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+ 176:sc= 0.861 (180deg=0.848) 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= -0.181 USER MOD Single : A 9 SER OG : rot 58:sc= 0.0433 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.134 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 22.204 20.295 -10.282 1.00 0.00 N ATOM 2 CA SER A 1 22.218 18.990 -9.581 1.00 0.00 C ATOM 3 C SER A 1 23.506 18.140 -9.798 1.00 0.00 C ATOM 4 O SER A 1 24.073 17.705 -8.790 1.00 0.00 O ATOM 5 CB SER A 1 20.903 18.242 -9.876 1.00 0.00 C ATOM 6 OG SER A 1 20.844 17.043 -9.116 1.00 0.00 O ATOM 0 H1 SER A 1 21.285 20.758 -10.135 1.00 0.00 H new ATOM 0 H2 SER A 1 22.961 20.900 -9.904 1.00 0.00 H new ATOM 0 H3 SER A 1 22.357 20.144 -11.300 1.00 0.00 H new ATOM 0 HA SER A 1 22.266 19.190 -8.510 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.051 18.878 -9.634 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.837 18.012 -10.939 1.00 0.00 H new ATOM 0 HG SER A 1 20.005 16.575 -9.308 1.00 0.00 H new ATOM 14 N LYS A 2 23.959 17.899 -11.059 1.00 0.00 N ATOM 15 CA LYS A 2 25.212 17.152 -11.383 1.00 0.00 C ATOM 16 C LYS A 2 25.836 17.829 -12.640 1.00 0.00 C ATOM 17 O LYS A 2 25.468 17.493 -13.773 1.00 0.00 O ATOM 18 CB LYS A 2 25.039 15.599 -11.476 1.00 0.00 C ATOM 19 CG LYS A 2 24.094 14.958 -12.540 1.00 0.00 C ATOM 20 CD LYS A 2 24.007 13.411 -12.563 1.00 0.00 C ATOM 21 CE LYS A 2 23.030 12.756 -11.564 1.00 0.00 C ATOM 22 NZ LYS A 2 23.031 11.292 -11.717 1.00 0.00 N ATOM 0 H LYS A 2 23.461 18.220 -11.889 1.00 0.00 H new ATOM 0 HA LYS A 2 25.914 17.226 -10.552 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.031 15.176 -11.634 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.698 15.257 -10.499 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.090 15.351 -12.382 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.416 15.294 -13.526 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.723 13.101 -13.569 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.004 13.011 -12.376 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.313 13.020 -10.545 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.024 13.143 -11.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.367 10.871 -11.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.739 11.044 -12.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.988 10.925 -11.540 1.00 0.00 H new ATOM 36 N TYR A 3 26.739 18.802 -12.401 1.00 0.00 N ATOM 37 CA TYR A 3 27.391 19.620 -13.464 1.00 0.00 C ATOM 38 C TYR A 3 28.678 18.916 -14.020 1.00 0.00 C ATOM 39 O TYR A 3 29.364 18.208 -13.274 1.00 0.00 O ATOM 40 CB TYR A 3 27.613 21.069 -12.916 1.00 0.00 C ATOM 41 CG TYR A 3 28.739 21.271 -11.876 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.054 21.425 -12.297 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.468 21.184 -10.521 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.074 21.502 -11.378 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.496 21.238 -9.606 1.00 0.00 C ATOM 46 CZ TYR A 3 30.800 21.407 -10.029 1.00 0.00 C ATOM 47 OH TYR A 3 31.818 21.461 -9.114 1.00 0.00 O ATOM 0 H TYR A 3 27.044 19.050 -11.460 1.00 0.00 H new ATOM 0 HA TYR A 3 26.744 19.708 -14.337 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.817 21.722 -13.764 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.678 21.408 -12.470 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.276 21.485 -13.352 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.449 21.074 -10.181 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.092 21.637 -11.713 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.281 21.148 -8.551 1.00 0.00 H new ATOM 0 HH TYR A 3 31.450 21.380 -8.210 1.00 0.00 H new ATOM 57 N GLU A 4 29.011 19.181 -15.304 1.00 0.00 N ATOM 58 CA GLU A 4 30.301 18.793 -15.944 1.00 0.00 C ATOM 59 C GLU A 4 30.796 20.089 -16.649 1.00 0.00 C ATOM 60 O GLU A 4 30.105 20.569 -17.558 1.00 0.00 O ATOM 61 CB GLU A 4 30.039 17.585 -16.894 1.00 0.00 C ATOM 62 CG GLU A 4 31.236 16.990 -17.671 1.00 0.00 C ATOM 63 CD GLU A 4 30.825 15.819 -18.563 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.253 14.810 -18.148 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.168 16.028 -19.873 1.00 0.00 O ATOM 0 H GLU A 4 28.386 19.677 -15.939 1.00 0.00 H new ATOM 0 HA GLU A 4 31.075 18.449 -15.258 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.597 16.785 -16.300 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.289 17.892 -17.623 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.691 17.768 -18.284 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.995 16.656 -16.964 1.00 0.00 H new ATOM 73 N TYR A 5 31.992 20.608 -16.262 1.00 0.00 N ATOM 74 CA TYR A 5 32.640 21.753 -16.979 1.00 0.00 C ATOM 75 C TYR A 5 34.127 21.494 -17.298 1.00 0.00 C ATOM 76 O TYR A 5 34.945 21.433 -16.376 1.00 0.00 O ATOM 77 CB TYR A 5 32.413 23.111 -16.289 1.00 0.00 C ATOM 78 CG TYR A 5 33.047 23.495 -14.933 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.373 23.909 -14.878 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.261 23.623 -13.792 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.905 24.400 -13.701 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.798 24.114 -12.619 1.00 0.00 C ATOM 83 CZ TYR A 5 34.121 24.497 -12.571 1.00 0.00 C ATOM 84 OH TYR A 5 34.649 24.997 -11.410 1.00 0.00 O ATOM 0 H TYR A 5 32.527 20.260 -15.466 1.00 0.00 H new ATOM 0 HA TYR A 5 32.128 21.820 -17.939 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.727 23.874 -17.002 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.335 23.216 -16.165 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.991 23.846 -15.761 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.221 23.335 -13.824 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.939 24.709 -13.666 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.180 24.198 -11.737 1.00 0.00 H new ATOM 0 HH TYR A 5 33.962 24.997 -10.712 1.00 0.00 H new ATOM 94 N THR A 6 34.457 21.378 -18.605 1.00 0.00 N ATOM 95 CA THR A 6 35.801 20.983 -19.092 1.00 0.00 C ATOM 96 C THR A 6 36.571 22.300 -19.380 1.00 0.00 C ATOM 97 O THR A 6 36.259 22.996 -20.354 1.00 0.00 O ATOM 98 CB THR A 6 35.641 20.035 -20.327 1.00 0.00 C ATOM 99 OG1 THR A 6 34.601 19.083 -20.124 1.00 0.00 O ATOM 100 CG2 THR A 6 36.884 19.205 -20.682 1.00 0.00 C ATOM 0 H THR A 6 33.793 21.557 -19.358 1.00 0.00 H new ATOM 0 HA THR A 6 36.377 20.411 -18.365 1.00 0.00 H new ATOM 0 HB THR A 6 35.431 20.733 -21.138 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.526 18.508 -20.914 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.670 18.582 -21.551 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.714 19.873 -20.910 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.151 18.570 -19.837 1.00 0.00 H new ATOM 108 N VAL A 7 37.549 22.610 -18.502 1.00 0.00 N ATOM 109 CA VAL A 7 38.377 23.860 -18.598 1.00 0.00 C ATOM 110 C VAL A 7 39.876 23.350 -18.554 1.00 0.00 C ATOM 111 O VAL A 7 40.183 22.780 -17.498 1.00 0.00 O ATOM 112 CB VAL A 7 37.959 24.981 -17.558 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.888 26.235 -17.514 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.495 25.499 -17.726 1.00 0.00 C ATOM 0 H VAL A 7 37.795 22.016 -17.710 1.00 0.00 H new ATOM 0 HA VAL A 7 38.214 24.413 -19.523 1.00 0.00 H new ATOM 0 HB VAL A 7 38.059 24.435 -16.620 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.514 26.939 -16.771 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.900 25.929 -17.247 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.900 26.713 -18.493 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.291 26.263 -16.976 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.372 25.926 -18.721 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.799 24.670 -17.598 1.00 0.00 H new HETATM 124 N DPR A 8 40.826 23.469 -19.573 1.00 0.00 N HETATM 125 CA DPR A 8 42.147 22.784 -19.523 1.00 0.00 C HETATM 126 CB DPR A 8 42.990 23.549 -20.557 1.00 0.00 C HETATM 127 CG DPR A 8 41.998 24.001 -21.617 1.00 0.00 C HETATM 128 CD DPR A 8 40.730 24.293 -20.815 1.00 0.00 C HETATM 129 C DPR A 8 42.011 21.245 -19.745 1.00 0.00 C HETATM 130 O DPR A 8 41.006 20.767 -20.289 1.00 0.00 O HETATM 0 HG3 DPR A 8 42.351 24.886 -22.146 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.830 23.227 -22.366 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.839 24.034 -21.387 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.657 25.354 -20.574 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.496 24.400 -20.102 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.763 22.911 -20.986 1.00 0.00 H new HETATM 0 HA DPR A 8 42.636 22.817 -18.549 1.00 0.00 H new ATOM 138 N SER A 9 43.015 20.512 -19.243 1.00 0.00 N ATOM 139 CA SER A 9 42.919 19.036 -19.063 1.00 0.00 C ATOM 140 C SER A 9 42.264 18.677 -17.676 1.00 0.00 C ATOM 141 O SER A 9 42.823 17.897 -16.892 1.00 0.00 O ATOM 142 CB SER A 9 44.319 18.445 -19.319 1.00 0.00 C ATOM 143 OG SER A 9 45.236 18.890 -18.329 1.00 0.00 O ATOM 0 H SER A 9 43.909 20.908 -18.951 1.00 0.00 H new ATOM 0 HA SER A 9 42.243 18.576 -19.783 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.267 17.356 -19.312 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.670 18.741 -20.308 1.00 0.00 H new ATOM 0 HG SER A 9 44.911 18.631 -17.442 1.00 0.00 H new ATOM 149 N TYR A 10 41.051 19.242 -17.390 1.00 0.00 N ATOM 150 CA TYR A 10 40.289 19.001 -16.144 1.00 0.00 C ATOM 151 C TYR A 10 38.815 19.116 -16.598 1.00 0.00 C ATOM 152 O TYR A 10 38.294 20.213 -16.837 1.00 0.00 O ATOM 153 CB TYR A 10 40.640 19.989 -14.977 1.00 0.00 C ATOM 154 CG TYR A 10 41.514 19.383 -13.859 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.921 18.745 -12.772 1.00 0.00 C ATOM 156 CD2 TYR A 10 42.899 19.456 -13.922 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.697 18.197 -11.772 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.670 18.905 -12.917 1.00 0.00 C ATOM 159 CZ TYR A 10 43.072 18.277 -11.844 1.00 0.00 C ATOM 160 OH TYR A 10 43.843 17.732 -10.851 1.00 0.00 O ATOM 0 H TYR A 10 40.579 19.881 -18.030 1.00 0.00 H new ATOM 0 HA TYR A 10 40.529 18.032 -15.706 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.156 20.854 -15.394 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.712 20.354 -14.537 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.845 18.679 -12.712 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.375 19.945 -14.759 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.228 17.705 -10.933 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.747 18.966 -12.972 1.00 0.00 H new ATOM 0 HH TYR A 10 44.790 17.875 -11.057 1.00 0.00 H new ATOM 170 N THR A 11 38.170 17.938 -16.656 1.00 0.00 N ATOM 171 CA THR A 11 36.702 17.774 -16.839 1.00 0.00 C ATOM 172 C THR A 11 36.116 17.860 -15.394 1.00 0.00 C ATOM 173 O THR A 11 36.179 16.865 -14.660 1.00 0.00 O ATOM 174 CB THR A 11 36.433 16.444 -17.616 1.00 0.00 C ATOM 175 OG1 THR A 11 37.257 16.361 -18.776 1.00 0.00 O ATOM 176 CG2 THR A 11 34.993 16.244 -18.116 1.00 0.00 C ATOM 0 H THR A 11 38.659 17.047 -16.576 1.00 0.00 H new ATOM 0 HA THR A 11 36.215 18.534 -17.450 1.00 0.00 H new ATOM 0 HB THR A 11 36.649 15.677 -16.872 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.075 15.521 -19.247 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.919 15.291 -18.640 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.310 16.245 -17.267 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.728 17.054 -18.796 1.00 0.00 H new ATOM 184 N PHE A 12 35.642 19.068 -14.980 1.00 0.00 N ATOM 185 CA PHE A 12 35.271 19.338 -13.558 1.00 0.00 C ATOM 186 C PHE A 12 33.825 18.810 -13.303 1.00 0.00 C ATOM 187 O PHE A 12 32.829 19.522 -13.502 1.00 0.00 O ATOM 188 CB PHE A 12 35.412 20.844 -13.209 1.00 0.00 C ATOM 189 CG PHE A 12 36.840 21.426 -13.115 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.588 21.284 -11.950 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.360 22.185 -14.158 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.823 21.890 -11.833 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.589 22.802 -14.028 1.00 0.00 C ATOM 194 CZ PHE A 12 39.323 22.650 -12.870 1.00 0.00 C ATOM 0 H PHE A 12 35.508 19.865 -15.603 1.00 0.00 H new ATOM 0 HA PHE A 12 35.959 18.810 -12.898 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.865 21.415 -13.959 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.916 21.015 -12.254 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.200 20.696 -11.132 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.800 22.293 -15.075 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.399 21.769 -10.927 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.976 23.405 -14.836 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.288 23.125 -12.775 1.00 0.00 H new ATOM 204 N ARG A 13 33.748 17.521 -12.912 1.00 0.00 N ATOM 205 CA ARG A 13 32.460 16.823 -12.638 1.00 0.00 C ATOM 206 C ARG A 13 32.274 16.826 -11.096 1.00 0.00 C ATOM 207 O ARG A 13 33.191 16.432 -10.361 1.00 0.00 O ATOM 208 CB ARG A 13 32.444 15.346 -13.131 1.00 0.00 C ATOM 209 CG ARG A 13 32.398 15.130 -14.661 1.00 0.00 C ATOM 210 CD ARG A 13 32.346 13.661 -15.098 1.00 0.00 C ATOM 211 NE ARG A 13 32.371 13.561 -16.579 1.00 0.00 N ATOM 212 CZ ARG A 13 32.012 12.479 -17.318 1.00 0.00 C ATOM 213 NH1 ARG A 13 31.569 11.306 -16.842 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.108 12.594 -18.630 1.00 0.00 N ATOM 0 H ARG A 13 34.569 16.931 -12.776 1.00 0.00 H new ATOM 0 HA ARG A 13 31.664 17.342 -13.172 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.332 14.847 -12.743 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.580 14.848 -12.690 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.525 15.645 -15.061 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.276 15.597 -15.107 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.193 13.119 -14.676 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.442 13.191 -14.711 1.00 0.00 H new ATOM 0 HE ARG A 13 32.688 14.384 -17.091 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.476 11.166 -15.836 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.325 10.554 -17.486 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.439 13.466 -19.043 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.851 11.811 -19.231 1.00 0.00 H new ATOM 228 N GLY A 14 31.073 17.229 -10.651 1.00 0.00 N ATOM 229 CA GLY A 14 30.724 17.277 -9.213 1.00 0.00 C ATOM 230 C GLY A 14 29.252 17.734 -8.914 1.00 0.00 C ATOM 231 O GLY A 14 28.712 18.377 -9.822 1.00 0.00 O ATOM 0 H GLY A 14 30.319 17.529 -11.268 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.878 16.288 -8.782 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.411 17.956 -8.708 1.00 0.00 H new ATOM 235 N PRO A 15 28.545 17.512 -7.738 1.00 0.00 N ATOM 236 CA PRO A 15 27.167 18.034 -7.531 1.00 0.00 C ATOM 237 C PRO A 15 27.135 19.522 -7.061 1.00 0.00 C ATOM 238 O PRO A 15 28.043 19.967 -6.348 1.00 0.00 O ATOM 239 CB PRO A 15 26.581 17.036 -6.518 1.00 0.00 C ATOM 240 CG PRO A 15 27.754 16.554 -5.669 1.00 0.00 C ATOM 241 CD PRO A 15 28.935 16.586 -6.635 1.00 0.00 C ATOM 0 HA PRO A 15 26.581 18.086 -8.448 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.821 17.511 -5.898 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.100 16.201 -7.028 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.921 17.204 -4.810 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.581 15.550 -5.280 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.838 16.935 -6.134 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.150 15.589 -7.021 1.00 0.00 H new ATOM 249 N GLY A 16 26.061 20.237 -7.458 1.00 0.00 N ATOM 250 CA GLY A 16 25.783 21.628 -7.022 1.00 0.00 C ATOM 251 C GLY A 16 26.571 22.652 -7.854 1.00 0.00 C ATOM 252 O GLY A 16 27.775 22.786 -7.618 1.00 0.00 O ATOM 0 H GLY A 16 25.356 19.865 -8.094 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.716 21.831 -7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 16 26.042 21.738 -5.969 1.00 0.00 H new ATOM 256 N CYS A 17 25.892 23.357 -8.784 1.00 0.00 N ATOM 257 CA CYS A 17 26.537 24.207 -9.824 1.00 0.00 C ATOM 258 C CYS A 17 27.137 25.537 -9.197 1.00 0.00 C ATOM 259 O CYS A 17 26.284 26.346 -8.803 1.00 0.00 O ATOM 260 CB CYS A 17 25.535 24.472 -10.968 1.00 0.00 C ATOM 261 SG CYS A 17 24.703 22.957 -11.516 1.00 0.00 S ATOM 0 H CYS A 17 24.874 23.356 -8.840 1.00 0.00 H new ATOM 0 HA CYS A 17 27.389 23.676 -10.249 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.789 25.194 -10.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.060 24.921 -11.811 1.00 0.00 H new ATOM 266 N PRO A 18 28.486 25.830 -9.012 1.00 0.00 N ATOM 267 CA PRO A 18 28.954 26.999 -8.215 1.00 0.00 C ATOM 268 C PRO A 18 29.087 28.311 -9.059 1.00 0.00 C ATOM 269 O PRO A 18 28.250 29.202 -8.879 1.00 0.00 O ATOM 270 CB PRO A 18 30.173 26.408 -7.469 1.00 0.00 C ATOM 271 CG PRO A 18 30.813 25.439 -8.462 1.00 0.00 C ATOM 272 CD PRO A 18 29.638 24.926 -9.294 1.00 0.00 C ATOM 0 HA PRO A 18 28.260 27.407 -7.480 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.873 27.190 -7.174 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.867 25.894 -6.558 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.554 25.939 -9.085 1.00 0.00 H new ATOM 0 HG3 PRO A 18 31.325 24.624 -7.950 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.884 24.932 -10.356 1.00 0.00 H new ATOM 0 HD3 PRO A 18 29.396 23.897 -9.029 1.00 0.00 H new ATOM 280 N THR A 19 30.091 28.404 -9.959 1.00 0.00 N ATOM 281 CA THR A 19 30.336 29.561 -10.855 1.00 0.00 C ATOM 282 C THR A 19 29.662 29.241 -12.217 1.00 0.00 C ATOM 283 O THR A 19 29.748 28.113 -12.720 1.00 0.00 O ATOM 284 CB THR A 19 31.862 29.811 -11.051 1.00 0.00 C ATOM 285 OG1 THR A 19 32.540 28.604 -11.383 1.00 0.00 O ATOM 286 CG2 THR A 19 32.605 30.502 -9.892 1.00 0.00 C ATOM 0 H THR A 19 30.773 27.657 -10.087 1.00 0.00 H new ATOM 0 HA THR A 19 29.919 30.468 -10.417 1.00 0.00 H new ATOM 0 HB THR A 19 31.888 30.525 -11.874 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.495 28.788 -11.502 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.657 30.618 -10.152 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.166 31.483 -9.712 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.519 29.895 -8.991 1.00 0.00 H new ATOM 294 N VAL A 20 29.021 30.272 -12.802 1.00 0.00 N ATOM 295 CA VAL A 20 28.312 30.168 -14.135 1.00 0.00 C ATOM 296 C VAL A 20 28.691 31.466 -14.966 1.00 0.00 C ATOM 297 O VAL A 20 27.848 32.260 -15.405 1.00 0.00 O ATOM 298 CB VAL A 20 26.768 29.925 -13.963 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.968 29.739 -15.292 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.298 28.804 -12.978 1.00 0.00 C ATOM 0 H VAL A 20 28.968 31.201 -12.385 1.00 0.00 H new ATOM 0 HA VAL A 20 28.641 29.292 -14.694 1.00 0.00 H new ATOM 0 HB VAL A 20 26.530 30.882 -13.499 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.915 29.578 -15.063 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.073 30.632 -15.908 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.358 28.877 -15.834 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.209 28.760 -12.970 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.698 27.843 -13.303 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.659 29.027 -11.974 1.00 0.00 H new ATOM 310 N LYS A 21 29.990 31.539 -15.227 1.00 0.00 N ATOM 311 CA LYS A 21 30.682 32.670 -15.914 1.00 0.00 C ATOM 312 C LYS A 21 30.416 32.690 -17.472 1.00 0.00 C ATOM 313 O LYS A 21 30.115 31.602 -17.984 1.00 0.00 O ATOM 314 CB LYS A 21 32.205 32.666 -15.595 1.00 0.00 C ATOM 315 CG LYS A 21 32.610 33.158 -14.175 1.00 0.00 C ATOM 316 CD LYS A 21 34.112 33.012 -13.873 1.00 0.00 C ATOM 317 CE LYS A 21 34.517 33.521 -12.482 1.00 0.00 C ATOM 318 NZ LYS A 21 35.962 33.339 -12.275 1.00 0.00 N ATOM 0 H LYS A 21 30.633 30.793 -14.964 1.00 0.00 H new ATOM 0 HA LYS A 21 30.254 33.591 -15.519 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.580 31.651 -15.726 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.711 33.290 -16.331 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.328 34.205 -14.069 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.043 32.598 -13.431 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.390 31.962 -13.960 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.679 33.556 -14.628 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.258 34.575 -12.383 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.962 32.983 -11.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.224 33.687 -11.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.199 32.329 -12.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.486 33.872 -12.998 1.00 0.00 H new ATOM 332 N PRO A 22 30.512 33.815 -18.285 1.00 0.00 N ATOM 333 CA PRO A 22 29.990 33.849 -19.679 1.00 0.00 C ATOM 334 C PRO A 22 30.923 33.105 -20.674 1.00 0.00 C ATOM 335 O PRO A 22 31.960 33.635 -21.091 1.00 0.00 O ATOM 336 CB PRO A 22 29.763 35.349 -19.967 1.00 0.00 C ATOM 337 CG PRO A 22 29.811 36.002 -18.585 1.00 0.00 C ATOM 338 CD PRO A 22 30.865 35.195 -17.858 1.00 0.00 C ATOM 0 HA PRO A 22 29.055 33.303 -19.806 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.534 35.750 -20.625 1.00 0.00 H new ATOM 0 HB3 PRO A 22 28.805 35.521 -20.457 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.082 37.056 -18.647 1.00 0.00 H new ATOM 0 HG3 PRO A 22 28.846 35.950 -18.081 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.876 35.473 -18.157 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.806 35.320 -16.777 1.00 0.00 H new HETATM 346 N DAL A 23 30.527 31.855 -21.001 1.00 0.00 N HETATM 347 CA DAL A 23 31.255 30.956 -21.949 1.00 0.00 C HETATM 348 CB DAL A 23 30.483 30.923 -23.277 1.00 0.00 C HETATM 349 C DAL A 23 31.533 29.493 -21.503 1.00 0.00 C HETATM 350 O DAL A 23 32.474 28.919 -22.061 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.476 30.544 -23.103 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.425 31.930 -23.689 1.00 0.00 H new HETATM 0 HB1 DAL A 23 30.999 30.272 -23.982 1.00 0.00 H new HETATM 0 HA DAL A 23 32.248 31.399 -22.018 1.00 0.00 H new ATOM 356 N ILE A 24 30.742 28.878 -20.587 1.00 0.00 N ATOM 357 CA ILE A 24 30.810 27.428 -20.247 1.00 0.00 C ATOM 358 C ILE A 24 29.634 26.800 -21.081 1.00 0.00 C ATOM 359 O ILE A 24 28.517 27.328 -21.183 1.00 0.00 O ATOM 360 CB ILE A 24 30.734 27.081 -18.693 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.699 27.904 -17.748 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.916 25.541 -18.434 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.314 27.951 -16.259 1.00 0.00 C ATOM 0 H ILE A 24 30.030 29.379 -20.056 1.00 0.00 H new ATOM 0 HA ILE A 24 31.787 27.015 -20.498 1.00 0.00 H new ATOM 0 HB ILE A 24 29.728 27.395 -18.416 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.701 27.482 -17.830 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.753 28.927 -18.120 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.858 25.343 -17.364 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.128 24.990 -18.948 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.888 25.221 -18.810 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.048 28.542 -15.712 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.329 28.406 -16.152 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.292 26.938 -15.857 1.00 0.00 H new ATOM 375 N SER A 25 29.963 25.606 -21.589 1.00 0.00 N ATOM 376 CA SER A 25 28.985 24.629 -22.124 1.00 0.00 C ATOM 377 C SER A 25 28.651 23.683 -20.917 1.00 0.00 C ATOM 378 O SER A 25 29.197 22.579 -20.784 1.00 0.00 O ATOM 379 CB SER A 25 29.688 23.978 -23.327 1.00 0.00 C ATOM 380 OG SER A 25 28.831 23.017 -23.925 1.00 0.00 O ATOM 0 H SER A 25 30.928 25.279 -21.644 1.00 0.00 H new ATOM 0 HA SER A 25 28.034 25.015 -22.490 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.959 24.740 -24.057 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.614 23.502 -23.004 1.00 0.00 H new ATOM 0 HG SER A 25 29.284 22.607 -24.691 1.00 0.00 H new ATOM 386 N LEU A 26 27.785 24.200 -20.006 1.00 0.00 N ATOM 387 CA LEU A 26 27.554 23.624 -18.652 1.00 0.00 C ATOM 388 C LEU A 26 26.447 22.546 -18.705 1.00 0.00 C ATOM 389 O LEU A 26 25.483 22.678 -19.471 1.00 0.00 O ATOM 390 CB LEU A 26 27.243 24.801 -17.662 1.00 0.00 C ATOM 391 CG LEU A 26 27.386 24.602 -16.100 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.842 24.450 -15.587 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.723 25.785 -15.345 1.00 0.00 C ATOM 0 H LEU A 26 27.224 25.032 -20.190 1.00 0.00 H new ATOM 0 HA LEU A 26 28.443 23.109 -18.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.890 25.633 -17.940 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.217 25.118 -17.852 1.00 0.00 H new ATOM 0 HG LEU A 26 26.882 23.657 -15.896 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.835 24.319 -14.505 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.304 23.581 -16.055 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.412 25.344 -15.840 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.828 25.636 -14.270 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.209 26.718 -15.631 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.665 25.834 -15.602 1.00 0.00 H new ATOM 405 N ARG A 27 26.625 21.479 -17.901 1.00 0.00 N ATOM 406 CA ARG A 27 25.638 20.345 -17.819 1.00 0.00 C ATOM 407 C ARG A 27 24.992 20.235 -16.398 1.00 0.00 C ATOM 408 O ARG A 27 24.853 19.152 -15.811 1.00 0.00 O ATOM 409 CB ARG A 27 26.290 19.023 -18.340 1.00 0.00 C ATOM 410 CG ARG A 27 26.447 18.874 -19.878 1.00 0.00 C ATOM 411 CD ARG A 27 27.112 17.574 -20.375 1.00 0.00 C ATOM 412 NE ARG A 27 26.191 16.401 -20.385 1.00 0.00 N ATOM 413 CZ ARG A 27 26.400 15.220 -21.022 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.473 14.898 -21.759 1.00 0.00 N ATOM 415 NH2 ARG A 27 25.457 14.303 -20.906 1.00 0.00 N ATOM 0 H ARG A 27 27.437 21.364 -17.294 1.00 0.00 H new ATOM 0 HA ARG A 27 24.798 20.552 -18.482 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.278 18.931 -17.888 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.694 18.185 -17.977 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.458 18.947 -20.331 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.030 19.719 -20.246 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.495 17.734 -21.383 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.969 17.348 -19.740 1.00 0.00 H new ATOM 0 HE ARG A 27 25.320 16.495 -19.863 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.229 15.572 -21.881 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.533 13.979 -22.198 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.620 14.499 -20.357 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.566 13.399 -21.365 1.00 0.00 H new ATOM 429 N CYS A 28 24.466 21.390 -15.937 1.00 0.00 N ATOM 430 CA CYS A 28 23.859 21.582 -14.599 1.00 0.00 C ATOM 431 C CYS A 28 22.608 20.702 -14.258 1.00 0.00 C ATOM 432 O CYS A 28 22.623 20.114 -13.171 1.00 0.00 O ATOM 433 CB CYS A 28 23.622 23.094 -14.377 1.00 0.00 C ATOM 434 SG CYS A 28 23.144 23.398 -12.672 1.00 0.00 S ATOM 0 H CYS A 28 24.451 22.240 -16.500 1.00 0.00 H new ATOM 0 HA CYS A 28 24.581 21.200 -13.877 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.528 23.651 -14.614 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.843 23.451 -15.051 1.00 0.00 H new ATOM 439 N GLU A 29 21.576 20.608 -15.139 1.00 0.00 N ATOM 440 CA GLU A 29 20.349 19.795 -14.900 1.00 0.00 C ATOM 441 C GLU A 29 20.556 18.452 -15.615 1.00 0.00 C ATOM 442 O GLU A 29 20.751 18.429 -16.853 1.00 0.00 O ATOM 443 CB GLU A 29 19.054 20.501 -15.396 1.00 0.00 C ATOM 444 CG GLU A 29 18.524 21.661 -14.526 1.00 0.00 C ATOM 445 CD GLU A 29 17.277 22.296 -15.124 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.283 23.373 -15.718 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.163 21.525 -14.920 1.00 0.00 O ATOM 448 OXT GLU A 29 20.524 17.407 -14.930 1.00 0.00 O ATOM 0 H GLU A 29 21.570 21.094 -16.036 1.00 0.00 H new ATOM 0 HA GLU A 29 20.207 19.654 -13.829 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.238 20.884 -16.400 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.268 19.751 -15.480 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.299 21.291 -13.526 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.301 22.418 -14.418 1.00 0.00 H new TER 456 GLU A 29