USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 hydrogens (0 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 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= 0.0236 USER MOD Single : A 9 SER OG : rot 32:sc= 0.0621 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0406 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 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.827 23.590 -14.917 1.00 0.00 N ATOM 15 CA LYS A 2 24.216 23.949 -15.317 1.00 0.00 C ATOM 16 C LYS A 2 25.187 22.840 -14.836 1.00 0.00 C ATOM 17 O LYS A 2 25.209 22.532 -13.641 1.00 0.00 O ATOM 18 CB LYS A 2 24.611 25.395 -14.881 1.00 0.00 C ATOM 19 CG LYS A 2 24.808 25.806 -13.391 1.00 0.00 C ATOM 20 CD LYS A 2 26.212 25.517 -12.796 1.00 0.00 C ATOM 21 CE LYS A 2 26.405 25.905 -11.315 1.00 0.00 C ATOM 22 NZ LYS A 2 26.641 27.348 -11.097 1.00 0.00 N ATOM 0 HA LYS A 2 24.284 23.987 -16.404 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.545 25.629 -15.393 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.849 26.060 -15.288 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.606 26.873 -13.297 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.063 25.286 -12.788 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.420 24.452 -12.903 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.955 26.048 -13.391 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.521 25.603 -10.753 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.247 25.344 -10.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.761 27.530 -10.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.500 27.640 -11.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.828 27.890 -11.452 1.00 0.00 H new ATOM 36 N TYR A 3 26.003 22.304 -15.769 1.00 0.00 N ATOM 37 CA TYR A 3 27.162 21.433 -15.495 1.00 0.00 C ATOM 38 C TYR A 3 28.359 22.369 -15.190 1.00 0.00 C ATOM 39 O TYR A 3 28.595 23.343 -15.920 1.00 0.00 O ATOM 40 CB TYR A 3 27.412 20.494 -16.713 1.00 0.00 C ATOM 41 CG TYR A 3 27.833 21.027 -18.127 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.092 21.985 -18.818 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.932 20.465 -18.771 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.444 22.379 -20.092 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.254 20.832 -20.063 1.00 0.00 C ATOM 46 CZ TYR A 3 28.521 21.796 -20.720 1.00 0.00 C ATOM 47 OH TYR A 3 28.871 22.181 -21.987 1.00 0.00 O ATOM 0 H TYR A 3 25.867 22.472 -16.766 1.00 0.00 H new ATOM 0 HA TYR A 3 26.999 20.777 -14.640 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.183 19.787 -16.406 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.495 19.923 -16.857 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.226 22.427 -18.347 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.538 19.735 -18.255 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.874 23.145 -20.597 1.00 0.00 H new ATOM 0 HE2 TYR A 3 30.087 20.360 -20.562 1.00 0.00 H new ATOM 0 HH TYR A 3 29.654 21.670 -22.280 1.00 0.00 H new ATOM 57 N GLU A 4 29.012 22.115 -14.044 1.00 0.00 N ATOM 58 CA GLU A 4 30.221 22.851 -13.620 1.00 0.00 C ATOM 59 C GLU A 4 31.302 21.788 -13.901 1.00 0.00 C ATOM 60 O GLU A 4 31.476 20.847 -13.114 1.00 0.00 O ATOM 61 CB GLU A 4 30.110 23.337 -12.150 1.00 0.00 C ATOM 62 CG GLU A 4 31.419 23.940 -11.600 1.00 0.00 C ATOM 63 CD GLU A 4 31.258 24.540 -10.212 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.575 25.578 -10.080 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.815 23.976 -9.245 1.00 0.00 O ATOM 0 H GLU A 4 28.719 21.395 -13.384 1.00 0.00 H new ATOM 0 HA GLU A 4 30.424 23.791 -14.134 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.319 24.083 -12.081 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.813 22.499 -11.520 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.185 23.165 -11.568 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.774 24.711 -12.284 1.00 0.00 H new ATOM 72 N TYR A 5 31.969 21.983 -15.050 1.00 0.00 N ATOM 73 CA TYR A 5 32.840 20.952 -15.636 1.00 0.00 C ATOM 74 C TYR A 5 34.255 21.558 -15.798 1.00 0.00 C ATOM 75 O TYR A 5 34.548 22.172 -16.829 1.00 0.00 O ATOM 76 CB TYR A 5 32.085 20.345 -16.880 1.00 0.00 C ATOM 77 CG TYR A 5 32.405 20.762 -18.338 1.00 0.00 C ATOM 78 CD1 TYR A 5 32.067 22.027 -18.800 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.920 19.842 -19.246 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.209 22.347 -20.138 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.063 20.172 -20.581 1.00 0.00 C ATOM 82 CZ TYR A 5 32.703 21.422 -21.028 1.00 0.00 C ATOM 83 OH TYR A 5 32.879 21.760 -22.344 1.00 0.00 O ATOM 0 H TYR A 5 31.921 22.846 -15.592 1.00 0.00 H new ATOM 0 HA TYR A 5 33.035 20.074 -15.021 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.220 19.265 -16.829 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.024 20.541 -16.726 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.690 22.767 -18.109 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.211 18.860 -18.904 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.930 23.330 -20.487 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.459 19.446 -21.275 1.00 0.00 H new ATOM 0 HH TYR A 5 33.237 20.991 -22.834 1.00 0.00 H new ATOM 93 N THR A 6 35.099 21.369 -14.750 1.00 0.00 N ATOM 94 CA THR A 6 36.518 21.816 -14.702 1.00 0.00 C ATOM 95 C THR A 6 37.373 20.765 -15.449 1.00 0.00 C ATOM 96 O THR A 6 37.363 19.586 -15.071 1.00 0.00 O ATOM 97 CB THR A 6 37.082 21.961 -13.238 1.00 0.00 C ATOM 98 OG1 THR A 6 36.345 21.192 -12.292 1.00 0.00 O ATOM 99 CG2 THR A 6 37.207 23.384 -12.695 1.00 0.00 C ATOM 0 H THR A 6 34.807 20.892 -13.897 1.00 0.00 H new ATOM 0 HA THR A 6 36.565 22.803 -15.162 1.00 0.00 H new ATOM 0 HB THR A 6 38.096 21.578 -13.353 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.732 21.312 -11.400 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.606 23.353 -11.681 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.880 23.959 -13.332 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.225 23.857 -12.684 1.00 0.00 H new ATOM 107 N ILE A 7 38.135 21.228 -16.463 1.00 0.00 N ATOM 108 CA ILE A 7 38.992 20.353 -17.310 1.00 0.00 C ATOM 109 C ILE A 7 40.410 20.456 -16.634 1.00 0.00 C ATOM 110 O ILE A 7 40.972 21.551 -16.779 1.00 0.00 O ATOM 111 CB ILE A 7 38.958 20.595 -18.873 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.595 20.992 -19.534 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.614 19.408 -19.656 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.313 20.205 -19.253 1.00 0.00 C ATOM 0 H ILE A 7 38.178 22.214 -16.721 1.00 0.00 H new ATOM 0 HA ILE A 7 38.608 19.333 -17.323 1.00 0.00 H new ATOM 0 HB ILE A 7 39.553 21.504 -18.964 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.398 22.028 -19.258 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.748 20.974 -20.613 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.572 19.611 -20.726 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.654 19.300 -19.348 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.074 18.487 -19.440 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.486 20.646 -19.810 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.447 19.169 -19.563 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.091 20.239 -18.186 1.00 0.00 H new ATOM 140 N SER A 9 41.930 21.837 -13.894 1.00 0.00 N ATOM 141 CA SER A 9 41.407 22.828 -12.903 1.00 0.00 C ATOM 142 C SER A 9 40.634 24.023 -13.564 1.00 0.00 C ATOM 143 O SER A 9 40.176 24.915 -12.836 1.00 0.00 O ATOM 144 CB SER A 9 42.579 23.361 -12.053 1.00 0.00 C ATOM 145 OG SER A 9 43.213 22.301 -11.347 1.00 0.00 O ATOM 0 HA SER A 9 40.683 22.306 -12.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.304 23.860 -12.696 1.00 0.00 H new ATOM 0 HB3 SER A 9 42.213 24.106 -11.347 1.00 0.00 H new ATOM 0 HG SER A 9 43.154 21.476 -11.873 1.00 0.00 H new ATOM 151 N TYR A 10 40.474 24.037 -14.913 1.00 0.00 N ATOM 152 CA TYR A 10 39.984 25.198 -15.686 1.00 0.00 C ATOM 153 C TYR A 10 38.452 25.064 -15.843 1.00 0.00 C ATOM 154 O TYR A 10 37.994 24.143 -16.532 1.00 0.00 O ATOM 155 CB TYR A 10 40.704 25.232 -17.074 1.00 0.00 C ATOM 156 CG TYR A 10 40.655 26.620 -17.748 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.540 27.006 -18.486 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.689 27.528 -17.554 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.447 28.289 -18.987 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.595 28.804 -18.074 1.00 0.00 C ATOM 161 CZ TYR A 10 40.476 29.185 -18.787 1.00 0.00 C ATOM 162 OH TYR A 10 40.378 30.461 -19.276 1.00 0.00 O ATOM 0 H TYR A 10 40.686 23.229 -15.498 1.00 0.00 H new ATOM 0 HA TYR A 10 40.203 26.134 -15.173 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.745 24.934 -16.944 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.242 24.498 -17.734 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.744 26.299 -18.668 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.566 27.236 -16.996 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.568 28.591 -19.536 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.401 29.507 -17.922 1.00 0.00 H new ATOM 0 HH TYR A 10 41.188 30.962 -19.047 1.00 0.00 H new ATOM 172 N THR A 11 37.680 25.970 -15.201 1.00 0.00 N ATOM 173 CA THR A 11 36.200 25.844 -15.077 1.00 0.00 C ATOM 174 C THR A 11 35.513 26.422 -16.354 1.00 0.00 C ATOM 175 O THR A 11 35.887 27.497 -16.838 1.00 0.00 O ATOM 176 CB THR A 11 35.691 26.540 -13.767 1.00 0.00 C ATOM 177 OG1 THR A 11 36.598 26.371 -12.681 1.00 0.00 O ATOM 178 CG2 THR A 11 34.320 26.071 -13.246 1.00 0.00 C ATOM 0 H THR A 11 38.057 26.806 -14.755 1.00 0.00 H new ATOM 0 HA THR A 11 35.932 24.790 -15.000 1.00 0.00 H new ATOM 0 HB THR A 11 35.606 27.579 -14.085 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.244 26.821 -11.886 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.069 26.619 -12.338 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.559 26.258 -14.004 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.360 25.004 -13.027 1.00 0.00 H new ATOM 186 N PHE A 12 34.478 25.697 -16.809 1.00 0.00 N ATOM 187 CA PHE A 12 33.539 26.152 -17.864 1.00 0.00 C ATOM 188 C PHE A 12 32.109 25.833 -17.337 1.00 0.00 C ATOM 189 O PHE A 12 31.892 24.756 -16.762 1.00 0.00 O ATOM 190 CB PHE A 12 33.771 25.394 -19.199 1.00 0.00 C ATOM 191 CG PHE A 12 35.154 25.334 -19.916 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.918 26.467 -20.187 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.621 24.100 -20.366 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.131 26.356 -20.842 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.820 24.004 -21.035 1.00 0.00 C ATOM 196 CZ PHE A 12 37.591 25.119 -21.240 1.00 0.00 C ATOM 0 H PHE A 12 34.262 24.766 -16.454 1.00 0.00 H new ATOM 0 HA PHE A 12 33.684 27.213 -18.065 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.469 24.361 -19.024 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.068 25.814 -19.919 1.00 0.00 H new ATOM 0 HD1 PHE A 12 35.560 27.440 -19.883 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.036 23.210 -20.188 1.00 0.00 H new ATOM 0 HE1 PHE A 12 37.719 27.240 -21.042 1.00 0.00 H new ATOM 0 HE2 PHE A 12 37.155 23.045 -21.401 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.558 25.028 -21.713 1.00 0.00 H new ATOM 206 N ARG A 13 31.141 26.742 -17.559 1.00 0.00 N ATOM 207 CA ARG A 13 29.789 26.647 -16.928 1.00 0.00 C ATOM 208 C ARG A 13 28.765 27.057 -18.016 1.00 0.00 C ATOM 209 O ARG A 13 28.817 28.196 -18.500 1.00 0.00 O ATOM 210 CB ARG A 13 29.616 27.518 -15.650 1.00 0.00 C ATOM 211 CG ARG A 13 30.616 27.285 -14.488 1.00 0.00 C ATOM 212 CD ARG A 13 30.300 28.081 -13.216 1.00 0.00 C ATOM 213 NE ARG A 13 31.320 27.798 -12.174 1.00 0.00 N ATOM 214 CZ ARG A 13 31.469 28.455 -10.994 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.721 29.479 -10.558 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.443 28.046 -10.202 1.00 0.00 N ATOM 0 H ARG A 13 31.259 27.552 -18.167 1.00 0.00 H new ATOM 0 HA ARG A 13 29.637 25.626 -16.579 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.680 28.565 -15.945 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.609 27.356 -15.266 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.631 26.223 -14.244 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.618 27.548 -14.828 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.282 29.148 -13.439 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.309 27.816 -12.848 1.00 0.00 H new ATOM 0 HE ARG A 13 31.972 27.037 -12.363 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.956 29.833 -11.133 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.917 29.904 -9.652 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.041 27.271 -10.488 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.598 28.506 -9.305 1.00 0.00 H new ATOM 230 N GLY A 14 27.865 26.122 -18.393 1.00 0.00 N ATOM 231 CA GLY A 14 26.842 26.340 -19.451 1.00 0.00 C ATOM 232 C GLY A 14 25.396 25.826 -19.106 1.00 0.00 C ATOM 233 O GLY A 14 25.157 25.711 -17.897 1.00 0.00 O ATOM 0 H GLY A 14 27.824 25.193 -17.975 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.788 27.407 -19.667 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.177 25.847 -20.364 1.00 0.00 H new ATOM 237 N PRO A 15 24.390 25.528 -20.025 1.00 0.00 N ATOM 238 CA PRO A 15 22.979 25.175 -19.622 1.00 0.00 C ATOM 239 C PRO A 15 22.494 23.699 -19.891 1.00 0.00 C ATOM 240 O PRO A 15 21.380 23.441 -20.368 1.00 0.00 O ATOM 241 CB PRO A 15 22.271 26.243 -20.479 1.00 0.00 C ATOM 242 CG PRO A 15 23.133 26.504 -21.731 1.00 0.00 C ATOM 243 CD PRO A 15 24.430 25.727 -21.502 1.00 0.00 C ATOM 0 HA PRO A 15 22.797 25.185 -18.547 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.276 25.902 -20.766 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.140 27.163 -19.909 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.626 26.165 -22.634 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.330 27.569 -21.857 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.445 24.782 -22.045 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.308 26.290 -21.818 1.00 0.00 H new ATOM 251 N GLY A 16 23.410 22.782 -19.571 1.00 0.00 N ATOM 252 CA GLY A 16 23.344 21.377 -20.011 1.00 0.00 C ATOM 253 C GLY A 16 23.968 20.364 -19.040 1.00 0.00 C ATOM 254 O GLY A 16 24.533 20.725 -18.001 1.00 0.00 O ATOM 0 H GLY A 16 24.226 22.990 -18.995 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.299 21.110 -20.169 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.845 21.290 -20.975 1.00 0.00 H new ATOM 258 N CYS A 17 23.854 19.078 -19.437 1.00 0.00 N ATOM 259 CA CYS A 17 24.576 17.943 -18.803 1.00 0.00 C ATOM 260 C CYS A 17 24.968 16.966 -19.983 1.00 0.00 C ATOM 261 O CYS A 17 24.232 15.985 -20.169 1.00 0.00 O ATOM 262 CB CYS A 17 23.820 17.295 -17.619 1.00 0.00 C ATOM 263 SG CYS A 17 23.696 18.448 -16.242 1.00 0.00 S ATOM 0 H CYS A 17 23.255 18.792 -20.212 1.00 0.00 H new ATOM 0 HA CYS A 17 25.479 18.283 -18.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 22.823 16.993 -17.939 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.340 16.392 -17.299 1.00 0.00 H new ATOM 268 N PRO A 18 26.070 17.153 -20.808 1.00 0.00 N ATOM 269 CA PRO A 18 26.485 16.168 -21.849 1.00 0.00 C ATOM 270 C PRO A 18 27.308 14.971 -21.264 1.00 0.00 C ATOM 271 O PRO A 18 27.799 15.061 -20.131 1.00 0.00 O ATOM 272 CB PRO A 18 27.244 17.084 -22.835 1.00 0.00 C ATOM 273 CG PRO A 18 27.884 18.206 -22.018 1.00 0.00 C ATOM 274 CD PRO A 18 26.933 18.366 -20.839 1.00 0.00 C ATOM 0 HA PRO A 18 25.668 15.628 -22.328 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.005 16.520 -23.374 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.562 17.493 -23.581 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.890 17.942 -21.691 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.968 19.127 -22.595 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.488 18.468 -19.907 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.329 19.266 -20.950 1.00 0.00 H new ATOM 282 N THR A 19 27.495 13.880 -22.058 1.00 0.00 N ATOM 283 CA THR A 19 28.435 12.764 -21.713 1.00 0.00 C ATOM 284 C THR A 19 29.921 13.215 -21.923 1.00 0.00 C ATOM 285 O THR A 19 30.237 13.870 -22.924 1.00 0.00 O ATOM 286 CB THR A 19 28.053 11.409 -22.372 1.00 0.00 C ATOM 287 OG1 THR A 19 28.808 10.399 -21.720 1.00 0.00 O ATOM 288 CG2 THR A 19 28.247 11.208 -23.887 1.00 0.00 C ATOM 0 H THR A 19 27.008 13.746 -22.944 1.00 0.00 H new ATOM 0 HA THR A 19 28.333 12.548 -20.650 1.00 0.00 H new ATOM 0 HB THR A 19 26.970 11.373 -22.252 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.592 9.526 -22.109 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.927 10.204 -24.165 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.652 11.942 -24.431 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.300 11.336 -24.139 1.00 0.00 H new ATOM 296 N LEU A 20 30.779 12.861 -20.948 1.00 0.00 N ATOM 297 CA LEU A 20 32.162 13.415 -20.800 1.00 0.00 C ATOM 298 C LEU A 20 33.167 12.325 -20.330 1.00 0.00 C ATOM 299 O LEU A 20 32.827 11.453 -19.522 1.00 0.00 O ATOM 300 CB LEU A 20 32.132 14.665 -19.823 1.00 0.00 C ATOM 301 CG LEU A 20 31.619 16.028 -20.442 1.00 0.00 C ATOM 302 CD1 LEU A 20 30.977 16.980 -19.409 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.709 16.793 -21.248 1.00 0.00 C ATOM 0 H LEU A 20 30.542 12.178 -20.229 1.00 0.00 H new ATOM 0 HA LEU A 20 32.515 13.752 -21.775 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.500 14.417 -18.970 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.139 14.822 -19.438 1.00 0.00 H new ATOM 0 HG LEU A 20 30.840 15.713 -21.136 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.650 17.892 -19.909 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.119 16.491 -18.948 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.708 17.229 -18.640 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.288 17.717 -21.643 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.548 17.028 -20.593 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.056 16.170 -22.073 1.00 0.00 H new ATOM 315 N LYS A 21 34.416 12.449 -20.829 1.00 0.00 N ATOM 316 CA LYS A 21 35.521 11.474 -20.668 1.00 0.00 C ATOM 317 C LYS A 21 36.039 11.231 -19.185 1.00 0.00 C ATOM 318 O LYS A 21 35.628 12.050 -18.350 1.00 0.00 O ATOM 319 CB LYS A 21 36.678 11.985 -21.583 1.00 0.00 C ATOM 320 CG LYS A 21 36.525 11.804 -23.130 1.00 0.00 C ATOM 321 CD LYS A 21 37.329 12.840 -23.925 1.00 0.00 C ATOM 322 CE LYS A 21 37.235 12.686 -25.446 1.00 0.00 C ATOM 323 NZ LYS A 21 38.040 13.725 -26.107 1.00 0.00 N ATOM 0 H LYS A 21 34.695 13.263 -21.377 1.00 0.00 H new ATOM 0 HA LYS A 21 35.141 10.492 -20.949 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.818 13.047 -21.383 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.594 11.480 -21.277 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.852 10.803 -23.409 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.472 11.882 -23.399 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.984 13.837 -23.651 1.00 0.00 H new ATOM 0 HD3 LYS A 21 38.376 12.773 -23.630 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.587 11.698 -25.742 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.195 12.762 -25.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.971 13.614 -27.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.685 14.664 -25.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.034 13.633 -25.815 1.00 0.00 H new ATOM 337 N PRO A 22 36.905 10.216 -18.768 1.00 0.00 N ATOM 338 CA PRO A 22 37.326 10.052 -17.351 1.00 0.00 C ATOM 339 C PRO A 22 38.427 11.071 -16.925 1.00 0.00 C ATOM 340 O PRO A 22 39.291 11.426 -17.737 1.00 0.00 O ATOM 341 CB PRO A 22 37.767 8.581 -17.295 1.00 0.00 C ATOM 342 CG PRO A 22 38.236 8.194 -18.698 1.00 0.00 C ATOM 343 CD PRO A 22 37.485 9.143 -19.627 1.00 0.00 C ATOM 0 HA PRO A 22 36.534 10.268 -16.634 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.571 8.448 -16.571 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.942 7.944 -16.976 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.315 8.308 -18.801 1.00 0.00 H new ATOM 0 HG3 PRO A 22 38.003 7.153 -18.921 1.00 0.00 H new ATOM 0 HD2 PRO A 22 38.157 9.566 -20.373 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.700 8.614 -20.168 1.00 0.00 H new ATOM 361 N ILE A 24 37.511 14.363 -15.659 1.00 0.00 N ATOM 362 CA ILE A 24 36.916 15.734 -15.623 1.00 0.00 C ATOM 363 C ILE A 24 35.932 15.603 -14.417 1.00 0.00 C ATOM 364 O ILE A 24 35.053 14.727 -14.440 1.00 0.00 O ATOM 365 CB ILE A 24 36.197 16.177 -16.958 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.125 16.185 -18.238 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.469 17.573 -16.827 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.412 16.097 -19.598 1.00 0.00 C ATOM 0 HA ILE A 24 37.665 16.519 -15.517 1.00 0.00 H new ATOM 0 HB ILE A 24 35.451 15.397 -17.110 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.721 17.098 -18.223 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.820 15.349 -18.162 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.993 17.825 -17.775 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.712 17.517 -16.044 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.199 18.341 -16.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.152 16.111 -20.398 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.839 15.171 -19.649 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.739 16.947 -19.711 1.00 0.00 H new ATOM 380 N THR A 25 35.985 16.564 -13.468 1.00 0.00 N ATOM 381 CA THR A 25 34.951 16.697 -12.403 1.00 0.00 C ATOM 382 C THR A 25 33.777 17.570 -12.915 1.00 0.00 C ATOM 383 O THR A 25 33.817 18.801 -13.000 1.00 0.00 O ATOM 384 CB THR A 25 35.503 17.094 -11.034 1.00 0.00 C ATOM 385 OG1 THR A 25 34.502 16.847 -10.056 1.00 0.00 O ATOM 386 CG2 THR A 25 36.023 18.518 -10.805 1.00 0.00 C ATOM 0 H THR A 25 36.729 17.260 -13.413 1.00 0.00 H new ATOM 0 HA THR A 25 34.548 15.704 -12.201 1.00 0.00 H new ATOM 0 HB THR A 25 36.402 16.481 -10.962 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.841 17.095 -9.171 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.374 18.616 -9.778 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.846 18.720 -11.491 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.219 19.232 -10.983 1.00 0.00 H new ATOM 394 N VAL A 26 32.793 16.774 -13.247 1.00 0.00 N ATOM 395 CA VAL A 26 31.558 17.161 -13.983 1.00 0.00 C ATOM 396 C VAL A 26 30.490 17.095 -12.844 1.00 0.00 C ATOM 397 O VAL A 26 30.266 16.028 -12.255 1.00 0.00 O ATOM 398 CB VAL A 26 31.258 16.214 -15.208 1.00 0.00 C ATOM 399 CG1 VAL A 26 29.963 16.596 -15.998 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.398 16.079 -16.254 1.00 0.00 C ATOM 0 H VAL A 26 32.806 15.782 -13.011 1.00 0.00 H new ATOM 0 HA VAL A 26 31.606 18.137 -14.466 1.00 0.00 H new ATOM 0 HB VAL A 26 31.136 15.257 -14.701 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.823 15.900 -16.825 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.102 16.545 -15.332 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.061 17.609 -16.388 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.083 15.405 -17.051 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.623 17.059 -16.675 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.289 15.678 -15.771 1.00 0.00 H new ATOM 410 N ARG A 27 29.867 18.253 -12.562 1.00 0.00 N ATOM 411 CA ARG A 27 28.930 18.440 -11.428 1.00 0.00 C ATOM 412 C ARG A 27 27.640 19.010 -12.084 1.00 0.00 C ATOM 413 O ARG A 27 27.511 20.225 -12.280 1.00 0.00 O ATOM 414 CB ARG A 27 29.642 19.346 -10.379 1.00 0.00 C ATOM 415 CG ARG A 27 28.952 19.477 -8.998 1.00 0.00 C ATOM 416 CD ARG A 27 29.678 20.369 -7.965 1.00 0.00 C ATOM 417 NE ARG A 27 29.447 21.831 -8.169 1.00 0.00 N ATOM 418 CZ ARG A 27 28.489 22.595 -7.579 1.00 0.00 C ATOM 419 NH1 ARG A 27 27.572 22.167 -6.700 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.460 23.874 -7.901 1.00 0.00 N ATOM 0 H ARG A 27 29.998 19.098 -13.118 1.00 0.00 H new ATOM 0 HA ARG A 27 28.648 17.547 -10.870 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.649 18.960 -10.222 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.746 20.344 -10.805 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.948 19.874 -9.151 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.839 18.480 -8.573 1.00 0.00 H new ATOM 0 HD2 ARG A 27 29.347 20.094 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 27 30.748 20.169 -8.013 1.00 0.00 H new ATOM 0 HE ARG A 27 30.074 22.306 -8.819 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.554 21.187 -6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 27 26.893 22.822 -6.312 1.00 0.00 H new ATOM 0 HH21 ARG A 27 29.137 24.248 -8.566 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.760 24.489 -7.485 1.00 0.00 H new ATOM 434 N CYS A 28 26.704 18.089 -12.415 1.00 0.00 N ATOM 435 CA CYS A 28 25.425 18.404 -13.108 1.00 0.00 C ATOM 436 C CYS A 28 24.431 19.139 -12.170 1.00 0.00 C ATOM 437 O CYS A 28 24.274 18.769 -11.002 1.00 0.00 O ATOM 438 CB CYS A 28 24.804 17.099 -13.631 1.00 0.00 C ATOM 439 SG CYS A 28 23.288 17.428 -14.567 1.00 0.00 S ATOM 0 H CYS A 28 26.813 17.096 -12.208 1.00 0.00 H new ATOM 0 HA CYS A 28 25.637 19.074 -13.941 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.522 16.580 -14.266 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.582 16.437 -12.794 1.00 0.00 H new