 0.00 C ATOM 390 C ILE A 26 27.353 21.433 -14.549 1.00 0.00 C ATOM 391 O ILE A 26 26.326 22.075 -14.296 1.00 0.00 O ATOM 392 CB ILE A 26 29.022 20.348 -12.708 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.689 19.124 -13.456 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.853 19.803 -11.791 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.830 18.458 -12.655 1.00 0.00 C ATOM 0 H ILE A 26 28.574 22.519 -11.817 1.00 0.00 H new ATOM 0 HA ILE A 26 29.402 21.641 -14.475 1.00 0.00 H new ATOM 0 HB ILE A 26 29.746 20.820 -12.044 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.923 18.378 -13.670 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.080 19.464 -14.415 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.222 18.977 -11.184 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.499 20.602 -11.140 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.032 19.455 -12.417 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.240 17.627 -13.229 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.615 19.189 -12.463 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.441 18.087 -11.707 1.00 0.00 H new ATOM 407 N ARG A 27 27.483 20.589 -15.580 1.00 0.00 N ATOM 408 CA ARG A 27 26.394 19.989 -16.342 1.00 0.00 C ATOM 409 C ARG A 27 26.728 18.514 -16.038 1.00 0.00 C ATOM 410 O ARG A 27 27.884 18.084 -16.103 1.00 0.00 O ATOM 411 CB ARG A 27 26.524 20.167 -17.888 1.00 0.00 C ATOM 412 CG ARG A 27 25.752 21.280 -18.597 1.00 0.00 C ATOM 413 CD ARG A 27 26.305 22.712 -18.494 1.00 0.00 C ATOM 414 NE ARG A 27 25.441 23.646 -19.260 1.00 0.00 N ATOM 415 CZ ARG A 27 25.437 25.000 -19.165 1.00 0.00 C ATOM 416 NH1 ARG A 27 26.213 25.740 -18.358 1.00 0.00 N ATOM 417 NH2 ARG A 27 24.587 25.651 -19.938 1.00 0.00 N ATOM 0 H ARG A 27 28.399 20.295 -15.918 1.00 0.00 H new ATOM 0 HA ARG A 27 25.414 20.393 -16.089 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.581 20.314 -18.110 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.230 19.224 -18.349 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.686 21.021 -19.654 1.00 0.00 H new ATOM 0 HG3 ARG A 27 24.735 21.284 -18.205 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.350 23.019 -17.449 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.324 22.746 -18.880 1.00 0.00 H new ATOM 0 HE ARG A 27 24.787 23.229 -19.922 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.885 25.286 -17.739 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.131 26.757 -18.363 1.00 0.00 H new ATOM 0 HH21 ARG A 27 23.973 25.135 -20.568 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.544 26.670 -19.905 1.00 0.00 H new ATOM 431 N CYS A 28 25.693 17.767 -15.708 1.00 0.00 N ATOM 432 CA CYS A 28 25.749 16.279 -15.746 1.00 0.00 C ATOM 433 C CYS A 28 24.930 15.797 -16.984 1.00 0.00 C ATOM 434 O CYS A 28 23.870 15.167 -16.880 1.00 0.00 O ATOM 435 CB CYS A 28 25.361 15.746 -14.369 1.00 0.00 C ATOM 436 SG CYS A 28 25.366 13.944 -14.374 1.00 0.00 S ATOM 0 H CYS A 28 24.794 18.145 -15.408 1.00 0.00 H new ATOM 0 HA CYS A 28 26.743 15.864 -15.909 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.059 16.117 -13.618 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.372 16.113 -14.094 1.00 0.00 H new ATOM 441 N GLU A 29 25.468 16.182 -18.169 1.00 0.00 N ATOM 442 CA GLU A 29 24.821 16.061 -19.509 1.00 0.00 C ATOM 443 C GLU A 29 25.906 16.284 -20.577 1.00 0.00 C ATOM 444 O GLU A 29 26.097 15.393 -21.430 1.00 0.00 O ATOM 445 CB GLU A 29 23.503 16.835 -19.821 1.00 0.00 C ATOM 446 CG GLU A 29 23.479 18.347 -19.579 1.00 0.00 C ATOM 447 CD GLU A 29 22.138 18.975 -19.926 1.00 0.00 C ATOM 448 OE1 GLU A 29 21.163 18.766 -19.173 1.00 0.00 O ATOM 449 OE2 GLU A 29 22.053 19.682 -20.954 1.00 0.00 O ATOM 450 OXT GLU A 29 26.550 17.357 -20.579 1.00 0.00 O ATOM 0 H GLU A 29 26.397 16.600 -18.224 1.00 0.00 H new ATOM 0 HA GLU A 29 24.410 15.051 -19.514 1.00 0.00 H new ATOM 0 HB2 GLU A 29 23.254 16.661 -20.868 1.00 0.00 H new ATOM 0 HB3 GLU A 29 22.706 16.390 -19.226 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.710 18.547 -18.533 1.00 0.00 H new ATOM 0 HG3 GLU A 29 24.261 18.819 -20.174 1.00 0.00 H new TER 457 GLU A 29