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= -0.196 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00926 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 20.901 17.595 -9.453 1.00 0.00 N ATOM 2 CA SER A 1 21.914 18.334 -10.230 1.00 0.00 C ATOM 3 C SER A 1 23.246 17.554 -10.207 1.00 0.00 C ATOM 4 O SER A 1 23.729 17.188 -9.129 1.00 0.00 O ATOM 5 CB SER A 1 22.106 19.730 -9.629 1.00 0.00 C ATOM 6 OG SER A 1 20.900 20.478 -9.714 1.00 0.00 O ATOM 0 H1 SER A 1 20.003 18.119 -9.467 1.00 0.00 H new ATOM 0 H2 SER A 1 20.760 16.654 -9.873 1.00 0.00 H new ATOM 0 H3 SER A 1 21.225 17.491 -8.470 1.00 0.00 H new ATOM 0 HA SER A 1 21.581 18.439 -11.262 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.415 19.645 -8.587 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.904 20.253 -10.157 1.00 0.00 H new ATOM 0 HG SER A 1 21.038 21.367 -9.325 1.00 0.00 H new ATOM 14 N LYS A 2 23.821 17.321 -11.408 1.00 0.00 N ATOM 15 CA LYS A 2 25.134 16.634 -11.596 1.00 0.00 C ATOM 16 C LYS A 2 25.860 17.363 -12.764 1.00 0.00 C ATOM 17 O LYS A 2 25.644 17.021 -13.934 1.00 0.00 O ATOM 18 CB LYS A 2 25.039 15.075 -11.722 1.00 0.00 C ATOM 19 CG LYS A 2 24.252 14.420 -12.896 1.00 0.00 C ATOM 20 CD LYS A 2 24.249 12.876 -12.867 1.00 0.00 C ATOM 21 CE LYS A 2 23.467 12.242 -14.028 1.00 0.00 C ATOM 22 NZ LYS A 2 23.509 10.774 -13.933 1.00 0.00 N ATOM 0 H LYS A 2 23.388 17.604 -12.287 1.00 0.00 H new ATOM 0 HA LYS A 2 25.740 16.719 -10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 2 26.059 14.694 -11.767 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.601 14.704 -10.795 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.222 14.775 -12.872 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.683 14.754 -13.840 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.278 12.518 -12.895 1.00 0.00 H new ATOM 0 HD3 LYS A 2 23.820 12.539 -11.923 1.00 0.00 H new ATOM 0 HE2 LYS A 2 22.432 12.585 -14.008 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.891 12.564 -14.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.976 10.360 -14.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.497 10.452 -13.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.083 10.472 -13.033 1.00 0.00 H new ATOM 36 N TYR A 3 26.681 18.381 -12.420 1.00 0.00 N ATOM 37 CA TYR A 3 27.408 19.231 -13.402 1.00 0.00 C ATOM 38 C TYR A 3 28.747 18.567 -13.856 1.00 0.00 C ATOM 39 O TYR A 3 29.424 17.940 -13.034 1.00 0.00 O ATOM 40 CB TYR A 3 27.569 20.666 -12.815 1.00 0.00 C ATOM 41 CG TYR A 3 28.590 20.933 -11.689 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.944 21.043 -11.983 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.166 21.152 -10.389 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.847 21.367 -10.997 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.075 21.457 -9.403 1.00 0.00 C ATOM 46 CZ TYR A 3 30.417 21.573 -9.703 1.00 0.00 C ATOM 47 OH TYR A 3 31.315 21.909 -8.724 1.00 0.00 O ATOM 0 H TYR A 3 26.862 18.641 -11.450 1.00 0.00 H new ATOM 0 HA TYR A 3 26.827 19.324 -14.320 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.821 21.328 -13.644 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.591 20.976 -12.445 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.289 20.873 -12.992 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.115 21.083 -10.148 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.896 21.460 -11.237 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.737 21.607 -8.388 1.00 0.00 H new ATOM 0 HH TYR A 3 30.844 22.018 -7.872 1.00 0.00 H new ATOM 57 N GLU A 4 29.121 18.768 -15.138 1.00 0.00 N ATOM 58 CA GLU A 4 30.453 18.409 -15.702 1.00 0.00 C ATOM 59 C GLU A 4 30.864 19.671 -16.514 1.00 0.00 C ATOM 60 O GLU A 4 30.192 19.985 -17.506 1.00 0.00 O ATOM 61 CB GLU A 4 30.315 17.099 -16.536 1.00 0.00 C ATOM 62 CG GLU A 4 31.575 16.530 -17.230 1.00 0.00 C ATOM 63 CD GLU A 4 31.270 15.290 -18.067 1.00 0.00 C ATOM 64 OE1 GLU A 4 31.342 15.274 -19.294 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.911 14.212 -17.298 1.00 0.00 O ATOM 0 H GLU A 4 28.499 19.191 -15.827 1.00 0.00 H new ATOM 0 HA GLU A 4 31.228 18.181 -14.970 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.922 16.326 -15.876 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.563 17.273 -17.305 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.012 17.297 -17.869 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.321 16.281 -16.475 1.00 0.00 H new ATOM 73 N TYR A 5 31.968 20.346 -16.108 1.00 0.00 N ATOM 74 CA TYR A 5 32.543 21.485 -16.885 1.00 0.00 C ATOM 75 C TYR A 5 34.049 21.281 -17.160 1.00 0.00 C ATOM 76 O TYR A 5 34.857 21.376 -16.231 1.00 0.00 O ATOM 77 CB TYR A 5 32.213 22.853 -16.262 1.00 0.00 C ATOM 78 CG TYR A 5 32.826 23.316 -14.921 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.076 23.928 -14.903 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.093 23.259 -13.741 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.586 24.447 -13.730 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.607 23.786 -12.572 1.00 0.00 C ATOM 83 CZ TYR A 5 33.853 24.375 -12.564 1.00 0.00 C ATOM 84 OH TYR A 5 34.356 24.901 -11.404 1.00 0.00 O ATOM 0 H TYR A 5 32.479 20.127 -15.253 1.00 0.00 H new ATOM 0 HA TYR A 5 32.053 21.492 -17.859 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.476 23.607 -17.004 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.130 22.889 -16.141 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.652 23.997 -15.814 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.115 22.800 -13.738 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.561 24.911 -13.725 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.030 23.736 -11.660 1.00 0.00 H new ATOM 0 HH TYR A 5 33.712 24.767 -10.678 1.00 0.00 H new ATOM 94 N THR A 6 34.395 21.018 -18.440 1.00 0.00 N ATOM 95 CA THR A 6 35.766 20.655 -18.873 1.00 0.00 C ATOM 96 C THR A 6 36.420 21.968 -19.385 1.00 0.00 C ATOM 97 O THR A 6 36.188 22.384 -20.528 1.00 0.00 O ATOM 98 CB THR A 6 35.668 19.499 -19.922 1.00 0.00 C ATOM 99 OG1 THR A 6 34.739 18.498 -19.513 1.00 0.00 O ATOM 100 CG2 THR A 6 36.978 18.750 -20.205 1.00 0.00 C ATOM 0 H THR A 6 33.726 21.052 -19.209 1.00 0.00 H new ATOM 0 HA THR A 6 36.401 20.262 -18.079 1.00 0.00 H new ATOM 0 HB THR A 6 35.359 20.026 -20.825 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.700 17.791 -20.191 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.799 17.970 -20.945 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.722 19.449 -20.587 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.345 18.298 -19.284 1.00 0.00 H new ATOM 108 N VAL A 7 37.214 22.602 -18.497 1.00 0.00 N ATOM 109 CA VAL A 7 37.953 23.872 -18.806 1.00 0.00 C ATOM 110 C VAL A 7 39.442 23.396 -19.038 1.00 0.00 C ATOM 111 O VAL A 7 39.999 23.002 -18.004 1.00 0.00 O ATOM 112 CB VAL A 7 37.683 25.016 -17.739 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.638 26.249 -17.791 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.219 25.565 -17.760 1.00 0.00 C ATOM 0 H VAL A 7 37.369 22.261 -17.548 1.00 0.00 H new ATOM 0 HA VAL A 7 37.611 24.393 -19.700 1.00 0.00 H new ATOM 0 HB VAL A 7 37.881 24.475 -16.814 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.355 26.961 -17.016 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.664 25.921 -17.626 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.563 26.727 -18.768 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.111 26.343 -17.004 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.001 25.982 -18.743 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.523 24.754 -17.547 1.00 0.00 H new HETATM 124 N DPR A 8 40.135 23.367 -20.252 1.00 0.00 N HETATM 125 CA DPR A 8 41.479 22.743 -20.394 1.00 0.00 C HETATM 126 CB DPR A 8 42.021 23.331 -21.707 1.00 0.00 C HETATM 127 CG DPR A 8 40.792 23.573 -22.566 1.00 0.00 C HETATM 128 CD DPR A 8 39.723 23.979 -21.550 1.00 0.00 C HETATM 129 C DPR A 8 41.400 21.186 -20.324 1.00 0.00 C HETATM 130 O DPR A 8 40.344 20.587 -20.572 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.965 24.358 -23.303 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.504 22.677 -23.116 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.739 23.622 -21.855 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.656 25.064 -21.466 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.567 24.258 -21.529 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.712 22.642 -22.192 1.00 0.00 H new HETATM 0 HA DPR A 8 42.166 22.967 -19.578 1.00 0.00 H new ATOM 138 N SER A 9 42.524 20.592 -19.906 1.00 0.00 N ATOM 139 CA SER A 9 42.569 19.169 -19.467 1.00 0.00 C ATOM 140 C SER A 9 42.169 19.018 -17.949 1.00 0.00 C ATOM 141 O SER A 9 42.870 18.345 -17.178 1.00 0.00 O ATOM 142 CB SER A 9 43.967 18.625 -19.826 1.00 0.00 C ATOM 143 OG SER A 9 44.168 18.626 -21.233 1.00 0.00 O ATOM 0 H SER A 9 43.425 21.067 -19.858 1.00 0.00 H new ATOM 0 HA SER A 9 41.826 18.564 -19.986 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.733 19.234 -19.345 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.077 17.612 -19.440 1.00 0.00 H new ATOM 0 HG SER A 9 45.062 18.279 -21.436 1.00 0.00 H new ATOM 149 N TYR A 10 41.019 19.626 -17.515 1.00 0.00 N ATOM 150 CA TYR A 10 40.556 19.609 -16.103 1.00 0.00 C ATOM 151 C TYR A 10 39.010 19.539 -16.198 1.00 0.00 C ATOM 152 O TYR A 10 38.332 20.548 -16.431 1.00 0.00 O ATOM 153 CB TYR A 10 41.085 20.833 -15.273 1.00 0.00 C ATOM 154 CG TYR A 10 41.724 20.463 -13.916 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.948 20.375 -12.766 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.085 20.182 -13.833 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.523 20.013 -11.564 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.652 19.821 -12.628 1.00 0.00 C ATOM 159 CZ TYR A 10 42.872 19.737 -11.493 1.00 0.00 C ATOM 160 OH TYR A 10 43.437 19.374 -10.299 1.00 0.00 O ATOM 0 H TYR A 10 40.395 20.138 -18.139 1.00 0.00 H new ATOM 0 HA TYR A 10 40.954 18.757 -15.551 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.821 21.370 -15.872 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.257 21.519 -15.095 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.891 20.591 -12.813 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.701 20.247 -14.718 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.913 19.946 -10.675 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.708 19.604 -12.573 1.00 0.00 H new ATOM 0 HH TYR A 10 44.396 19.214 -10.426 1.00 0.00 H new ATOM 170 N THR A 11 38.502 18.306 -16.027 1.00 0.00 N ATOM 171 CA THR A 11 37.059 17.953 -16.124 1.00 0.00 C ATOM 172 C THR A 11 36.475 18.161 -14.696 1.00 0.00 C ATOM 173 O THR A 11 36.769 17.345 -13.813 1.00 0.00 O ATOM 174 CB THR A 11 36.927 16.502 -16.696 1.00 0.00 C ATOM 175 OG1 THR A 11 37.741 16.338 -17.855 1.00 0.00 O ATOM 176 CG2 THR A 11 35.513 16.067 -17.124 1.00 0.00 C ATOM 0 H THR A 11 39.091 17.502 -15.812 1.00 0.00 H new ATOM 0 HA THR A 11 36.489 18.575 -16.814 1.00 0.00 H new ATOM 0 HB THR A 11 37.233 15.885 -15.851 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.645 15.424 -18.195 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.546 15.046 -17.503 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.842 16.114 -16.266 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.149 16.733 -17.906 1.00 0.00 H new ATOM 184 N PHE A 12 35.707 19.263 -14.475 1.00 0.00 N ATOM 185 CA PHE A 12 35.183 19.604 -13.119 1.00 0.00 C ATOM 186 C PHE A 12 33.781 18.948 -12.978 1.00 0.00 C ATOM 187 O PHE A 12 32.762 19.510 -13.408 1.00 0.00 O ATOM 188 CB PHE A 12 35.148 21.134 -12.891 1.00 0.00 C ATOM 189 CG PHE A 12 36.516 21.830 -12.739 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.097 21.976 -11.485 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.175 22.337 -13.853 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.304 22.632 -11.348 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.380 22.993 -13.708 1.00 0.00 C ATOM 194 CZ PHE A 12 38.945 23.142 -12.457 1.00 0.00 C ATOM 0 H PHE A 12 35.439 19.923 -15.205 1.00 0.00 H new ATOM 0 HA PHE A 12 35.845 19.214 -12.346 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.621 21.593 -13.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.560 21.334 -11.995 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.602 21.574 -10.613 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.742 22.217 -14.835 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.747 22.746 -10.370 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.883 23.392 -14.576 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.888 23.657 -12.347 1.00 0.00 H new ATOM 204 N ARG A 13 33.770 17.726 -12.406 1.00 0.00 N ATOM 205 CA ARG A 13 32.527 16.939 -12.173 1.00 0.00 C ATOM 206 C ARG A 13 32.169 17.089 -10.670 1.00 0.00 C ATOM 207 O ARG A 13 33.027 16.863 -9.805 1.00 0.00 O ATOM 208 CB ARG A 13 32.684 15.424 -12.497 1.00 0.00 C ATOM 209 CG ARG A 13 32.815 15.053 -13.993 1.00 0.00 C ATOM 210 CD ARG A 13 32.924 13.550 -14.276 1.00 0.00 C ATOM 211 NE ARG A 13 33.178 13.304 -15.718 1.00 0.00 N ATOM 212 CZ ARG A 13 33.390 12.097 -16.304 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.408 10.908 -15.683 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.599 12.093 -17.607 1.00 0.00 N ATOM 0 H ARG A 13 34.617 17.252 -12.091 1.00 0.00 H new ATOM 0 HA ARG A 13 31.752 17.322 -12.837 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.565 15.052 -11.974 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.823 14.896 -12.088 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.951 15.447 -14.528 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.696 15.550 -14.400 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.730 13.121 -13.681 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.004 13.050 -13.973 1.00 0.00 H new ATOM 0 HE ARG A 13 33.195 14.121 -16.328 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.253 10.856 -14.676 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.577 10.056 -16.218 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.596 12.971 -18.127 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.763 11.212 -18.094 1.00 0.00 H new ATOM 228 N GLY A 14 30.896 17.423 -10.403 1.00 0.00 N ATOM 229 CA GLY A 14 30.370 17.572 -9.027 1.00 0.00 C ATOM 230 C GLY A 14 28.837 17.912 -8.947 1.00 0.00 C ATOM 231 O GLY A 14 28.328 18.285 -10.012 1.00 0.00 O ATOM 0 H GLY A 14 30.201 17.598 -11.129 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.553 16.647 -8.480 1.00 0.00 H new ATOM 0 HA3 GLY A 14 30.930 18.358 -8.521 1.00 0.00 H new ATOM 235 N PRO A 15 28.042 17.861 -7.807 1.00 0.00 N ATOM 236 CA PRO A 15 26.604 18.246 -7.827 1.00 0.00 C ATOM 237 C PRO A 15 26.364 19.773 -7.631 1.00 0.00 C ATOM 238 O PRO A 15 27.104 20.423 -6.883 1.00 0.00 O ATOM 239 CB PRO A 15 26.016 17.371 -6.711 1.00 0.00 C ATOM 240 CG PRO A 15 27.125 17.196 -5.675 1.00 0.00 C ATOM 241 CD PRO A 15 28.406 17.226 -6.505 1.00 0.00 C ATOM 0 HA PRO A 15 26.126 18.077 -8.792 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.140 17.844 -6.267 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.694 16.406 -7.102 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.110 17.995 -4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.021 16.256 -5.133 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.185 17.795 -5.998 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.795 16.219 -6.658 1.00 0.00 H new ATOM 249 N GLY A 16 25.306 20.292 -8.292 1.00 0.00 N ATOM 250 CA GLY A 16 24.796 21.678 -8.106 1.00 0.00 C ATOM 251 C GLY A 16 25.783 22.786 -8.523 1.00 0.00 C ATOM 252 O GLY A 16 26.761 22.975 -7.793 1.00 0.00 O ATOM 0 H GLY A 16 24.773 19.758 -8.978 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.877 21.793 -8.681 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.536 21.818 -7.057 1.00 0.00 H new ATOM 256 N CYS A 17 25.541 23.482 -9.660 1.00 0.00 N ATOM 257 CA CYS A 17 26.529 24.413 -10.278 1.00 0.00 C ATOM 258 C CYS A 17 26.926 25.638 -9.331 1.00 0.00 C ATOM 259 O CYS A 17 26.011 26.446 -9.116 1.00 0.00 O ATOM 260 CB CYS A 17 26.022 24.925 -11.636 1.00 0.00 C ATOM 261 SG CYS A 17 26.192 23.641 -12.871 1.00 0.00 S ATOM 0 H CYS A 17 24.663 23.418 -10.175 1.00 0.00 H new ATOM 0 HA CYS A 17 27.439 23.832 -10.429 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.978 25.227 -11.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.587 25.808 -11.936 1.00 0.00 H new ATOM 266 N PRO A 18 28.170 25.856 -8.756 1.00 0.00 N ATOM 267 CA PRO A 18 28.489 27.048 -7.921 1.00 0.00 C ATOM 268 C PRO A 18 28.824 28.323 -8.770 1.00 0.00 C ATOM 269 O PRO A 18 28.038 29.274 -8.718 1.00 0.00 O ATOM 270 CB PRO A 18 29.537 26.485 -6.933 1.00 0.00 C ATOM 271 CG PRO A 18 30.331 25.461 -7.744 1.00 0.00 C ATOM 272 CD PRO A 18 29.301 24.895 -8.720 1.00 0.00 C ATOM 0 HA PRO A 18 27.662 27.477 -7.355 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.184 27.275 -6.551 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.058 26.021 -6.071 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.166 25.926 -8.268 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.749 24.682 -7.106 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.735 24.772 -9.712 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.962 23.911 -8.396 1.00 0.00 H new ATOM 280 N THR A 19 29.936 28.316 -9.545 1.00 0.00 N ATOM 281 CA THR A 19 30.284 29.360 -10.553 1.00 0.00 C ATOM 282 C THR A 19 29.584 29.068 -11.924 1.00 0.00 C ATOM 283 O THR A 19 29.120 27.950 -12.183 1.00 0.00 O ATOM 284 CB THR A 19 31.831 29.611 -10.615 1.00 0.00 C ATOM 285 OG1 THR A 19 32.039 30.700 -11.503 1.00 0.00 O ATOM 286 CG2 THR A 19 32.801 28.489 -11.062 1.00 0.00 C ATOM 0 H THR A 19 30.632 27.573 -9.490 1.00 0.00 H new ATOM 0 HA THR A 19 29.878 30.321 -10.236 1.00 0.00 H new ATOM 0 HB THR A 19 32.088 29.752 -9.565 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.998 30.890 -11.568 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.825 28.862 -11.037 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.708 27.638 -10.387 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.553 28.177 -12.076 1.00 0.00 H new ATOM 294 N VAL A 20 29.463 30.126 -12.756 1.00 0.00 N ATOM 295 CA VAL A 20 29.037 30.028 -14.187 1.00 0.00 C ATOM 296 C VAL A 20 29.715 31.322 -14.780 1.00 0.00 C ATOM 297 O VAL A 20 29.152 32.423 -14.830 1.00 0.00 O ATOM 298 CB VAL A 20 27.500 29.943 -14.514 1.00 0.00 C ATOM 299 CG1 VAL A 20 27.152 29.692 -16.016 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.619 28.990 -13.653 1.00 0.00 C ATOM 0 H VAL A 20 29.657 31.083 -12.460 1.00 0.00 H new ATOM 0 HA VAL A 20 29.338 29.072 -14.615 1.00 0.00 H new ATOM 0 HB VAL A 20 27.233 30.961 -14.229 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.070 29.650 -16.137 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.553 30.503 -16.623 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.590 28.747 -16.338 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.586 29.040 -13.997 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.985 27.968 -13.751 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.669 29.294 -12.607 1.00 0.00 H new ATOM 310 N LYS A 21 30.909 31.049 -15.267 1.00 0.00 N ATOM 311 CA LYS A 21 31.861 32.026 -15.871 1.00 0.00 C ATOM 312 C LYS A 21 31.432 32.460 -17.330 1.00 0.00 C ATOM 313 O LYS A 21 30.690 31.669 -17.929 1.00 0.00 O ATOM 314 CB LYS A 21 33.314 31.473 -15.840 1.00 0.00 C ATOM 315 CG LYS A 21 34.027 31.487 -14.457 1.00 0.00 C ATOM 316 CD LYS A 21 35.397 30.788 -14.461 1.00 0.00 C ATOM 317 CE LYS A 21 36.119 30.827 -13.106 1.00 0.00 C ATOM 318 NZ LYS A 21 37.412 30.132 -13.200 1.00 0.00 N ATOM 0 H LYS A 21 31.282 30.100 -15.263 1.00 0.00 H new ATOM 0 HA LYS A 21 31.830 32.929 -15.261 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.297 30.446 -16.206 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.915 32.052 -16.541 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.157 32.520 -14.136 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.384 31.003 -13.722 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.263 29.749 -14.760 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.031 31.257 -15.213 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.275 31.861 -12.798 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.500 30.357 -12.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.892 30.165 -12.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.254 29.141 -13.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 38.006 30.598 -13.915 1.00 0.00 H new ATOM 332 N PRO A 22 31.831 33.630 -17.967 1.00 0.00 N ATOM 333 CA PRO A 22 31.189 34.127 -19.216 1.00 0.00 C ATOM 334 C PRO A 22 31.664 33.355 -20.480 1.00 0.00 C ATOM 335 O PRO A 22 32.631 33.741 -21.150 1.00 0.00 O ATOM 336 CB PRO A 22 31.453 35.648 -19.200 1.00 0.00 C ATOM 337 CG PRO A 22 31.905 35.936 -17.769 1.00 0.00 C ATOM 338 CD PRO A 22 32.696 34.699 -17.401 1.00 0.00 C ATOM 0 HA PRO A 22 30.115 33.943 -19.259 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.219 35.927 -19.923 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.555 36.211 -19.455 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.517 36.836 -17.713 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.057 36.085 -17.101 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.692 34.700 -17.843 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.825 34.598 -16.323 1.00 0.00 H new HETATM 346 N DAL A 23 30.948 32.243 -20.763 1.00 0.00 N HETATM 347 CA DAL A 23 31.145 31.397 -21.979 1.00 0.00 C HETATM 348 CB DAL A 23 29.985 31.675 -22.950 1.00 0.00 C HETATM 349 C DAL A 23 31.273 29.861 -21.794 1.00 0.00 C HETATM 350 O DAL A 23 31.845 29.247 -22.701 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.040 31.425 -22.469 1.00 0.00 H new HETATM 0 HB2 DAL A 23 29.985 32.730 -23.224 1.00 0.00 H new HETATM 0 HB1 DAL A 23 30.108 31.068 -23.847 1.00 0.00 H new HETATM 0 HA DAL A 23 32.127 31.693 -22.348 1.00 0.00 H new ATOM 356 N ILE A 24 30.732 29.232 -20.717 1.00 0.00 N ATOM 357 CA ILE A 24 30.674 27.752 -20.542 1.00 0.00 C ATOM 358 C ILE A 24 29.234 27.359 -21.034 1.00 0.00 C ATOM 359 O ILE A 24 28.228 28.008 -20.715 1.00 0.00 O ATOM 360 CB ILE A 24 30.991 27.164 -19.093 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.089 27.897 -18.221 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.320 25.625 -19.195 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.914 27.747 -16.703 1.00 0.00 C ATOM 0 H ILE A 24 30.319 29.742 -19.936 1.00 0.00 H new ATOM 0 HA ILE A 24 31.487 27.304 -21.114 1.00 0.00 H new ATOM 0 HB ILE A 24 30.070 27.352 -18.541 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.070 27.512 -18.499 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.081 28.958 -18.470 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.535 25.232 -18.201 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.464 25.097 -19.616 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.188 25.480 -19.838 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.713 28.283 -16.190 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.950 28.160 -16.405 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.954 26.691 -16.435 1.00 0.00 H new ATOM 375 N SER A 25 29.208 26.217 -21.734 1.00 0.00 N ATOM 376 CA SER A 25 27.975 25.483 -22.079 1.00 0.00 C ATOM 377 C SER A 25 27.817 24.372 -20.995 1.00 0.00 C ATOM 378 O SER A 25 28.325 23.252 -21.153 1.00 0.00 O ATOM 379 CB SER A 25 28.191 24.996 -23.522 1.00 0.00 C ATOM 380 OG SER A 25 27.052 24.270 -23.962 1.00 0.00 O ATOM 0 H SER A 25 30.054 25.767 -22.084 1.00 0.00 H new ATOM 0 HA SER A 25 27.043 26.049 -22.069 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.367 25.847 -24.180 1.00 0.00 H new ATOM 0 HB3 SER A 25 29.078 24.364 -23.573 1.00 0.00 H new ATOM 0 HG SER A 25 27.195 23.964 -24.882 1.00 0.00 H new ATOM 386 N LEU A 26 27.165 24.730 -19.854 1.00 0.00 N ATOM 387 CA LEU A 26 27.108 23.880 -18.621 1.00 0.00 C ATOM 388 C LEU A 26 26.131 22.666 -18.800 1.00 0.00 C ATOM 389 O LEU A 26 25.165 22.760 -19.570 1.00 0.00 O ATOM 390 CB LEU A 26 26.794 24.737 -17.309 1.00 0.00 C ATOM 391 CG LEU A 26 27.780 24.815 -16.071 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.265 23.470 -15.484 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.951 25.796 -16.275 1.00 0.00 C ATOM 0 H LEU A 26 26.664 25.613 -19.759 1.00 0.00 H new ATOM 0 HA LEU A 26 28.103 23.460 -18.473 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.633 25.763 -17.641 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.842 24.374 -16.923 1.00 0.00 H new ATOM 0 HG LEU A 26 27.128 25.224 -15.299 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.933 23.659 -14.644 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.407 22.892 -15.142 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.798 22.909 -16.252 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.584 25.797 -15.388 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.539 25.487 -17.139 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.560 26.800 -16.443 1.00 0.00 H new ATOM 405 N ARG A 27 26.406 21.548 -18.088 1.00 0.00 N ATOM 406 CA ARG A 27 25.454 20.389 -17.978 1.00 0.00 C ATOM 407 C ARG A 27 24.947 20.223 -16.501 1.00 0.00 C ATOM 408 O ARG A 27 24.955 19.132 -15.913 1.00 0.00 O ATOM 409 CB ARG A 27 26.092 19.102 -18.594 1.00 0.00 C ATOM 410 CG ARG A 27 26.127 19.009 -20.144 1.00 0.00 C ATOM 411 CD ARG A 27 26.776 17.743 -20.740 1.00 0.00 C ATOM 412 NE ARG A 27 25.889 16.540 -20.706 1.00 0.00 N ATOM 413 CZ ARG A 27 25.062 16.109 -21.696 1.00 0.00 C ATOM 414 NH1 ARG A 27 24.894 16.691 -22.891 1.00 0.00 N ATOM 415 NH2 ARG A 27 24.361 15.016 -21.457 1.00 0.00 N ATOM 0 H ARG A 27 27.278 21.413 -17.576 1.00 0.00 H new ATOM 0 HA ARG A 27 24.559 20.586 -18.568 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.115 19.021 -18.226 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.547 18.238 -18.214 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.104 19.075 -20.514 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.661 19.879 -20.527 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.062 17.944 -21.773 1.00 0.00 H new ATOM 0 HD3 ARG A 27 27.693 17.523 -20.193 1.00 0.00 H new ATOM 0 HE ARG A 27 25.906 15.984 -19.851 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.414 17.537 -23.124 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.247 16.288 -23.568 1.00 0.00 H new ATOM 0 HH21 ARG A 27 24.454 14.536 -20.562 1.00 0.00 H new ATOM 0 HH22 ARG A 27 23.726 14.652 -22.167 1.00 0.00 H new ATOM 429 N CYS A 28 24.385 21.334 -15.974 1.00 0.00 N ATOM 430 CA CYS A 28 23.930 21.483 -14.569 1.00 0.00 C ATOM 431 C CYS A 28 22.820 20.509 -14.054 1.00 0.00 C ATOM 432 O CYS A 28 22.990 20.018 -12.933 1.00 0.00 O ATOM 433 CB CYS A 28 23.561 22.961 -14.318 1.00 0.00 C ATOM 434 SG CYS A 28 25.013 24.004 -14.432 1.00 0.00 S ATOM 0 H CYS A 28 24.230 22.176 -16.528 1.00 0.00 H new ATOM 0 HA CYS A 28 24.783 21.172 -13.965 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.817 23.284 -15.046 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.108 23.066 -13.332 1.00 0.00 H new ATOM 439 N GLU A 29 21.735 20.238 -14.827 1.00 0.00 N ATOM 440 CA GLU A 29 20.628 19.327 -14.417 1.00 0.00 C ATOM 441 C GLU A 29 20.920 17.957 -15.048 1.00 0.00 C ATOM 442 O GLU A 29 21.058 16.975 -14.287 1.00 0.00 O ATOM 443 CB GLU A 29 19.226 19.852 -14.844 1.00 0.00 C ATOM 444 CG GLU A 29 18.648 21.020 -14.017 1.00 0.00 C ATOM 445 CD GLU A 29 17.293 21.472 -14.545 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.157 22.290 -15.453 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.258 20.860 -13.887 1.00 0.00 O ATOM 448 OXT GLU A 29 21.014 17.851 -16.292 1.00 0.00 O ATOM 0 H GLU A 29 21.601 20.644 -15.753 1.00 0.00 H new ATOM 0 HA GLU A 29 20.592 19.263 -13.329 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.282 20.167 -15.886 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.522 19.021 -14.799 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.548 20.713 -12.976 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.344 21.859 -14.037 1.00 0.00 H new TER 456 GLU A 29