USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.259) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 9 SER OG : rot -37:sc= 0.847 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0348 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 22.851 23.451 -14.768 1.00 0.00 N ATOM 15 CA LYS A 2 24.242 23.856 -15.078 1.00 0.00 C ATOM 16 C LYS A 2 25.174 22.684 -14.666 1.00 0.00 C ATOM 17 O LYS A 2 25.200 22.298 -13.492 1.00 0.00 O ATOM 18 CB LYS A 2 24.558 25.166 -14.299 1.00 0.00 C ATOM 19 CG LYS A 2 25.895 25.899 -14.640 1.00 0.00 C ATOM 20 CD LYS A 2 26.403 26.988 -13.664 1.00 0.00 C ATOM 21 CE LYS A 2 25.770 28.387 -13.811 1.00 0.00 C ATOM 22 NZ LYS A 2 26.332 29.323 -12.826 1.00 0.00 N ATOM 0 HA LYS A 2 24.390 24.059 -16.139 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.738 25.864 -14.467 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.564 24.932 -13.234 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.675 25.143 -14.730 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.781 26.359 -15.622 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.232 26.641 -12.645 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.481 27.085 -13.791 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.944 28.765 -14.818 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.690 28.318 -13.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.758 30.190 -12.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.328 28.881 -11.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.309 29.562 -13.092 1.00 0.00 H new ATOM 36 N TYR A 3 25.984 22.209 -15.637 1.00 0.00 N ATOM 37 CA TYR A 3 27.132 21.305 -15.425 1.00 0.00 C ATOM 38 C TYR A 3 28.334 22.265 -15.208 1.00 0.00 C ATOM 39 O TYR A 3 28.591 23.133 -16.055 1.00 0.00 O ATOM 40 CB TYR A 3 27.274 20.344 -16.644 1.00 0.00 C ATOM 41 CG TYR A 3 27.694 20.858 -18.058 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.942 21.806 -18.750 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.804 20.307 -18.691 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.284 22.183 -20.032 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.118 20.660 -19.990 1.00 0.00 C ATOM 46 CZ TYR A 3 28.365 21.602 -20.657 1.00 0.00 C ATOM 47 OH TYR A 3 28.705 21.976 -21.930 1.00 0.00 O ATOM 0 H TYR A 3 25.852 22.452 -16.619 1.00 0.00 H new ATOM 0 HA TYR A 3 27.037 20.637 -14.569 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.997 19.580 -16.359 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.313 19.844 -16.764 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.080 22.251 -18.276 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.425 19.598 -18.163 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.703 22.935 -20.546 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.958 20.195 -20.485 1.00 0.00 H new ATOM 0 HH TYR A 3 29.492 21.470 -22.221 1.00 0.00 H new ATOM 57 N GLU A 4 28.930 22.199 -14.002 1.00 0.00 N ATOM 58 CA GLU A 4 30.098 23.025 -13.620 1.00 0.00 C ATOM 59 C GLU A 4 31.219 21.980 -13.771 1.00 0.00 C ATOM 60 O GLU A 4 31.387 21.096 -12.918 1.00 0.00 O ATOM 61 CB GLU A 4 29.956 23.645 -12.207 1.00 0.00 C ATOM 62 CG GLU A 4 31.225 24.387 -11.737 1.00 0.00 C ATOM 63 CD GLU A 4 31.047 25.097 -10.404 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.870 24.412 -9.373 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.088 26.346 -10.379 1.00 0.00 O ATOM 0 H GLU A 4 28.617 21.571 -13.262 1.00 0.00 H new ATOM 0 HA GLU A 4 30.262 23.923 -14.216 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.116 24.339 -12.205 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.719 22.856 -11.493 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.045 23.674 -11.654 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.512 25.117 -12.494 1.00 0.00 H new ATOM 72 N TYR A 5 31.914 22.125 -14.908 1.00 0.00 N ATOM 73 CA TYR A 5 32.791 21.073 -15.425 1.00 0.00 C ATOM 74 C TYR A 5 34.202 21.670 -15.617 1.00 0.00 C ATOM 75 O TYR A 5 34.462 22.308 -16.643 1.00 0.00 O ATOM 76 CB TYR A 5 32.032 20.456 -16.662 1.00 0.00 C ATOM 77 CG TYR A 5 32.107 21.156 -18.042 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.413 22.338 -18.274 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.819 20.585 -19.091 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.429 22.928 -19.521 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.837 21.184 -20.335 1.00 0.00 C ATOM 82 CZ TYR A 5 32.143 22.354 -20.551 1.00 0.00 C ATOM 83 OH TYR A 5 32.176 22.956 -21.781 1.00 0.00 O ATOM 0 H TYR A 5 31.883 22.965 -15.486 1.00 0.00 H new ATOM 0 HA TYR A 5 32.988 20.227 -14.767 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.400 19.438 -16.794 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.978 20.382 -16.392 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.856 22.798 -17.471 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.362 19.665 -18.931 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.880 23.843 -19.691 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.397 20.734 -21.141 1.00 0.00 H new ATOM 0 HH TYR A 5 32.725 22.421 -22.392 1.00 0.00 H new ATOM 93 N THR A 6 35.089 21.449 -14.612 1.00 0.00 N ATOM 94 CA THR A 6 36.522 21.844 -14.648 1.00 0.00 C ATOM 95 C THR A 6 37.283 20.750 -15.437 1.00 0.00 C ATOM 96 O THR A 6 37.317 19.592 -15.004 1.00 0.00 O ATOM 97 CB THR A 6 37.169 21.997 -13.223 1.00 0.00 C ATOM 98 OG1 THR A 6 36.508 21.207 -12.238 1.00 0.00 O ATOM 99 CG2 THR A 6 37.309 23.421 -12.688 1.00 0.00 C ATOM 0 H THR A 6 34.825 20.985 -13.743 1.00 0.00 H new ATOM 0 HA THR A 6 36.590 22.824 -15.120 1.00 0.00 H new ATOM 0 HB THR A 6 38.182 21.634 -13.398 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.945 21.333 -11.370 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.768 23.395 -11.700 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.935 24.004 -13.364 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.324 23.882 -12.619 1.00 0.00 H new ATOM 107 N ILE A 7 37.916 21.167 -16.556 1.00 0.00 N ATOM 108 CA ILE A 7 38.722 20.279 -17.445 1.00 0.00 C ATOM 109 C ILE A 7 40.172 20.345 -16.801 1.00 0.00 C ATOM 110 O ILE A 7 40.736 21.441 -16.923 1.00 0.00 O ATOM 111 CB ILE A 7 38.628 20.588 -18.994 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.203 20.829 -19.614 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.421 19.542 -19.850 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.121 19.742 -19.620 1.00 0.00 C ATOM 0 H ILE A 7 37.886 22.135 -16.876 1.00 0.00 H new ATOM 0 HA ILE A 7 38.337 19.259 -17.472 1.00 0.00 H new ATOM 0 HB ILE A 7 39.099 21.569 -19.047 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.779 21.691 -19.099 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.358 21.123 -20.652 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.329 19.792 -20.907 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.472 19.559 -19.563 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.014 18.546 -19.676 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.220 20.128 -20.097 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.481 18.874 -20.172 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.892 19.451 -18.595 1.00 0.00 H new ATOM 140 N SER A 9 41.752 21.657 -14.083 1.00 0.00 N ATOM 141 CA SER A 9 41.195 22.654 -13.112 1.00 0.00 C ATOM 142 C SER A 9 40.604 23.924 -13.826 1.00 0.00 C ATOM 143 O SER A 9 40.315 24.928 -13.158 1.00 0.00 O ATOM 144 CB SER A 9 42.258 23.031 -12.061 1.00 0.00 C ATOM 145 OG SER A 9 41.694 23.890 -11.080 1.00 0.00 O ATOM 0 HA SER A 9 40.358 22.181 -12.599 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.646 22.130 -11.586 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.101 23.524 -12.546 1.00 0.00 H new ATOM 0 HG SER A 9 41.056 24.499 -11.507 1.00 0.00 H new ATOM 151 N TYR A 10 40.378 23.866 -15.167 1.00 0.00 N ATOM 152 CA TYR A 10 39.963 25.013 -16.003 1.00 0.00 C ATOM 153 C TYR A 10 38.419 24.980 -16.048 1.00 0.00 C ATOM 154 O TYR A 10 37.855 24.086 -16.692 1.00 0.00 O ATOM 155 CB TYR A 10 40.579 24.877 -17.434 1.00 0.00 C ATOM 156 CG TYR A 10 40.643 26.216 -18.197 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.527 26.713 -18.866 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.816 26.961 -18.198 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.585 27.924 -19.524 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.867 28.172 -18.861 1.00 0.00 C ATOM 161 CZ TYR A 10 40.756 28.652 -19.525 1.00 0.00 C ATOM 162 OH TYR A 10 40.812 29.859 -20.171 1.00 0.00 O ATOM 0 H TYR A 10 40.483 23.003 -15.701 1.00 0.00 H new ATOM 0 HA TYR A 10 40.312 25.962 -15.596 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.585 24.464 -17.352 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.988 24.165 -18.011 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.608 26.145 -18.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.689 26.593 -17.680 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.714 28.302 -20.038 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.781 28.747 -18.860 1.00 0.00 H new ATOM 0 HH TYR A 10 41.709 30.241 -20.073 1.00 0.00 H new ATOM 172 N THR A 11 37.746 25.917 -15.339 1.00 0.00 N ATOM 173 CA THR A 11 36.275 25.859 -15.108 1.00 0.00 C ATOM 174 C THR A 11 35.557 26.429 -16.367 1.00 0.00 C ATOM 175 O THR A 11 35.800 27.582 -16.739 1.00 0.00 O ATOM 176 CB THR A 11 35.879 26.624 -13.802 1.00 0.00 C ATOM 177 OG1 THR A 11 36.832 26.426 -12.761 1.00 0.00 O ATOM 178 CG2 THR A 11 34.513 26.239 -13.197 1.00 0.00 C ATOM 0 H THR A 11 38.197 26.727 -14.914 1.00 0.00 H new ATOM 0 HA THR A 11 35.960 24.826 -14.959 1.00 0.00 H new ATOM 0 HB THR A 11 35.836 27.659 -14.141 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.552 26.920 -11.963 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.335 26.826 -12.296 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.724 26.439 -13.922 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.513 25.179 -12.945 1.00 0.00 H new ATOM 186 N PHE A 12 34.693 25.592 -16.963 1.00 0.00 N ATOM 187 CA PHE A 12 33.780 25.987 -18.065 1.00 0.00 C ATOM 188 C PHE A 12 32.350 25.736 -17.500 1.00 0.00 C ATOM 189 O PHE A 12 32.135 24.756 -16.771 1.00 0.00 O ATOM 190 CB PHE A 12 34.012 25.111 -19.318 1.00 0.00 C ATOM 191 CG PHE A 12 35.377 25.110 -20.045 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.428 24.363 -19.523 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.517 25.668 -21.312 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.568 24.152 -20.265 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.660 25.438 -22.054 1.00 0.00 C ATOM 196 CZ PHE A 12 37.675 24.660 -21.536 1.00 0.00 C ATOM 0 H PHE A 12 34.602 24.612 -16.696 1.00 0.00 H new ATOM 0 HA PHE A 12 33.939 27.021 -18.372 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.802 24.081 -19.031 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.259 25.397 -20.052 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.349 23.946 -18.530 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.728 26.284 -21.718 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.384 23.583 -19.844 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.759 25.868 -23.040 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.553 24.451 -22.130 1.00 0.00 H new ATOM 206 N ARG A 13 31.377 26.606 -17.838 1.00 0.00 N ATOM 207 CA ARG A 13 30.034 26.603 -17.176 1.00 0.00 C ATOM 208 C ARG A 13 28.986 26.904 -18.274 1.00 0.00 C ATOM 209 O ARG A 13 29.041 27.979 -18.885 1.00 0.00 O ATOM 210 CB ARG A 13 29.900 27.604 -15.988 1.00 0.00 C ATOM 211 CG ARG A 13 30.949 27.490 -14.847 1.00 0.00 C ATOM 212 CD ARG A 13 30.743 28.390 -13.616 1.00 0.00 C ATOM 213 NE ARG A 13 29.837 27.772 -12.611 1.00 0.00 N ATOM 214 CZ ARG A 13 29.226 28.408 -11.579 1.00 0.00 C ATOM 215 NH1 ARG A 13 29.282 29.722 -11.315 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.504 27.664 -10.761 1.00 0.00 N ATOM 0 H ARG A 13 31.484 27.319 -18.559 1.00 0.00 H new ATOM 0 HA ARG A 13 29.878 25.625 -16.721 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.946 28.616 -16.391 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.909 27.480 -15.551 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.971 26.454 -14.509 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.931 27.709 -15.266 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.708 28.596 -13.154 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.331 29.348 -13.934 1.00 0.00 H new ATOM 0 HE ARG A 13 29.657 26.773 -12.707 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.823 30.341 -11.919 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.784 30.102 -10.510 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.426 26.660 -10.920 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.025 28.094 -9.970 1.00 0.00 H new ATOM 230 N GLY A 14 28.065 25.946 -18.516 1.00 0.00 N ATOM 231 CA GLY A 14 26.999 26.060 -19.548 1.00 0.00 C ATOM 232 C GLY A 14 25.568 25.592 -19.086 1.00 0.00 C ATOM 233 O GLY A 14 25.461 25.332 -17.881 1.00 0.00 O ATOM 0 H GLY A 14 28.036 25.066 -18.001 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.937 27.099 -19.871 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.293 25.473 -20.418 1.00 0.00 H new ATOM 237 N PRO A 15 24.443 25.466 -19.897 1.00 0.00 N ATOM 238 CA PRO A 15 23.072 25.140 -19.361 1.00 0.00 C ATOM 239 C PRO A 15 22.501 23.703 -19.674 1.00 0.00 C ATOM 240 O PRO A 15 21.334 23.513 -20.045 1.00 0.00 O ATOM 241 CB PRO A 15 22.328 26.292 -20.062 1.00 0.00 C ATOM 242 CG PRO A 15 23.058 26.611 -21.381 1.00 0.00 C ATOM 243 CD PRO A 15 24.337 25.776 -21.350 1.00 0.00 C ATOM 0 HA PRO A 15 23.003 25.083 -18.275 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.294 26.011 -20.259 1.00 0.00 H new ATOM 0 HB3 PRO A 15 22.302 27.173 -19.420 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.442 26.354 -22.243 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.285 27.674 -21.457 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.256 24.875 -21.958 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.200 26.331 -21.717 1.00 0.00 H new ATOM 251 N GLY A 16 23.412 22.741 -19.517 1.00 0.00 N ATOM 252 CA GLY A 16 23.252 21.362 -20.007 1.00 0.00 C ATOM 253 C GLY A 16 23.849 20.294 -19.078 1.00 0.00 C ATOM 254 O GLY A 16 24.354 20.590 -17.987 1.00 0.00 O ATOM 0 H GLY A 16 24.299 22.897 -19.038 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.190 21.157 -20.144 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.721 21.279 -20.987 1.00 0.00 H new ATOM 258 N CYS A 17 23.771 19.032 -19.554 1.00 0.00 N ATOM 259 CA CYS A 17 24.504 17.876 -18.962 1.00 0.00 C ATOM 260 C CYS A 17 24.907 16.922 -20.162 1.00 0.00 C ATOM 261 O CYS A 17 24.235 15.893 -20.322 1.00 0.00 O ATOM 262 CB CYS A 17 23.778 17.188 -17.780 1.00 0.00 C ATOM 263 SG CYS A 17 23.666 18.301 -16.370 1.00 0.00 S ATOM 0 H CYS A 17 23.199 18.779 -20.360 1.00 0.00 H new ATOM 0 HA CYS A 17 25.408 18.223 -18.462 1.00 0.00 H new ATOM 0 HB2 CYS A 17 22.778 16.882 -18.089 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.314 16.283 -17.494 1.00 0.00 H new ATOM 268 N PRO A 18 25.974 17.173 -21.014 1.00 0.00 N ATOM 269 CA PRO A 18 26.480 16.186 -22.011 1.00 0.00 C ATOM 270 C PRO A 18 27.397 15.088 -21.372 1.00 0.00 C ATOM 271 O PRO A 18 27.850 15.256 -20.231 1.00 0.00 O ATOM 272 CB PRO A 18 27.175 17.123 -23.027 1.00 0.00 C ATOM 273 CG PRO A 18 27.705 18.329 -22.255 1.00 0.00 C ATOM 274 CD PRO A 18 26.733 18.449 -21.090 1.00 0.00 C ATOM 0 HA PRO A 18 25.715 15.562 -22.473 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.989 16.604 -23.532 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.473 17.440 -23.798 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.727 18.170 -21.912 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.711 19.230 -22.869 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.270 18.633 -20.159 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.056 19.290 -21.239 1.00 0.00 H new ATOM 282 N THR A 19 27.703 13.999 -22.128 1.00 0.00 N ATOM 283 CA THR A 19 28.730 12.985 -21.728 1.00 0.00 C ATOM 284 C THR A 19 30.180 13.555 -21.920 1.00 0.00 C ATOM 285 O THR A 19 30.458 14.226 -22.921 1.00 0.00 O ATOM 286 CB THR A 19 28.478 11.584 -22.356 1.00 0.00 C ATOM 287 OG1 THR A 19 29.303 10.660 -21.661 1.00 0.00 O ATOM 288 CG2 THR A 19 28.721 11.356 -23.861 1.00 0.00 C ATOM 0 H THR A 19 27.254 13.796 -23.021 1.00 0.00 H new ATOM 0 HA THR A 19 28.628 12.797 -20.659 1.00 0.00 H new ATOM 0 HB THR A 19 27.399 11.462 -22.256 1.00 0.00 H new ATOM 0 HG1 THR A 19 29.170 9.762 -22.029 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.492 10.321 -24.114 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.079 12.021 -24.438 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.765 11.565 -24.097 1.00 0.00 H new ATOM 296 N LEU A 20 31.046 13.274 -20.931 1.00 0.00 N ATOM 297 CA LEU A 20 32.388 13.911 -20.772 1.00 0.00 C ATOM 298 C LEU A 20 33.432 12.856 -20.328 1.00 0.00 C ATOM 299 O LEU A 20 33.159 12.019 -19.461 1.00 0.00 O ATOM 300 CB LEU A 20 32.299 15.114 -19.748 1.00 0.00 C ATOM 301 CG LEU A 20 31.730 16.480 -20.301 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.110 17.371 -19.202 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.765 17.317 -21.112 1.00 0.00 C ATOM 0 H LEU A 20 30.841 12.589 -20.203 1.00 0.00 H new ATOM 0 HA LEU A 20 32.713 14.313 -21.731 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.676 14.801 -18.910 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.298 15.298 -19.352 1.00 0.00 H new ATOM 0 HG LEU A 20 30.942 16.165 -20.985 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.738 18.293 -19.648 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.286 16.840 -18.725 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.868 17.609 -18.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.297 18.239 -21.457 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.617 17.558 -20.476 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.106 16.740 -21.971 1.00 0.00 H new ATOM 315 N LYS A 21 34.653 12.977 -20.900 1.00 0.00 N ATOM 316 CA LYS A 21 35.792 12.030 -20.747 1.00 0.00 C ATOM 317 C LYS A 21 36.172 11.607 -19.266 1.00 0.00 C ATOM 318 O LYS A 21 35.917 12.468 -18.414 1.00 0.00 O ATOM 319 CB LYS A 21 37.085 12.583 -21.441 1.00 0.00 C ATOM 320 CG LYS A 21 37.112 12.979 -22.955 1.00 0.00 C ATOM 321 CD LYS A 21 36.911 11.889 -24.037 1.00 0.00 C ATOM 322 CE LYS A 21 38.150 11.052 -24.403 1.00 0.00 C ATOM 323 NZ LYS A 21 37.818 10.068 -25.445 1.00 0.00 N ATOM 0 H LYS A 21 34.885 13.765 -21.504 1.00 0.00 H new ATOM 0 HA LYS A 21 35.418 11.128 -21.232 1.00 0.00 H new ATOM 0 HB2 LYS A 21 37.389 13.467 -20.880 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.863 11.833 -21.299 1.00 0.00 H new ATOM 0 HG2 LYS A 21 36.342 13.735 -23.108 1.00 0.00 H new ATOM 0 HG3 LYS A 21 38.072 13.458 -23.149 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.128 11.211 -23.697 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.544 12.371 -24.943 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.948 11.707 -24.754 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.525 10.540 -23.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.665 9.512 -25.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.072 9.432 -25.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.482 10.563 -26.296 1.00 0.00 H new ATOM 337 N PRO A 22 36.779 10.414 -18.874 1.00 0.00 N ATOM 338 CA PRO A 22 37.084 10.092 -17.451 1.00 0.00 C ATOM 339 C PRO A 22 38.211 10.981 -16.839 1.00 0.00 C ATOM 340 O PRO A 22 39.175 11.318 -17.537 1.00 0.00 O ATOM 341 CB PRO A 22 37.432 8.593 -17.482 1.00 0.00 C ATOM 342 CG PRO A 22 37.913 8.300 -18.902 1.00 0.00 C ATOM 343 CD PRO A 22 37.091 9.256 -19.757 1.00 0.00 C ATOM 0 HA PRO A 22 36.242 10.305 -16.792 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.206 8.357 -16.752 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.562 7.986 -17.232 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.982 8.483 -19.010 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.737 7.261 -19.179 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.649 9.574 -20.638 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.179 8.778 -20.114 1.00 0.00 H new ATOM 361 N ILE A 24 37.338 14.236 -15.432 1.00 0.00 N ATOM 362 CA ILE A 24 36.854 15.651 -15.413 1.00 0.00 C ATOM 363 C ILE A 24 35.883 15.641 -14.183 1.00 0.00 C ATOM 364 O ILE A 24 34.985 14.791 -14.096 1.00 0.00 O ATOM 365 CB ILE A 24 36.188 16.132 -16.761 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.124 16.036 -18.036 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.583 17.589 -16.670 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.431 15.982 -19.406 1.00 0.00 C ATOM 0 HA ILE A 24 37.660 16.379 -15.321 1.00 0.00 H new ATOM 0 HB ILE A 24 35.378 15.416 -16.898 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.795 16.895 -18.029 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.745 15.146 -17.935 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.141 17.860 -17.629 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.816 17.617 -15.896 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.374 18.297 -16.423 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.183 15.918 -20.192 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.783 15.107 -19.452 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.834 16.883 -19.548 1.00 0.00 H new ATOM 380 N THR A 25 36.016 16.667 -13.316 1.00 0.00 N ATOM 381 CA THR A 25 35.093 16.896 -12.166 1.00 0.00 C ATOM 382 C THR A 25 33.851 17.718 -12.681 1.00 0.00 C ATOM 383 O THR A 25 33.809 18.954 -12.695 1.00 0.00 O ATOM 384 CB THR A 25 35.859 17.550 -11.012 1.00 0.00 C ATOM 385 OG1 THR A 25 37.150 16.979 -10.809 1.00 0.00 O ATOM 386 CG2 THR A 25 35.187 17.624 -9.628 1.00 0.00 C ATOM 0 H THR A 25 36.760 17.361 -13.386 1.00 0.00 H new ATOM 0 HA THR A 25 34.705 15.961 -11.762 1.00 0.00 H new ATOM 0 HB THR A 25 35.900 18.572 -11.389 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.595 17.434 -10.064 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.859 18.114 -8.923 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.261 18.194 -9.703 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.965 16.616 -9.277 1.00 0.00 H new ATOM 394 N VAL A 26 32.885 16.911 -13.080 1.00 0.00 N ATOM 395 CA VAL A 26 31.633 17.316 -13.782 1.00 0.00 C ATOM 396 C VAL A 26 30.562 17.202 -12.644 1.00 0.00 C ATOM 397 O VAL A 26 30.401 16.123 -12.055 1.00 0.00 O ATOM 398 CB VAL A 26 31.321 16.410 -15.041 1.00 0.00 C ATOM 399 CG1 VAL A 26 30.040 16.843 -15.825 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.458 16.245 -16.086 1.00 0.00 C ATOM 0 H VAL A 26 32.933 15.904 -12.927 1.00 0.00 H new ATOM 0 HA VAL A 26 31.678 18.314 -14.219 1.00 0.00 H new ATOM 0 HB VAL A 26 31.179 15.447 -14.550 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.890 16.176 -16.674 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.174 16.790 -15.165 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.161 17.865 -16.183 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.116 15.602 -16.897 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.728 17.222 -16.487 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.328 15.795 -15.609 1.00 0.00 H new ATOM 410 N ARG A 27 29.839 18.310 -12.379 1.00 0.00 N ATOM 411 CA ARG A 27 28.800 18.381 -11.321 1.00 0.00 C ATOM 412 C ARG A 27 27.537 18.904 -12.063 1.00 0.00 C ATOM 413 O ARG A 27 27.358 20.119 -12.219 1.00 0.00 O ATOM 414 CB ARG A 27 29.342 19.268 -10.158 1.00 0.00 C ATOM 415 CG ARG A 27 28.489 19.282 -8.865 1.00 0.00 C ATOM 416 CD ARG A 27 29.040 20.197 -7.762 1.00 0.00 C ATOM 417 NE ARG A 27 28.161 20.145 -6.566 1.00 0.00 N ATOM 418 CZ ARG A 27 28.240 20.947 -5.474 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.128 21.933 -5.278 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.359 20.737 -4.513 1.00 0.00 N ATOM 0 H ARG A 27 29.957 19.184 -12.891 1.00 0.00 H new ATOM 0 HA ARG A 27 28.542 17.441 -10.834 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.346 18.927 -9.904 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.435 20.292 -10.520 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.476 19.599 -9.114 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.418 18.266 -8.478 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.050 19.888 -7.494 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.107 21.221 -8.129 1.00 0.00 H new ATOM 0 HE ARG A 27 27.426 19.438 -6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 27 29.830 22.136 -5.990 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.101 22.480 -4.417 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.662 19.999 -4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.376 21.313 -3.671 1.00 0.00 H new ATOM 434 N CYS A 28 26.670 17.953 -12.486 1.00 0.00 N ATOM 435 CA CYS A 28 25.392 18.240 -13.194 1.00 0.00 C ATOM 436 C CYS A 28 24.350 18.892 -12.246 1.00 0.00 C ATOM 437 O CYS A 28 24.174 18.455 -11.104 1.00 0.00 O ATOM 438 CB CYS A 28 24.835 16.935 -13.785 1.00 0.00 C ATOM 439 SG CYS A 28 23.307 17.231 -14.714 1.00 0.00 S ATOM 0 H CYS A 28 26.836 16.956 -12.346 1.00 0.00 H new ATOM 0 HA CYS A 28 25.592 18.951 -13.996 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.580 16.483 -14.440 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.643 16.223 -12.982 1.00 0.00 H new