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 Single : A 1 SER N :NH3+ -156:sc= 0.217 (180deg=0.0957) 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= -0.124 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.885 19.369 -10.890 1.00 0.00 N ATOM 2 CA SER A 1 22.095 18.410 -9.778 1.00 0.00 C ATOM 3 C SER A 1 23.490 17.717 -9.745 1.00 0.00 C ATOM 4 O SER A 1 24.087 17.695 -8.663 1.00 0.00 O ATOM 5 CB SER A 1 20.906 17.432 -9.722 1.00 0.00 C ATOM 6 OG SER A 1 21.019 16.590 -8.583 1.00 0.00 O ATOM 0 H1 SER A 1 21.149 20.054 -10.623 1.00 0.00 H new ATOM 0 H2 SER A 1 22.773 19.873 -11.086 1.00 0.00 H new ATOM 0 H3 SER A 1 21.585 18.853 -11.742 1.00 0.00 H new ATOM 0 HA SER A 1 22.119 18.988 -8.854 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.969 17.988 -9.681 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.879 16.828 -10.629 1.00 0.00 H new ATOM 0 HG SER A 1 20.258 15.973 -8.555 1.00 0.00 H new ATOM 14 N LYS A 2 23.993 17.159 -10.876 1.00 0.00 N ATOM 15 CA LYS A 2 25.326 16.530 -10.995 1.00 0.00 C ATOM 16 C LYS A 2 25.941 17.197 -12.266 1.00 0.00 C ATOM 17 O LYS A 2 25.688 16.749 -13.392 1.00 0.00 O ATOM 18 CB LYS A 2 25.110 14.986 -11.051 1.00 0.00 C ATOM 19 CG LYS A 2 26.398 14.138 -11.017 1.00 0.00 C ATOM 20 CD LYS A 2 26.170 12.610 -11.078 1.00 0.00 C ATOM 21 CE LYS A 2 27.445 11.741 -11.059 1.00 0.00 C ATOM 22 NZ LYS A 2 28.033 11.564 -9.714 1.00 0.00 N ATOM 0 H LYS A 2 23.467 17.136 -11.750 1.00 0.00 H new ATOM 0 HA LYS A 2 26.021 16.678 -10.168 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.480 14.693 -10.211 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.560 14.745 -11.961 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.031 14.430 -11.855 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.947 14.373 -10.105 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.543 12.321 -10.234 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.610 12.381 -11.985 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.210 10.761 -11.473 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.190 12.193 -11.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.884 10.970 -9.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.289 12.493 -9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.340 11.104 -9.090 1.00 0.00 H new ATOM 36 N TYR A 3 26.720 18.279 -12.047 1.00 0.00 N ATOM 37 CA TYR A 3 27.338 19.093 -13.132 1.00 0.00 C ATOM 38 C TYR A 3 28.699 18.482 -13.594 1.00 0.00 C ATOM 39 O TYR A 3 29.467 18.008 -12.750 1.00 0.00 O ATOM 40 CB TYR A 3 27.425 20.586 -12.683 1.00 0.00 C ATOM 41 CG TYR A 3 28.471 20.973 -11.608 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.795 21.189 -11.973 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.118 21.071 -10.271 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.739 21.506 -11.021 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.074 21.358 -9.319 1.00 0.00 C ATOM 46 CZ TYR A 3 30.383 21.587 -9.691 1.00 0.00 C ATOM 47 OH TYR A 3 31.324 21.896 -8.745 1.00 0.00 O ATOM 0 H TYR A 3 26.942 18.619 -11.111 1.00 0.00 H new ATOM 0 HA TYR A 3 26.706 19.070 -14.020 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.622 21.188 -13.570 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.443 20.878 -12.311 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.085 21.108 -13.010 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.090 20.922 -9.974 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.761 21.692 -11.317 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.796 21.404 -8.276 1.00 0.00 H new ATOM 0 HH TYR A 3 30.904 21.913 -7.860 1.00 0.00 H new ATOM 57 N GLU A 4 28.984 18.555 -14.912 1.00 0.00 N ATOM 58 CA GLU A 4 30.296 18.190 -15.519 1.00 0.00 C ATOM 59 C GLU A 4 30.620 19.364 -16.486 1.00 0.00 C ATOM 60 O GLU A 4 29.865 19.575 -17.445 1.00 0.00 O ATOM 61 CB GLU A 4 30.167 16.792 -16.198 1.00 0.00 C ATOM 62 CG GLU A 4 31.403 16.204 -16.919 1.00 0.00 C ATOM 63 CD GLU A 4 31.128 14.818 -17.499 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.762 13.857 -16.823 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.338 14.777 -18.853 1.00 0.00 O ATOM 0 H GLU A 4 28.302 18.874 -15.601 1.00 0.00 H new ATOM 0 HA GLU A 4 31.117 18.078 -14.811 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.859 16.079 -15.433 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.356 16.850 -16.924 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.708 16.877 -17.720 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.236 16.144 -16.218 1.00 0.00 H new ATOM 73 N TYR A 5 31.754 20.070 -16.252 1.00 0.00 N ATOM 74 CA TYR A 5 32.274 21.100 -17.202 1.00 0.00 C ATOM 75 C TYR A 5 33.780 20.918 -17.466 1.00 0.00 C ATOM 76 O TYR A 5 34.575 21.104 -16.540 1.00 0.00 O ATOM 77 CB TYR A 5 31.925 22.538 -16.781 1.00 0.00 C ATOM 78 CG TYR A 5 32.523 23.183 -15.508 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.733 23.868 -15.576 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.808 23.205 -14.317 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.216 24.542 -14.472 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.297 23.880 -13.216 1.00 0.00 C ATOM 83 CZ TYR A 5 33.503 24.544 -13.291 1.00 0.00 C ATOM 84 OH TYR A 5 33.977 25.230 -12.204 1.00 0.00 O ATOM 0 H TYR A 5 32.328 19.950 -15.418 1.00 0.00 H new ATOM 0 HA TYR A 5 31.757 20.937 -18.148 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.191 23.185 -17.617 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.841 22.582 -16.677 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.297 23.872 -16.497 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.861 22.690 -14.252 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.156 25.070 -14.533 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.734 23.888 -12.295 1.00 0.00 H new ATOM 0 HH TYR A 5 33.353 25.128 -11.455 1.00 0.00 H new ATOM 94 N THR A 6 34.154 20.585 -18.722 1.00 0.00 N ATOM 95 CA THR A 6 35.540 20.211 -19.088 1.00 0.00 C ATOM 96 C THR A 6 36.260 21.496 -19.572 1.00 0.00 C ATOM 97 O THR A 6 35.848 22.090 -20.574 1.00 0.00 O ATOM 98 CB THR A 6 35.514 19.067 -20.152 1.00 0.00 C ATOM 99 OG1 THR A 6 34.577 18.055 -19.791 1.00 0.00 O ATOM 100 CG2 THR A 6 36.847 18.327 -20.368 1.00 0.00 C ATOM 0 H THR A 6 33.506 20.568 -19.509 1.00 0.00 H new ATOM 0 HA THR A 6 36.095 19.814 -18.239 1.00 0.00 H new ATOM 0 HB THR A 6 35.254 19.596 -21.069 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.577 17.351 -20.473 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.716 17.555 -21.126 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.607 19.035 -20.699 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.163 17.867 -19.432 1.00 0.00 H new ATOM 108 N VAL A 7 37.351 21.847 -18.861 1.00 0.00 N ATOM 109 CA VAL A 7 38.314 22.913 -19.282 1.00 0.00 C ATOM 110 C VAL A 7 39.518 22.024 -19.806 1.00 0.00 C ATOM 111 O VAL A 7 40.246 21.585 -18.905 1.00 0.00 O ATOM 112 CB VAL A 7 38.616 24.008 -18.179 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.710 25.040 -18.586 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.365 24.808 -17.702 1.00 0.00 C ATOM 0 H VAL A 7 37.599 21.405 -17.976 1.00 0.00 H new ATOM 0 HA VAL A 7 37.952 23.600 -20.047 1.00 0.00 H new ATOM 0 HB VAL A 7 38.983 23.397 -17.355 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.856 25.754 -17.776 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.647 24.519 -18.783 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.394 25.570 -19.484 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.664 25.535 -16.947 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.920 25.328 -18.551 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.635 24.121 -17.274 1.00 0.00 H new HETATM 124 N DPR A 8 39.768 21.652 -21.128 1.00 0.00 N HETATM 125 CA DPR A 8 40.957 20.853 -21.533 1.00 0.00 C HETATM 126 CB DPR A 8 40.892 20.772 -23.063 1.00 0.00 C HETATM 127 CG DPR A 8 40.214 22.075 -23.435 1.00 0.00 C HETATM 128 CD DPR A 8 39.148 22.237 -22.351 1.00 0.00 C HETATM 129 C DPR A 8 41.067 19.457 -20.891 1.00 0.00 C HETATM 130 O DPR A 8 40.082 18.721 -20.773 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.917 22.908 -23.436 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.772 22.029 -24.430 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.228 21.716 -22.618 1.00 0.00 H new HETATM 0 HD2 DPR A 8 38.889 23.285 -22.202 1.00 0.00 H new HETATM 0 HB3 DPR A 8 41.884 20.690 -23.507 1.00 0.00 H new HETATM 0 HB2 DPR A 8 40.320 19.907 -23.399 1.00 0.00 H new HETATM 0 HA DPR A 8 41.858 21.348 -21.171 1.00 0.00 H new ATOM 138 N SER A 9 42.298 19.212 -20.443 1.00 0.00 N ATOM 139 CA SER A 9 42.659 18.064 -19.566 1.00 0.00 C ATOM 140 C SER A 9 42.052 18.013 -18.115 1.00 0.00 C ATOM 141 O SER A 9 42.350 17.039 -17.408 1.00 0.00 O ATOM 142 CB SER A 9 44.202 18.082 -19.453 1.00 0.00 C ATOM 143 OG SER A 9 44.824 17.921 -20.723 1.00 0.00 O ATOM 0 H SER A 9 43.095 19.806 -20.674 1.00 0.00 H new ATOM 0 HA SER A 9 42.226 17.184 -20.042 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.523 19.023 -19.007 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.527 17.285 -18.785 1.00 0.00 H new ATOM 0 HG SER A 9 45.798 17.939 -20.615 1.00 0.00 H new ATOM 149 N TYR A 10 41.247 19.013 -17.656 1.00 0.00 N ATOM 150 CA TYR A 10 40.858 19.157 -16.230 1.00 0.00 C ATOM 151 C TYR A 10 39.318 19.312 -16.174 1.00 0.00 C ATOM 152 O TYR A 10 38.757 20.403 -16.340 1.00 0.00 O ATOM 153 CB TYR A 10 41.642 20.348 -15.609 1.00 0.00 C ATOM 154 CG TYR A 10 41.769 20.294 -14.074 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.854 19.649 -13.484 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.815 20.888 -13.258 1.00 0.00 C ATOM 157 CE1 TYR A 10 42.975 19.595 -12.113 1.00 0.00 C ATOM 158 CE2 TYR A 10 40.943 20.830 -11.886 1.00 0.00 C ATOM 159 CZ TYR A 10 42.020 20.186 -11.311 1.00 0.00 C ATOM 160 OH TYR A 10 42.140 20.132 -9.947 1.00 0.00 O ATOM 0 H TYR A 10 40.855 19.734 -18.261 1.00 0.00 H new ATOM 0 HA TYR A 10 41.118 18.283 -15.633 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.641 20.376 -16.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 41.147 21.278 -15.888 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.606 19.188 -14.107 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.971 21.397 -13.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.818 19.090 -11.665 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.196 21.291 -11.257 1.00 0.00 H new ATOM 0 HH TYR A 10 41.384 20.598 -9.533 1.00 0.00 H new ATOM 170 N THR A 11 38.673 18.151 -15.965 1.00 0.00 N ATOM 171 CA THR A 11 37.194 17.970 -16.024 1.00 0.00 C ATOM 172 C THR A 11 36.602 18.353 -14.636 1.00 0.00 C ATOM 173 O THR A 11 36.992 17.721 -13.646 1.00 0.00 O ATOM 174 CB THR A 11 36.868 16.504 -16.460 1.00 0.00 C ATOM 175 OG1 THR A 11 37.661 16.124 -17.582 1.00 0.00 O ATOM 176 CG2 THR A 11 35.412 16.219 -16.881 1.00 0.00 C ATOM 0 H THR A 11 39.168 17.287 -15.745 1.00 0.00 H new ATOM 0 HA THR A 11 36.734 18.620 -16.768 1.00 0.00 H new ATOM 0 HB THR A 11 37.077 15.939 -15.552 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.444 15.203 -17.839 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.313 15.170 -17.161 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.743 16.437 -16.049 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.150 16.848 -17.732 1.00 0.00 H new ATOM 184 N PHE A 12 35.689 19.358 -14.579 1.00 0.00 N ATOM 185 CA PHE A 12 35.101 19.825 -13.291 1.00 0.00 C ATOM 186 C PHE A 12 33.753 19.077 -13.084 1.00 0.00 C ATOM 187 O PHE A 12 32.690 19.532 -13.532 1.00 0.00 O ATOM 188 CB PHE A 12 34.949 21.367 -13.277 1.00 0.00 C ATOM 189 CG PHE A 12 36.259 22.175 -13.176 1.00 0.00 C ATOM 190 CD1 PHE A 12 36.783 22.513 -11.933 1.00 0.00 C ATOM 191 CD2 PHE A 12 36.925 22.584 -14.325 1.00 0.00 C ATOM 192 CE1 PHE A 12 37.936 23.265 -11.842 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.077 23.339 -14.225 1.00 0.00 C ATOM 194 CZ PHE A 12 38.582 23.681 -12.987 1.00 0.00 C ATOM 0 H PHE A 12 35.346 19.857 -15.400 1.00 0.00 H new ATOM 0 HA PHE A 12 35.761 19.592 -12.455 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.428 21.669 -14.186 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.310 21.642 -12.437 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.284 22.185 -11.033 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.541 22.311 -15.297 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.333 23.528 -10.873 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.586 23.664 -15.121 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.482 24.274 -12.915 1.00 0.00 H new ATOM 204 N ARG A 13 33.829 17.909 -12.411 1.00 0.00 N ATOM 205 CA ARG A 13 32.638 17.093 -12.039 1.00 0.00 C ATOM 206 C ARG A 13 32.364 17.351 -10.532 1.00 0.00 C ATOM 207 O ARG A 13 33.289 17.251 -9.713 1.00 0.00 O ATOM 208 CB ARG A 13 32.854 15.564 -12.245 1.00 0.00 C ATOM 209 CG ARG A 13 32.904 15.074 -13.710 1.00 0.00 C ATOM 210 CD ARG A 13 33.071 13.560 -13.876 1.00 0.00 C ATOM 211 NE ARG A 13 33.175 13.206 -15.314 1.00 0.00 N ATOM 212 CZ ARG A 13 33.495 11.988 -15.822 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.776 10.884 -15.115 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.533 11.881 -17.137 1.00 0.00 N ATOM 0 H ARG A 13 34.713 17.500 -12.108 1.00 0.00 H new ATOM 0 HA ARG A 13 31.807 17.386 -12.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.787 15.281 -11.757 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.052 15.032 -11.733 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.987 15.381 -14.213 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.729 15.574 -14.218 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.964 13.226 -13.347 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.223 13.043 -13.428 1.00 0.00 H new ATOM 0 HE ARG A 13 32.988 13.950 -15.986 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.760 10.914 -14.096 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.005 10.015 -15.597 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.327 12.692 -17.721 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.768 10.988 -17.569 1.00 0.00 H new ATOM 228 N GLY A 14 31.091 17.629 -10.198 1.00 0.00 N ATOM 229 CA GLY A 14 30.660 17.863 -8.800 1.00 0.00 C ATOM 230 C GLY A 14 29.110 18.025 -8.591 1.00 0.00 C ATOM 231 O GLY A 14 28.464 18.268 -9.618 1.00 0.00 O ATOM 0 H GLY A 14 30.335 17.698 -10.879 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.007 17.032 -8.186 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.155 18.761 -8.430 1.00 0.00 H new ATOM 235 N PRO A 15 28.442 17.959 -7.373 1.00 0.00 N ATOM 236 CA PRO A 15 26.977 18.203 -7.254 1.00 0.00 C ATOM 237 C PRO A 15 26.602 19.712 -7.091 1.00 0.00 C ATOM 238 O PRO A 15 27.380 20.481 -6.514 1.00 0.00 O ATOM 239 CB PRO A 15 26.607 17.327 -6.046 1.00 0.00 C ATOM 240 CG PRO A 15 27.826 17.318 -5.125 1.00 0.00 C ATOM 241 CD PRO A 15 29.005 17.451 -6.086 1.00 0.00 C ATOM 0 HA PRO A 15 26.419 17.946 -8.154 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.734 17.727 -5.530 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.354 16.316 -6.364 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.795 18.142 -4.412 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.883 16.397 -4.545 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.753 18.138 -5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.499 16.490 -6.230 1.00 0.00 H new ATOM 249 N GLY A 16 25.396 20.080 -7.580 1.00 0.00 N ATOM 250 CA GLY A 16 24.796 21.425 -7.389 1.00 0.00 C ATOM 251 C GLY A 16 25.436 22.489 -8.298 1.00 0.00 C ATOM 252 O GLY A 16 26.657 22.641 -8.220 1.00 0.00 O ATOM 0 H GLY A 16 24.806 19.449 -8.122 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.726 21.374 -7.592 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.909 21.726 -6.347 1.00 0.00 H new ATOM 256 N CYS A 17 24.634 23.216 -9.111 1.00 0.00 N ATOM 257 CA CYS A 17 25.144 24.113 -10.193 1.00 0.00 C ATOM 258 C CYS A 17 25.814 25.412 -9.555 1.00 0.00 C ATOM 259 O CYS A 17 25.010 26.192 -9.024 1.00 0.00 O ATOM 260 CB CYS A 17 24.036 24.470 -11.218 1.00 0.00 C ATOM 261 SG CYS A 17 22.908 23.112 -11.625 1.00 0.00 S ATOM 0 H CYS A 17 23.616 23.202 -9.042 1.00 0.00 H new ATOM 0 HA CYS A 17 25.911 23.576 -10.752 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.452 25.303 -10.825 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.509 24.818 -12.136 1.00 0.00 H new ATOM 266 N PRO A 18 27.174 25.710 -9.504 1.00 0.00 N ATOM 267 CA PRO A 18 27.727 26.820 -8.667 1.00 0.00 C ATOM 268 C PRO A 18 28.117 28.153 -9.401 1.00 0.00 C ATOM 269 O PRO A 18 27.561 29.200 -9.054 1.00 0.00 O ATOM 270 CB PRO A 18 28.826 26.060 -7.892 1.00 0.00 C ATOM 271 CG PRO A 18 29.404 25.044 -8.881 1.00 0.00 C ATOM 272 CD PRO A 18 28.290 24.805 -9.902 1.00 0.00 C ATOM 0 HA PRO A 18 26.995 27.298 -8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.598 26.743 -7.537 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.413 25.561 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.303 25.429 -9.362 1.00 0.00 H new ATOM 0 HG3 PRO A 18 29.683 24.118 -8.378 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.632 25.027 -10.913 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.970 23.763 -9.895 1.00 0.00 H new ATOM 280 N THR A 19 29.053 28.089 -10.374 1.00 0.00 N ATOM 281 CA THR A 19 29.704 29.261 -11.016 1.00 0.00 C ATOM 282 C THR A 19 29.365 29.234 -12.537 1.00 0.00 C ATOM 283 O THR A 19 29.205 28.165 -13.141 1.00 0.00 O ATOM 284 CB THR A 19 31.249 29.216 -10.780 1.00 0.00 C ATOM 285 OG1 THR A 19 31.781 27.942 -11.129 1.00 0.00 O ATOM 286 CG2 THR A 19 31.762 29.602 -9.377 1.00 0.00 C ATOM 0 H THR A 19 29.387 27.200 -10.746 1.00 0.00 H new ATOM 0 HA THR A 19 29.334 30.189 -10.579 1.00 0.00 H new ATOM 0 HB THR A 19 31.611 30.006 -11.438 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.749 27.938 -10.975 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.849 29.527 -9.354 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.464 30.625 -9.149 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.336 28.927 -8.635 1.00 0.00 H new ATOM 294 N VAL A 20 29.243 30.442 -13.140 1.00 0.00 N ATOM 295 CA VAL A 20 29.113 30.652 -14.622 1.00 0.00 C ATOM 296 C VAL A 20 29.787 32.016 -14.950 1.00 0.00 C ATOM 297 O VAL A 20 29.165 33.067 -15.135 1.00 0.00 O ATOM 298 CB VAL A 20 27.688 30.401 -15.223 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.495 31.215 -14.654 1.00 0.00 C ATOM 300 CG2 VAL A 20 27.594 30.331 -16.773 1.00 0.00 C ATOM 0 H VAL A 20 29.231 31.315 -12.613 1.00 0.00 H new ATOM 0 HA VAL A 20 29.645 29.865 -15.157 1.00 0.00 H new ATOM 0 HB VAL A 20 27.561 29.391 -14.833 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.579 30.928 -15.171 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.389 31.010 -13.589 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.677 32.279 -14.802 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.560 30.154 -17.067 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.937 31.273 -17.201 1.00 0.00 H new ATOM 0 HG23 VAL A 20 28.220 29.517 -17.139 1.00 0.00 H new ATOM 310 N LYS A 21 31.095 31.833 -15.063 1.00 0.00 N ATOM 311 CA LYS A 21 32.075 32.825 -15.579 1.00 0.00 C ATOM 312 C LYS A 21 32.041 32.908 -17.155 1.00 0.00 C ATOM 313 O LYS A 21 31.652 31.888 -17.743 1.00 0.00 O ATOM 314 CB LYS A 21 33.531 32.535 -15.084 1.00 0.00 C ATOM 315 CG LYS A 21 33.899 32.513 -13.570 1.00 0.00 C ATOM 316 CD LYS A 21 33.884 33.872 -12.836 1.00 0.00 C ATOM 317 CE LYS A 21 34.302 33.792 -11.362 1.00 0.00 C ATOM 318 NZ LYS A 21 34.250 35.128 -10.749 1.00 0.00 N ATOM 0 H LYS A 21 31.539 30.956 -14.790 1.00 0.00 H new ATOM 0 HA LYS A 21 31.773 33.791 -15.174 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.814 31.564 -15.490 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.176 33.277 -15.554 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.207 31.843 -13.061 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.894 32.081 -13.467 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.551 34.560 -13.355 1.00 0.00 H new ATOM 0 HD3 LYS A 21 32.881 34.294 -12.896 1.00 0.00 H new ATOM 0 HE2 LYS A 21 33.642 33.111 -10.825 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.311 33.386 -11.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 34.535 35.063 -9.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.898 35.767 -11.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.281 35.500 -10.809 1.00 0.00 H new ATOM 332 N PRO A 22 32.422 34.011 -17.910 1.00 0.00 N ATOM 333 CA PRO A 22 32.112 34.140 -19.362 1.00 0.00 C ATOM 334 C PRO A 22 33.001 33.212 -20.229 1.00 0.00 C ATOM 335 O PRO A 22 34.220 33.407 -20.289 1.00 0.00 O ATOM 336 CB PRO A 22 32.256 35.648 -19.646 1.00 0.00 C ATOM 337 CG PRO A 22 32.204 36.287 -18.256 1.00 0.00 C ATOM 338 CD PRO A 22 32.953 35.299 -17.392 1.00 0.00 C ATOM 0 HA PRO A 22 31.109 33.804 -19.626 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.194 35.872 -20.154 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.452 36.013 -20.285 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.677 37.269 -18.247 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.178 36.424 -17.914 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.033 35.379 -17.515 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.742 35.436 -16.331 1.00 0.00 H new HETATM 346 N DAL A 23 32.360 32.201 -20.867 1.00 0.00 N HETATM 347 CA DAL A 23 33.042 31.058 -21.549 1.00 0.00 C HETATM 348 CB DAL A 23 33.571 31.430 -22.960 1.00 0.00 C HETATM 349 C DAL A 23 32.070 29.830 -21.561 1.00 0.00 C HETATM 350 O DAL A 23 31.498 29.460 -22.597 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.739 31.745 -23.589 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.290 32.245 -22.876 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.056 30.562 -23.407 1.00 0.00 H new HETATM 0 HA DAL A 23 33.938 30.790 -20.988 1.00 0.00 H new ATOM 356 N ILE A 24 31.861 29.206 -20.368 1.00 0.00 N ATOM 357 CA ILE A 24 31.129 27.911 -20.188 1.00 0.00 C ATOM 358 C ILE A 24 29.589 28.179 -20.410 1.00 0.00 C ATOM 359 O ILE A 24 29.030 29.181 -19.947 1.00 0.00 O ATOM 360 CB ILE A 24 31.412 27.145 -18.817 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.881 27.196 -18.219 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.944 25.637 -18.891 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.956 27.074 -16.691 1.00 0.00 C ATOM 0 H ILE A 24 32.201 29.592 -19.487 1.00 0.00 H new ATOM 0 HA ILE A 24 31.516 27.219 -20.936 1.00 0.00 H new ATOM 0 HB ILE A 24 30.814 27.729 -18.117 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.468 26.392 -18.663 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.348 28.134 -18.518 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.151 25.145 -17.941 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.874 25.598 -19.094 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.484 25.127 -19.689 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.998 27.119 -16.373 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.401 27.893 -16.233 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.523 26.123 -16.380 1.00 0.00 H new ATOM 375 N SER A 25 28.981 27.196 -21.082 1.00 0.00 N ATOM 376 CA SER A 25 27.526 27.047 -21.220 1.00 0.00 C ATOM 377 C SER A 25 27.253 25.680 -20.540 1.00 0.00 C ATOM 378 O SER A 25 27.502 24.627 -21.145 1.00 0.00 O ATOM 379 CB SER A 25 27.244 27.114 -22.729 1.00 0.00 C ATOM 380 OG SER A 25 25.852 26.967 -22.970 1.00 0.00 O ATOM 0 H SER A 25 29.501 26.460 -21.559 1.00 0.00 H new ATOM 0 HA SER A 25 26.883 27.798 -20.761 1.00 0.00 H new ATOM 0 HB2 SER A 25 27.592 28.066 -23.131 1.00 0.00 H new ATOM 0 HB3 SER A 25 27.796 26.329 -23.246 1.00 0.00 H new ATOM 0 HG SER A 25 25.680 27.012 -23.934 1.00 0.00 H new ATOM 386 N LEU A 26 26.819 25.703 -19.251 1.00 0.00 N ATOM 387 CA LEU A 26 26.721 24.484 -18.390 1.00 0.00 C ATOM 388 C LEU A 26 25.579 23.524 -18.844 1.00 0.00 C ATOM 389 O LEU A 26 24.528 23.988 -19.303 1.00 0.00 O ATOM 390 CB LEU A 26 26.583 24.887 -16.868 1.00 0.00 C ATOM 391 CG LEU A 26 27.770 25.425 -15.987 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.951 24.452 -15.790 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.273 26.837 -16.364 1.00 0.00 C ATOM 0 H LEU A 26 26.528 26.559 -18.779 1.00 0.00 H new ATOM 0 HA LEU A 26 27.649 23.925 -18.508 1.00 0.00 H new ATOM 0 HB2 LEU A 26 25.803 25.647 -16.825 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.198 24.006 -16.354 1.00 0.00 H new ATOM 0 HG LEU A 26 27.286 25.510 -15.014 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.712 24.924 -15.168 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.597 23.544 -15.303 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.380 24.200 -16.760 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.091 27.121 -15.702 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.625 26.834 -17.395 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.458 27.553 -16.261 1.00 0.00 H new ATOM 405 N ARG A 27 25.836 22.203 -18.726 1.00 0.00 N ATOM 406 CA ARG A 27 24.799 21.139 -18.937 1.00 0.00 C ATOM 407 C ARG A 27 24.556 20.369 -17.592 1.00 0.00 C ATOM 408 O ARG A 27 24.603 19.133 -17.510 1.00 0.00 O ATOM 409 CB ARG A 27 25.187 20.229 -20.146 1.00 0.00 C ATOM 410 CG ARG A 27 24.962 20.813 -21.568 1.00 0.00 C ATOM 411 CD ARG A 27 25.343 19.900 -22.751 1.00 0.00 C ATOM 412 NE ARG A 27 26.808 19.859 -23.026 1.00 0.00 N ATOM 413 CZ ARG A 27 27.464 18.918 -23.753 1.00 0.00 C ATOM 414 NH1 ARG A 27 26.910 17.855 -24.354 1.00 0.00 N ATOM 415 NH2 ARG A 27 28.770 19.063 -23.879 1.00 0.00 N ATOM 0 H ARG A 27 26.756 21.834 -18.484 1.00 0.00 H new ATOM 0 HA ARG A 27 23.842 21.583 -19.210 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.241 19.968 -20.050 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.621 19.301 -20.067 1.00 0.00 H new ATOM 0 HG2 ARG A 27 23.909 21.078 -21.666 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.533 21.738 -21.652 1.00 0.00 H new ATOM 0 HD2 ARG A 27 24.992 18.889 -22.546 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.823 20.243 -23.646 1.00 0.00 H new ATOM 0 HE ARG A 27 27.372 20.611 -22.630 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.905 17.697 -24.286 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.494 17.204 -24.879 1.00 0.00 H new ATOM 0 HH21 ARG A 27 29.240 19.855 -23.440 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.309 18.383 -24.415 1.00 0.00 H new ATOM 429 N CYS A 28 24.177 21.158 -16.563 1.00 0.00 N ATOM 430 CA CYS A 28 24.047 20.724 -15.155 1.00 0.00 C ATOM 431 C CYS A 28 22.993 19.613 -14.834 1.00 0.00 C ATOM 432 O CYS A 28 23.364 18.693 -14.098 1.00 0.00 O ATOM 433 CB CYS A 28 23.867 22.006 -14.315 1.00 0.00 C ATOM 434 SG CYS A 28 23.890 21.649 -12.553 1.00 0.00 S ATOM 0 H CYS A 28 23.946 22.143 -16.693 1.00 0.00 H new ATOM 0 HA CYS A 28 24.958 20.187 -14.892 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.661 22.713 -14.554 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.924 22.485 -14.578 1.00 0.00 H new ATOM 439 N GLU A 29 21.739 19.687 -15.357 1.00 0.00 N ATOM 440 CA GLU A 29 20.672 18.682 -15.109 1.00 0.00 C ATOM 441 C GLU A 29 20.088 18.356 -16.494 1.00 0.00 C ATOM 442 O GLU A 29 19.488 19.245 -17.139 1.00 0.00 O ATOM 443 CB GLU A 29 19.645 19.251 -14.087 1.00 0.00 C ATOM 444 CG GLU A 29 18.657 18.240 -13.467 1.00 0.00 C ATOM 445 CD GLU A 29 17.679 18.915 -12.515 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.522 19.198 -12.820 1.00 0.00 O ATOM 447 OE2 GLU A 29 18.245 19.163 -11.292 1.00 0.00 O ATOM 448 OXT GLU A 29 20.233 17.196 -16.937 1.00 0.00 O ATOM 0 H GLU A 29 21.440 20.449 -15.965 1.00 0.00 H new ATOM 0 HA GLU A 29 21.030 17.759 -14.652 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.198 19.728 -13.278 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.068 20.032 -14.582 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.104 17.739 -14.261 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.213 17.470 -12.931 1.00 0.00 H new TER 456 GLU A 29