USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 9 SER OG : rot -46:sc= 0.402 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00211 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 21.233 17.594 -8.661 1.00 0.00 N ATOM 2 CA SER A 1 22.156 18.297 -9.571 1.00 0.00 C ATOM 3 C SER A 1 23.533 17.599 -9.546 1.00 0.00 C ATOM 4 O SER A 1 24.094 17.377 -8.466 1.00 0.00 O ATOM 5 CB SER A 1 22.296 19.759 -9.134 1.00 0.00 C ATOM 6 OG SER A 1 21.045 20.427 -9.224 1.00 0.00 O ATOM 0 H1 SER A 1 20.305 18.063 -8.677 1.00 0.00 H new ATOM 0 H2 SER A 1 21.127 16.606 -8.969 1.00 0.00 H new ATOM 0 H3 SER A 1 21.615 17.616 -7.694 1.00 0.00 H new ATOM 0 HA SER A 1 21.761 18.269 -10.587 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.667 19.805 -8.110 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.030 20.264 -9.762 1.00 0.00 H new ATOM 0 HG SER A 1 21.151 21.359 -8.940 1.00 0.00 H new ATOM 14 N LYS A 2 24.057 17.271 -10.748 1.00 0.00 N ATOM 15 CA LYS A 2 25.401 16.648 -10.941 1.00 0.00 C ATOM 16 C LYS A 2 26.007 17.284 -12.227 1.00 0.00 C ATOM 17 O LYS A 2 25.737 16.812 -13.338 1.00 0.00 O ATOM 18 CB LYS A 2 25.405 15.082 -10.896 1.00 0.00 C ATOM 19 CG LYS A 2 24.602 14.255 -11.943 1.00 0.00 C ATOM 20 CD LYS A 2 24.705 12.722 -11.761 1.00 0.00 C ATOM 21 CE LYS A 2 23.926 11.870 -12.785 1.00 0.00 C ATOM 22 NZ LYS A 2 22.477 11.771 -12.506 1.00 0.00 N ATOM 0 H LYS A 2 23.560 17.430 -11.625 1.00 0.00 H new ATOM 0 HA LYS A 2 26.047 16.870 -10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.445 14.762 -10.963 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.044 14.788 -9.910 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.553 14.545 -11.890 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.955 14.515 -12.941 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.757 12.440 -11.807 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.350 12.469 -10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.066 12.296 -13.778 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.351 10.867 -12.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.022 11.185 -13.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.332 11.337 -11.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.056 12.722 -12.515 1.00 0.00 H new ATOM 36 N TYR A 3 26.785 18.371 -12.041 1.00 0.00 N ATOM 37 CA TYR A 3 27.380 19.177 -13.146 1.00 0.00 C ATOM 38 C TYR A 3 28.713 18.541 -13.677 1.00 0.00 C ATOM 39 O TYR A 3 29.452 17.933 -12.894 1.00 0.00 O ATOM 40 CB TYR A 3 27.509 20.661 -12.665 1.00 0.00 C ATOM 41 CG TYR A 3 28.625 21.002 -11.646 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.926 21.206 -12.089 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.366 21.018 -10.284 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.947 21.423 -11.190 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.398 21.208 -9.387 1.00 0.00 C ATOM 46 CZ TYR A 3 30.685 21.421 -9.836 1.00 0.00 C ATOM 47 OH TYR A 3 31.705 21.604 -8.940 1.00 0.00 O ATOM 0 H TYR A 3 27.024 18.723 -11.114 1.00 0.00 H new ATOM 0 HA TYR A 3 26.726 19.174 -14.018 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.659 21.285 -13.546 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.555 20.954 -12.226 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.139 21.194 -13.148 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.357 20.882 -9.925 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.952 21.595 -11.545 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.196 21.190 -8.326 1.00 0.00 H new ATOM 0 HH TYR A 3 31.348 21.576 -8.028 1.00 0.00 H new ATOM 57 N GLU A 4 29.019 18.746 -14.979 1.00 0.00 N ATOM 58 CA GLU A 4 30.330 18.402 -15.607 1.00 0.00 C ATOM 59 C GLU A 4 30.743 19.645 -16.449 1.00 0.00 C ATOM 60 O GLU A 4 29.972 20.054 -17.327 1.00 0.00 O ATOM 61 CB GLU A 4 30.157 17.099 -16.443 1.00 0.00 C ATOM 62 CG GLU A 4 31.394 16.525 -17.181 1.00 0.00 C ATOM 63 CD GLU A 4 31.178 15.209 -17.938 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.082 14.717 -18.215 1.00 0.00 O ATOM 65 OE2 GLU A 4 32.376 14.648 -18.293 1.00 0.00 O ATOM 0 H GLU A 4 28.359 19.160 -15.637 1.00 0.00 H new ATOM 0 HA GLU A 4 31.122 18.192 -14.888 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.780 16.324 -15.775 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.382 17.283 -17.187 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.749 17.274 -17.889 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.189 16.374 -16.451 1.00 0.00 H new ATOM 73 N TYR A 5 31.975 20.172 -16.225 1.00 0.00 N ATOM 74 CA TYR A 5 32.580 21.214 -17.118 1.00 0.00 C ATOM 75 C TYR A 5 34.058 20.925 -17.463 1.00 0.00 C ATOM 76 O TYR A 5 34.926 21.035 -16.592 1.00 0.00 O ATOM 77 CB TYR A 5 32.383 22.654 -16.614 1.00 0.00 C ATOM 78 CG TYR A 5 32.993 23.155 -15.287 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.248 23.754 -15.273 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.228 23.184 -14.127 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.720 24.363 -14.127 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.705 23.792 -12.983 1.00 0.00 C ATOM 83 CZ TYR A 5 33.952 24.379 -12.981 1.00 0.00 C ATOM 84 OH TYR A 5 34.417 25.000 -11.852 1.00 0.00 O ATOM 0 H TYR A 5 32.570 19.900 -15.442 1.00 0.00 H new ATOM 0 HA TYR A 5 32.015 21.142 -18.047 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.755 23.313 -17.398 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.307 22.817 -16.545 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.858 23.743 -16.164 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.250 22.726 -14.120 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.694 24.829 -14.128 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.100 23.808 -12.088 1.00 0.00 H new ATOM 0 HH TYR A 5 33.752 24.919 -11.137 1.00 0.00 H new ATOM 94 N THR A 6 34.321 20.599 -18.750 1.00 0.00 N ATOM 95 CA THR A 6 35.650 20.169 -19.248 1.00 0.00 C ATOM 96 C THR A 6 36.353 21.444 -19.788 1.00 0.00 C ATOM 97 O THR A 6 35.994 21.945 -20.861 1.00 0.00 O ATOM 98 CB THR A 6 35.450 19.028 -20.300 1.00 0.00 C ATOM 99 OG1 THR A 6 34.481 18.079 -19.862 1.00 0.00 O ATOM 100 CG2 THR A 6 36.703 18.204 -20.628 1.00 0.00 C ATOM 0 H THR A 6 33.609 20.627 -19.480 1.00 0.00 H new ATOM 0 HA THR A 6 36.292 19.740 -18.479 1.00 0.00 H new ATOM 0 HB THR A 6 35.143 19.578 -21.190 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.377 17.380 -20.541 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.454 17.442 -21.366 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.475 18.860 -21.030 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.071 17.724 -19.721 1.00 0.00 H new ATOM 108 N VAL A 7 37.330 21.946 -19.003 1.00 0.00 N ATOM 109 CA VAL A 7 38.095 23.195 -19.330 1.00 0.00 C ATOM 110 C VAL A 7 39.600 22.714 -19.410 1.00 0.00 C ATOM 111 O VAL A 7 40.062 22.353 -18.319 1.00 0.00 O ATOM 112 CB VAL A 7 37.766 24.406 -18.361 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.666 25.669 -18.531 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.280 24.888 -18.423 1.00 0.00 C ATOM 0 H VAL A 7 37.619 21.509 -18.128 1.00 0.00 H new ATOM 0 HA VAL A 7 37.810 23.649 -20.279 1.00 0.00 H new ATOM 0 HB VAL A 7 37.978 23.954 -17.392 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.356 26.435 -17.821 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.706 25.402 -18.345 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.566 26.053 -19.546 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.138 25.718 -17.731 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.046 25.215 -19.436 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.619 24.067 -18.145 1.00 0.00 H new HETATM 124 N DPR A 8 40.401 22.652 -20.554 1.00 0.00 N HETATM 125 CA DPR A 8 41.757 22.038 -20.552 1.00 0.00 C HETATM 126 CB DPR A 8 42.419 22.605 -21.817 1.00 0.00 C HETATM 127 CG DPR A 8 41.277 22.812 -22.798 1.00 0.00 C HETATM 128 CD DPR A 8 40.108 23.225 -21.902 1.00 0.00 C HETATM 129 C DPR A 8 41.685 20.482 -20.456 1.00 0.00 C HETATM 130 O DPR A 8 40.664 19.867 -20.795 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.513 23.583 -23.531 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.055 21.901 -23.354 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.164 22.844 -22.291 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.018 24.310 -21.854 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.934 23.542 -21.607 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.163 21.915 -22.216 1.00 0.00 H new HETATM 0 HA DPR A 8 42.360 22.285 -19.678 1.00 0.00 H new ATOM 138 N SER A 9 42.768 19.909 -19.915 1.00 0.00 N ATOM 139 CA SER A 9 42.780 18.495 -19.442 1.00 0.00 C ATOM 140 C SER A 9 42.222 18.367 -17.972 1.00 0.00 C ATOM 141 O SER A 9 42.845 17.725 -17.112 1.00 0.00 O ATOM 142 CB SER A 9 44.214 17.971 -19.647 1.00 0.00 C ATOM 143 OG SER A 9 44.275 16.607 -19.257 1.00 0.00 O ATOM 0 H SER A 9 43.656 20.395 -19.788 1.00 0.00 H new ATOM 0 HA SER A 9 42.101 17.866 -20.017 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.506 18.076 -20.692 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.917 18.561 -19.059 1.00 0.00 H new ATOM 0 HG SER A 9 43.819 16.492 -18.397 1.00 0.00 H new ATOM 149 N TYR A 10 41.023 18.963 -17.688 1.00 0.00 N ATOM 150 CA TYR A 10 40.389 18.970 -16.349 1.00 0.00 C ATOM 151 C TYR A 10 38.871 18.926 -16.654 1.00 0.00 C ATOM 152 O TYR A 10 38.254 19.937 -17.012 1.00 0.00 O ATOM 153 CB TYR A 10 40.813 20.199 -15.465 1.00 0.00 C ATOM 154 CG TYR A 10 41.626 19.836 -14.204 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.013 19.758 -14.255 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.978 19.547 -13.007 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.731 19.396 -13.133 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.702 19.185 -11.890 1.00 0.00 C ATOM 159 CZ TYR A 10 43.078 19.110 -11.952 1.00 0.00 C ATOM 160 OH TYR A 10 43.796 18.746 -10.843 1.00 0.00 O ATOM 0 H TYR A 10 40.473 19.453 -18.394 1.00 0.00 H new ATOM 0 HA TYR A 10 40.708 18.124 -15.740 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.402 20.883 -16.076 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.915 20.737 -15.160 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.531 19.981 -15.176 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.901 19.607 -12.952 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.808 19.336 -13.180 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.191 18.960 -10.966 1.00 0.00 H new ATOM 0 HH TYR A 10 43.183 18.581 -10.096 1.00 0.00 H new ATOM 170 N THR A 11 38.309 17.718 -16.471 1.00 0.00 N ATOM 171 CA THR A 11 36.851 17.432 -16.544 1.00 0.00 C ATOM 172 C THR A 11 36.309 17.703 -15.108 1.00 0.00 C ATOM 173 O THR A 11 36.496 16.853 -14.227 1.00 0.00 O ATOM 174 CB THR A 11 36.640 15.982 -17.093 1.00 0.00 C ATOM 175 OG1 THR A 11 37.417 15.771 -18.268 1.00 0.00 O ATOM 176 CG2 THR A 11 35.197 15.612 -17.480 1.00 0.00 C ATOM 0 H THR A 11 38.864 16.888 -16.263 1.00 0.00 H new ATOM 0 HA THR A 11 36.293 18.060 -17.238 1.00 0.00 H new ATOM 0 HB THR A 11 36.938 15.357 -16.251 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.273 14.859 -18.596 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.170 14.586 -17.847 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.552 15.702 -16.606 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.846 16.286 -18.261 1.00 0.00 H new ATOM 184 N PHE A 12 35.707 18.903 -14.875 1.00 0.00 N ATOM 185 CA PHE A 12 35.258 19.322 -13.513 1.00 0.00 C ATOM 186 C PHE A 12 33.847 18.714 -13.235 1.00 0.00 C ATOM 187 O PHE A 12 32.808 19.335 -13.508 1.00 0.00 O ATOM 188 CB PHE A 12 35.278 20.866 -13.359 1.00 0.00 C ATOM 189 CG PHE A 12 36.660 21.548 -13.268 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.327 21.635 -12.049 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.217 22.161 -14.384 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.516 22.328 -11.951 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.400 22.864 -14.275 1.00 0.00 C ATOM 194 CZ PHE A 12 39.052 22.944 -13.062 1.00 0.00 C ATOM 0 H PHE A 12 35.522 19.592 -15.604 1.00 0.00 H new ATOM 0 HA PHE A 12 35.953 18.939 -12.766 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.744 21.297 -14.206 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.715 21.123 -12.462 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.911 21.157 -11.174 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.722 22.087 -15.341 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.028 22.388 -11.002 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.817 23.353 -15.143 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.981 23.489 -12.983 1.00 0.00 H new ATOM 204 N ARG A 13 33.848 17.466 -12.719 1.00 0.00 N ATOM 205 CA ARG A 13 32.607 16.738 -12.331 1.00 0.00 C ATOM 206 C ARG A 13 32.463 16.899 -10.792 1.00 0.00 C ATOM 207 O ARG A 13 33.424 16.642 -10.052 1.00 0.00 O ATOM 208 CB ARG A 13 32.651 15.216 -12.658 1.00 0.00 C ATOM 209 CG ARG A 13 32.579 14.824 -14.153 1.00 0.00 C ATOM 210 CD ARG A 13 32.555 13.312 -14.408 1.00 0.00 C ATOM 211 NE ARG A 13 32.517 13.031 -15.864 1.00 0.00 N ATOM 212 CZ ARG A 13 32.654 11.813 -16.452 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.849 10.647 -15.820 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.588 11.775 -17.770 1.00 0.00 N ATOM 0 H ARG A 13 34.702 16.932 -12.558 1.00 0.00 H new ATOM 0 HA ARG A 13 31.773 17.156 -12.895 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.571 14.805 -12.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.823 14.732 -12.139 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.685 15.269 -14.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.436 15.255 -14.671 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.437 12.849 -13.965 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.685 12.869 -13.923 1.00 0.00 H new ATOM 0 HE ARG A 13 32.374 13.828 -16.484 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.907 10.622 -14.802 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.940 9.785 -16.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.440 12.635 -18.298 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.685 10.886 -18.260 1.00 0.00 H new ATOM 228 N GLY A 14 31.252 17.274 -10.346 1.00 0.00 N ATOM 229 CA GLY A 14 30.947 17.450 -8.907 1.00 0.00 C ATOM 230 C GLY A 14 29.438 17.743 -8.590 1.00 0.00 C ATOM 231 O GLY A 14 28.805 18.265 -9.516 1.00 0.00 O ATOM 0 H GLY A 14 30.461 17.463 -10.962 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.249 16.549 -8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.552 18.269 -8.518 1.00 0.00 H new ATOM 235 N PRO A 15 28.793 17.508 -7.381 1.00 0.00 N ATOM 236 CA PRO A 15 27.373 17.892 -7.152 1.00 0.00 C ATOM 237 C PRO A 15 27.194 19.389 -6.744 1.00 0.00 C ATOM 238 O PRO A 15 28.085 19.969 -6.110 1.00 0.00 O ATOM 239 CB PRO A 15 26.932 16.881 -6.080 1.00 0.00 C ATOM 240 CG PRO A 15 28.172 16.571 -5.244 1.00 0.00 C ATOM 241 CD PRO A 15 29.318 16.697 -6.244 1.00 0.00 C ATOM 0 HA PRO A 15 26.756 17.844 -8.050 1.00 0.00 H new ATOM 0 HB2 PRO A 15 26.138 17.295 -5.458 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.537 15.975 -6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 15 28.283 17.271 -4.416 1.00 0.00 H new ATOM 0 HG3 PRO A 15 28.125 15.571 -4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 15 30.181 17.181 -5.787 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.646 15.715 -6.585 1.00 0.00 H new ATOM 249 N GLY A 16 26.022 19.960 -7.099 1.00 0.00 N ATOM 250 CA GLY A 16 25.615 21.332 -6.709 1.00 0.00 C ATOM 251 C GLY A 16 26.204 22.381 -7.665 1.00 0.00 C ATOM 252 O GLY A 16 27.422 22.573 -7.639 1.00 0.00 O ATOM 0 H GLY A 16 25.325 19.480 -7.669 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.527 21.405 -6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.947 21.537 -5.691 1.00 0.00 H new ATOM 256 N CYS A 17 25.352 23.055 -8.468 1.00 0.00 N ATOM 257 CA CYS A 17 25.796 23.921 -9.598 1.00 0.00 C ATOM 258 C CYS A 17 26.618 25.196 -9.129 1.00 0.00 C ATOM 259 O CYS A 17 26.028 25.888 -8.289 1.00 0.00 O ATOM 260 CB CYS A 17 24.579 24.337 -10.436 1.00 0.00 C ATOM 261 SG CYS A 17 25.076 24.878 -12.076 1.00 0.00 S ATOM 0 H CYS A 17 24.339 23.019 -8.357 1.00 0.00 H new ATOM 0 HA CYS A 17 26.482 23.330 -10.205 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.888 23.498 -10.520 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.044 25.141 -9.931 1.00 0.00 H new ATOM 266 N PRO A 18 27.897 25.550 -9.538 1.00 0.00 N ATOM 267 CA PRO A 18 28.680 26.639 -8.880 1.00 0.00 C ATOM 268 C PRO A 18 28.365 28.041 -9.535 1.00 0.00 C ATOM 269 O PRO A 18 27.193 28.298 -9.835 1.00 0.00 O ATOM 270 CB PRO A 18 30.089 25.988 -8.929 1.00 0.00 C ATOM 271 CG PRO A 18 30.175 25.260 -10.268 1.00 0.00 C ATOM 272 CD PRO A 18 28.746 24.781 -10.491 1.00 0.00 C ATOM 0 HA PRO A 18 28.467 26.940 -7.854 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.870 26.744 -8.846 1.00 0.00 H new ATOM 0 HB3 PRO A 18 30.227 25.295 -8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.508 25.923 -11.067 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.878 24.428 -10.230 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.433 24.956 -11.520 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.662 23.709 -10.310 1.00 0.00 H new ATOM 280 N THR A 19 29.378 28.919 -9.757 1.00 0.00 N ATOM 281 CA THR A 19 29.273 30.170 -10.564 1.00 0.00 C ATOM 282 C THR A 19 29.271 29.811 -12.094 1.00 0.00 C ATOM 283 O THR A 19 29.749 28.737 -12.485 1.00 0.00 O ATOM 284 CB THR A 19 30.439 31.145 -10.192 1.00 0.00 C ATOM 285 OG1 THR A 19 31.697 30.484 -10.280 1.00 0.00 O ATOM 286 CG2 THR A 19 30.357 31.879 -8.837 1.00 0.00 C ATOM 0 H THR A 19 30.312 28.776 -9.373 1.00 0.00 H new ATOM 0 HA THR A 19 28.336 30.680 -10.340 1.00 0.00 H new ATOM 0 HB THR A 19 30.329 31.933 -10.937 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.413 31.111 -10.045 1.00 0.00 H new ATOM 0 HG21 THR A 19 31.231 32.518 -8.716 1.00 0.00 H new ATOM 0 HG22 THR A 19 29.454 32.489 -8.808 1.00 0.00 H new ATOM 0 HG23 THR A 19 30.327 31.148 -8.029 1.00 0.00 H new ATOM 294 N VAL A 20 28.651 30.674 -12.937 1.00 0.00 N ATOM 295 CA VAL A 20 28.569 30.484 -14.431 1.00 0.00 C ATOM 296 C VAL A 20 28.814 31.863 -15.110 1.00 0.00 C ATOM 297 O VAL A 20 27.932 32.549 -15.636 1.00 0.00 O ATOM 298 CB VAL A 20 27.332 29.651 -14.911 1.00 0.00 C ATOM 299 CG1 VAL A 20 25.908 30.194 -14.607 1.00 0.00 C ATOM 300 CG2 VAL A 20 27.390 29.115 -16.371 1.00 0.00 C ATOM 0 H VAL A 20 28.190 31.525 -12.614 1.00 0.00 H new ATOM 0 HA VAL A 20 29.365 29.822 -14.773 1.00 0.00 H new ATOM 0 HB VAL A 20 27.472 28.812 -14.229 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.163 29.504 -15.004 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.777 30.289 -13.529 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.783 31.171 -15.075 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.481 28.555 -16.589 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.475 29.953 -17.063 1.00 0.00 H new ATOM 0 HG23 VAL A 20 28.255 28.461 -16.485 1.00 0.00 H new ATOM 310 N LYS A 21 30.113 32.120 -15.076 1.00 0.00 N ATOM 311 CA LYS A 21 30.802 33.254 -15.746 1.00 0.00 C ATOM 312 C LYS A 21 30.974 33.011 -17.296 1.00 0.00 C ATOM 313 O LYS A 21 30.962 31.828 -17.667 1.00 0.00 O ATOM 314 CB LYS A 21 32.183 33.571 -15.079 1.00 0.00 C ATOM 315 CG LYS A 21 32.294 34.013 -13.588 1.00 0.00 C ATOM 316 CD LYS A 21 31.777 35.428 -13.249 1.00 0.00 C ATOM 317 CE LYS A 21 31.956 35.823 -11.776 1.00 0.00 C ATOM 318 NZ LYS A 21 31.431 37.178 -11.549 1.00 0.00 N ATOM 0 H LYS A 21 30.762 31.525 -14.560 1.00 0.00 H new ATOM 0 HA LYS A 21 30.159 34.125 -15.618 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.799 32.678 -15.190 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.649 34.355 -15.676 1.00 0.00 H new ATOM 0 HG2 LYS A 21 31.747 33.295 -12.977 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.341 33.952 -13.291 1.00 0.00 H new ATOM 0 HD2 LYS A 21 32.297 36.153 -13.875 1.00 0.00 H new ATOM 0 HD3 LYS A 21 30.719 35.488 -13.504 1.00 0.00 H new ATOM 0 HE2 LYS A 21 31.436 35.111 -11.135 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.011 35.784 -11.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 31.557 37.436 -10.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 31.945 37.855 -12.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 30.419 37.203 -11.788 1.00 0.00 H new ATOM 332 N PRO A 22 31.147 34.009 -18.249 1.00 0.00 N ATOM 333 CA PRO A 22 31.033 33.758 -19.715 1.00 0.00 C ATOM 334 C PRO A 22 32.248 32.973 -20.262 1.00 0.00 C ATOM 335 O PRO A 22 33.388 33.380 -20.020 1.00 0.00 O ATOM 336 CB PRO A 22 30.839 35.159 -20.324 1.00 0.00 C ATOM 337 CG PRO A 22 30.397 36.013 -19.131 1.00 0.00 C ATOM 338 CD PRO A 22 31.229 35.471 -17.992 1.00 0.00 C ATOM 0 HA PRO A 22 30.197 33.110 -19.980 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.762 35.535 -20.766 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.087 35.153 -21.113 1.00 0.00 H new ATOM 0 HG2 PRO A 22 30.589 37.072 -19.301 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.330 35.910 -18.935 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.255 35.837 -18.021 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.821 35.742 -17.018 1.00 0.00 H new HETATM 346 N DAL A 23 31.971 31.852 -20.971 1.00 0.00 N HETATM 347 CA DAL A 23 32.988 30.824 -21.358 1.00 0.00 C HETATM 348 CB DAL A 23 33.717 31.211 -22.671 1.00 0.00 C HETATM 349 C DAL A 23 32.320 29.407 -21.404 1.00 0.00 C HETATM 350 O DAL A 23 32.170 28.791 -22.471 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.990 31.298 -23.479 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.226 32.166 -22.537 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.448 30.442 -22.922 1.00 0.00 H new HETATM 0 HA DAL A 23 33.769 30.785 -20.599 1.00 0.00 H new ATOM 356 N ILE A 24 31.890 28.888 -20.218 1.00 0.00 N ATOM 357 CA ILE A 24 31.378 27.495 -20.020 1.00 0.00 C ATOM 358 C ILE A 24 29.969 27.383 -20.722 1.00 0.00 C ATOM 359 O ILE A 24 29.106 28.260 -20.603 1.00 0.00 O ATOM 360 CB ILE A 24 31.318 26.988 -18.504 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.523 27.378 -17.553 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.075 25.431 -18.417 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.211 27.385 -16.047 1.00 0.00 C ATOM 0 H ILE A 24 31.889 29.434 -19.356 1.00 0.00 H new ATOM 0 HA ILE A 24 32.105 26.825 -20.478 1.00 0.00 H new ATOM 0 HB ILE A 24 30.466 27.548 -18.118 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.343 26.682 -17.732 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.879 28.369 -17.836 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.041 25.126 -17.371 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.129 25.183 -18.899 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.887 24.907 -18.921 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.106 27.665 -15.491 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.417 28.104 -15.843 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.888 26.391 -15.738 1.00 0.00 H new ATOM 375 N SER A 25 29.824 26.231 -21.387 1.00 0.00 N ATOM 376 CA SER A 25 28.529 25.693 -21.857 1.00 0.00 C ATOM 377 C SER A 25 28.164 24.620 -20.778 1.00 0.00 C ATOM 378 O SER A 25 28.467 23.428 -20.927 1.00 0.00 O ATOM 379 CB SER A 25 28.805 25.172 -23.276 1.00 0.00 C ATOM 380 OG SER A 25 27.617 24.626 -23.831 1.00 0.00 O ATOM 0 H SER A 25 30.615 25.631 -21.621 1.00 0.00 H new ATOM 0 HA SER A 25 27.682 26.374 -21.943 1.00 0.00 H new ATOM 0 HB2 SER A 25 29.171 25.983 -23.905 1.00 0.00 H new ATOM 0 HB3 SER A 25 29.586 24.412 -23.248 1.00 0.00 H new ATOM 0 HG SER A 25 27.800 24.297 -24.736 1.00 0.00 H new ATOM 386 N LEU A 26 27.575 25.098 -19.649 1.00 0.00 N ATOM 387 CA LEU A 26 27.426 24.311 -18.390 1.00 0.00 C ATOM 388 C LEU A 26 26.152 23.434 -18.429 1.00 0.00 C ATOM 389 O LEU A 26 25.137 23.828 -19.018 1.00 0.00 O ATOM 390 CB LEU A 26 27.500 25.304 -17.180 1.00 0.00 C ATOM 391 CG LEU A 26 27.729 24.798 -15.701 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.106 24.134 -15.429 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.543 25.962 -14.690 1.00 0.00 C ATOM 0 H LEU A 26 27.189 26.040 -19.584 1.00 0.00 H new ATOM 0 HA LEU A 26 28.240 23.596 -18.274 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.301 26.010 -17.400 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.568 25.870 -17.179 1.00 0.00 H new ATOM 0 HG LEU A 26 26.976 24.021 -15.568 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.160 23.823 -14.386 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.224 23.263 -16.074 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.902 24.849 -15.636 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.705 25.593 -13.677 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.262 26.752 -14.908 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.531 26.359 -14.774 1.00 0.00 H new ATOM 405 N ARG A 27 26.261 22.215 -17.857 1.00 0.00 N ATOM 406 CA ARG A 27 25.195 21.158 -17.948 1.00 0.00 C ATOM 407 C ARG A 27 24.878 20.538 -16.543 1.00 0.00 C ATOM 408 O ARG A 27 24.833 19.315 -16.347 1.00 0.00 O ATOM 409 CB ARG A 27 25.561 20.102 -19.045 1.00 0.00 C ATOM 410 CG ARG A 27 25.366 20.533 -20.524 1.00 0.00 C ATOM 411 CD ARG A 27 25.730 19.486 -21.596 1.00 0.00 C ATOM 412 NE ARG A 27 27.196 19.375 -21.848 1.00 0.00 N ATOM 413 CZ ARG A 27 27.820 18.386 -22.539 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.229 17.331 -23.118 1.00 0.00 N ATOM 415 NH2 ARG A 27 29.133 18.472 -22.650 1.00 0.00 N ATOM 0 H ARG A 27 27.078 21.924 -17.320 1.00 0.00 H new ATOM 0 HA ARG A 27 24.262 21.620 -18.271 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.605 19.818 -18.909 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.962 19.208 -18.870 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.323 20.816 -20.663 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.965 21.426 -20.702 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.348 18.513 -21.286 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.228 19.743 -22.529 1.00 0.00 H new ATOM 0 HE ARG A 27 27.787 20.113 -21.465 1.00 0.00 H new ATOM 0 HH11 ARG A 27 26.217 17.218 -23.060 1.00 0.00 H new ATOM 0 HH12 ARG A 27 27.792 16.641 -23.616 1.00 0.00 H new ATOM 0 HH21 ARG A 27 29.630 19.255 -22.227 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.650 17.755 -23.159 1.00 0.00 H new ATOM 429 N CYS A 28 24.495 21.442 -15.617 1.00 0.00 N ATOM 430 CA CYS A 28 24.034 21.127 -14.246 1.00 0.00 C ATOM 431 C CYS A 28 22.816 20.156 -14.081 1.00 0.00 C ATOM 432 O CYS A 28 22.912 19.286 -13.209 1.00 0.00 O ATOM 433 CB CYS A 28 23.827 22.453 -13.487 1.00 0.00 C ATOM 434 SG CYS A 28 25.415 23.239 -13.166 1.00 0.00 S ATOM 0 H CYS A 28 24.498 22.444 -15.808 1.00 0.00 H new ATOM 0 HA CYS A 28 24.831 20.525 -13.810 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.194 23.120 -14.072 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.309 22.265 -12.547 1.00 0.00 H new ATOM 439 N GLU A 29 21.721 20.294 -14.876 1.00 0.00 N ATOM 440 CA GLU A 29 20.518 19.424 -14.796 1.00 0.00 C ATOM 441 C GLU A 29 20.679 18.364 -15.901 1.00 0.00 C ATOM 442 O GLU A 29 20.782 17.166 -15.561 1.00 0.00 O ATOM 443 CB GLU A 29 19.246 20.310 -14.927 1.00 0.00 C ATOM 444 CG GLU A 29 17.902 19.651 -14.550 1.00 0.00 C ATOM 445 CD GLU A 29 16.727 20.597 -14.758 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.076 20.652 -15.800 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.491 21.370 -13.651 1.00 0.00 O ATOM 448 OXT GLU A 29 20.701 18.722 -17.100 1.00 0.00 O ATOM 0 H GLU A 29 21.649 21.016 -15.593 1.00 0.00 H new ATOM 0 HA GLU A 29 20.411 18.905 -13.843 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.380 21.193 -14.301 1.00 0.00 H new ATOM 0 HB3 GLU A 29 19.178 20.657 -15.958 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.756 18.754 -15.152 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.933 19.334 -13.507 1.00 0.00 H new TER 456 GLU A 29