USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 1 ASP N :NH3+ 159:sc= 0.0765 (180deg=-0.592) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.778 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -57:sc= 0.327 USER MOD Single : A 18 HIS : no HD1:sc= -0.0359 X(o=-0.036,f=-0.11) USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -2.06! (180deg=-2.59!) USER MOD Single : A 23 SER OG : rot 15:sc= -6.32! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc=-0.00409 K(o=-0.0041,f=-1.6!) USER MOD Single : A 35 SER OG : rot 59:sc= 0.348 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.952 5.863 -5.741 1.00 0.00 N ATOM 2 CA ASP A 1 -11.700 6.353 -4.353 1.00 0.00 C ATOM 3 C ASP A 1 -10.265 6.027 -3.934 1.00 0.00 C ATOM 4 O ASP A 1 -9.559 5.305 -4.606 1.00 0.00 O ATOM 5 CB ASP A 1 -12.699 5.601 -3.478 1.00 0.00 C ATOM 6 CG ASP A 1 -12.586 4.098 -3.748 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.497 3.653 -4.068 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.594 3.419 -3.629 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.976 5.758 -5.891 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.570 6.547 -6.425 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.486 4.943 -5.874 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.820 7.433 -4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.504 5.808 -2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.712 5.944 -3.688 1.00 0.00 H new ATOM 16 N CYS A 2 -9.833 6.552 -2.821 1.00 0.00 N ATOM 17 CA CYS A 2 -8.445 6.272 -2.354 1.00 0.00 C ATOM 18 C CYS A 2 -8.399 4.939 -1.611 1.00 0.00 C ATOM 19 O CYS A 2 -9.411 4.407 -1.197 1.00 0.00 O ATOM 20 CB CYS A 2 -8.106 7.419 -1.403 1.00 0.00 C ATOM 21 SG CYS A 2 -6.790 8.434 -2.117 1.00 0.00 S ATOM 0 H CYS A 2 -10.380 7.163 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.739 6.204 -3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.991 8.029 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.790 7.023 -0.438 1.00 0.00 H new ATOM 26 N VAL A 3 -7.228 4.400 -1.429 1.00 0.00 N ATOM 27 CA VAL A 3 -7.106 3.109 -0.703 1.00 0.00 C ATOM 28 C VAL A 3 -6.262 3.319 0.553 1.00 0.00 C ATOM 29 O VAL A 3 -5.435 4.216 0.614 1.00 0.00 O ATOM 30 CB VAL A 3 -6.416 2.151 -1.676 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.665 0.713 -1.225 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.985 2.339 -3.086 1.00 0.00 C ATOM 0 H VAL A 3 -6.347 4.800 -1.753 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.070 2.711 -0.387 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.346 2.360 -1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.176 0.025 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.261 0.571 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.737 0.515 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.489 1.654 -3.773 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.055 2.132 -3.077 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.816 3.365 -3.413 1.00 0.00 H new ATOM 42 N ARG A 4 -6.476 2.516 1.562 1.00 0.00 N ATOM 43 CA ARG A 4 -5.706 2.681 2.829 1.00 0.00 C ATOM 44 C ARG A 4 -4.637 1.593 2.978 1.00 0.00 C ATOM 45 O ARG A 4 -4.305 0.892 2.044 1.00 0.00 O ATOM 46 CB ARG A 4 -6.751 2.547 3.940 1.00 0.00 C ATOM 47 CG ARG A 4 -7.974 3.407 3.608 1.00 0.00 C ATOM 48 CD ARG A 4 -9.166 2.951 4.454 1.00 0.00 C ATOM 49 NE ARG A 4 -8.725 3.126 5.866 1.00 0.00 N ATOM 50 CZ ARG A 4 -8.398 2.084 6.579 1.00 0.00 C ATOM 51 NH1 ARG A 4 -9.290 1.168 6.840 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.181 1.959 7.030 1.00 0.00 N ATOM 0 H ARG A 4 -7.152 1.752 1.563 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.179 3.635 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.047 1.504 4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.324 2.858 4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.757 4.457 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.214 3.323 2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.053 3.548 4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.423 1.912 4.247 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.679 4.059 6.275 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.242 1.267 6.487 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.036 0.353 7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.485 2.676 6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.925 1.144 7.588 1.00 0.00 H new ATOM 66 N PHE A 5 -4.097 1.467 4.160 1.00 0.00 N ATOM 67 CA PHE A 5 -3.041 0.448 4.420 1.00 0.00 C ATOM 68 C PHE A 5 -3.462 -0.935 3.907 1.00 0.00 C ATOM 69 O PHE A 5 -4.565 -1.384 4.139 1.00 0.00 O ATOM 70 CB PHE A 5 -2.904 0.423 5.946 1.00 0.00 C ATOM 71 CG PHE A 5 -1.445 0.332 6.331 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.572 -0.463 5.584 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.971 1.043 7.440 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.777 -0.547 5.940 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.380 0.958 7.799 1.00 0.00 C ATOM 76 CZ PHE A 5 1.255 0.166 7.049 1.00 0.00 C ATOM 0 H PHE A 5 -4.347 2.036 4.969 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.108 0.692 3.912 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.346 1.322 6.374 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.451 -0.427 6.355 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.940 -1.013 4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.646 1.656 8.018 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.451 -1.161 5.361 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.746 1.504 8.656 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.298 0.103 7.323 1.00 0.00 H new ATOM 86 N TRP A 6 -2.581 -1.619 3.226 1.00 0.00 N ATOM 87 CA TRP A 6 -2.919 -2.983 2.718 1.00 0.00 C ATOM 88 C TRP A 6 -4.135 -2.930 1.798 1.00 0.00 C ATOM 89 O TRP A 6 -5.132 -3.588 2.023 1.00 0.00 O ATOM 90 CB TRP A 6 -3.209 -3.809 3.971 1.00 0.00 C ATOM 91 CG TRP A 6 -2.132 -3.553 4.980 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.286 -2.842 6.121 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.738 -3.981 4.950 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.079 -2.805 6.792 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.092 -3.495 6.111 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.021 -4.737 4.038 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.256 -3.747 6.358 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.380 -4.993 4.284 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.997 -4.499 5.442 1.00 0.00 C ATOM 0 H TRP A 6 -1.642 -1.293 2.999 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.112 -3.415 2.127 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.182 -3.541 4.382 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.249 -4.870 3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.203 -2.379 6.453 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.933 -2.327 7.681 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.444 -5.123 3.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.725 -3.364 7.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.953 -5.574 3.577 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.042 -4.699 5.626 1.00 0.00 H new ATOM 110 N GLY A 7 -4.044 -2.165 0.751 1.00 0.00 N ATOM 111 CA GLY A 7 -5.169 -2.068 -0.212 1.00 0.00 C ATOM 112 C GLY A 7 -4.654 -2.423 -1.606 1.00 0.00 C ATOM 113 O GLY A 7 -3.696 -1.848 -2.085 1.00 0.00 O ATOM 0 H GLY A 7 -3.229 -1.597 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.973 -2.745 0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.584 -1.060 -0.208 1.00 0.00 H new ATOM 117 N LYS A 8 -5.269 -3.375 -2.252 1.00 0.00 N ATOM 118 CA LYS A 8 -4.811 -3.791 -3.613 1.00 0.00 C ATOM 119 C LYS A 8 -4.354 -2.571 -4.416 1.00 0.00 C ATOM 120 O LYS A 8 -5.024 -1.561 -4.474 1.00 0.00 O ATOM 121 CB LYS A 8 -6.038 -4.431 -4.264 1.00 0.00 C ATOM 122 CG LYS A 8 -5.810 -5.936 -4.409 1.00 0.00 C ATOM 123 CD LYS A 8 -5.588 -6.283 -5.882 1.00 0.00 C ATOM 124 CE LYS A 8 -6.937 -6.363 -6.597 1.00 0.00 C ATOM 125 NZ LYS A 8 -6.614 -6.239 -8.046 1.00 0.00 N ATOM 0 H LYS A 8 -6.075 -3.888 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.965 -4.477 -3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.924 -4.243 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.220 -3.984 -5.241 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.946 -6.241 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.670 -6.483 -4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.959 -5.528 -6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.062 -7.234 -5.967 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.441 -7.306 -6.384 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.604 -5.565 -6.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.491 -6.285 -8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.141 -5.329 -8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.983 -7.016 -8.329 1.00 0.00 H new ATOM 139 N CYS A 9 -3.195 -2.657 -5.010 1.00 0.00 N ATOM 140 CA CYS A 9 -2.661 -1.508 -5.789 1.00 0.00 C ATOM 141 C CYS A 9 -1.689 -2.017 -6.864 1.00 0.00 C ATOM 142 O CYS A 9 -1.311 -3.173 -6.870 1.00 0.00 O ATOM 143 CB CYS A 9 -1.946 -0.660 -4.726 1.00 0.00 C ATOM 144 SG CYS A 9 -0.677 0.378 -5.488 1.00 0.00 S ATOM 0 H CYS A 9 -2.593 -3.480 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.423 -0.939 -6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.670 -0.034 -4.205 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.491 -1.311 -3.979 1.00 0.00 H new ATOM 149 N SER A 10 -1.283 -1.174 -7.782 1.00 0.00 N ATOM 150 CA SER A 10 -0.347 -1.642 -8.850 1.00 0.00 C ATOM 151 C SER A 10 0.531 -0.494 -9.370 1.00 0.00 C ATOM 152 O SER A 10 0.856 -0.434 -10.540 1.00 0.00 O ATOM 153 CB SER A 10 -1.250 -2.161 -9.964 1.00 0.00 C ATOM 154 OG SER A 10 -2.357 -2.846 -9.393 1.00 0.00 O ATOM 0 H SER A 10 -1.556 -0.193 -7.838 1.00 0.00 H new ATOM 0 HA SER A 10 0.337 -2.404 -8.475 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.599 -1.332 -10.580 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.691 -2.831 -10.618 1.00 0.00 H new ATOM 0 HG SER A 10 -2.939 -3.179 -10.107 1.00 0.00 H new ATOM 160 N GLN A 11 0.928 0.407 -8.514 1.00 0.00 N ATOM 161 CA GLN A 11 1.797 1.537 -8.961 1.00 0.00 C ATOM 162 C GLN A 11 1.020 2.500 -9.862 1.00 0.00 C ATOM 163 O GLN A 11 1.572 3.432 -10.411 1.00 0.00 O ATOM 164 CB GLN A 11 2.943 0.882 -9.737 1.00 0.00 C ATOM 165 CG GLN A 11 4.277 1.226 -9.070 1.00 0.00 C ATOM 166 CD GLN A 11 5.296 1.607 -10.144 1.00 0.00 C ATOM 167 OE1 GLN A 11 5.786 2.720 -10.163 1.00 0.00 O ATOM 168 NE2 GLN A 11 5.637 0.728 -11.045 1.00 0.00 N ATOM 0 H GLN A 11 0.689 0.411 -7.522 1.00 0.00 H new ATOM 0 HA GLN A 11 2.158 2.125 -8.117 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.806 -0.199 -9.764 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.941 1.229 -10.770 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.144 2.051 -8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.639 0.374 -8.495 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.226 -0.205 -11.028 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.315 0.974 -11.766 1.00 0.00 H new ATOM 177 N THR A 12 -0.259 2.283 -10.020 1.00 0.00 N ATOM 178 CA THR A 12 -1.063 3.192 -10.885 1.00 0.00 C ATOM 179 C THR A 12 -1.785 4.238 -10.028 1.00 0.00 C ATOM 180 O THR A 12 -2.969 4.471 -10.183 1.00 0.00 O ATOM 181 CB THR A 12 -2.071 2.281 -11.582 1.00 0.00 C ATOM 182 OG1 THR A 12 -1.384 1.205 -12.206 1.00 0.00 O ATOM 183 CG2 THR A 12 -2.839 3.080 -12.637 1.00 0.00 C ATOM 0 H THR A 12 -0.779 1.519 -9.589 1.00 0.00 H new ATOM 0 HA THR A 12 -0.446 3.739 -11.598 1.00 0.00 H new ATOM 0 HB THR A 12 -2.772 1.886 -10.847 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.030 0.619 -12.652 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.558 2.429 -13.134 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.367 3.904 -12.157 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.140 3.477 -13.373 1.00 0.00 H new ATOM 191 N SER A 13 -1.084 4.868 -9.125 1.00 0.00 N ATOM 192 CA SER A 13 -1.733 5.896 -8.263 1.00 0.00 C ATOM 193 C SER A 13 -3.071 5.374 -7.734 1.00 0.00 C ATOM 194 O SER A 13 -4.057 6.084 -7.706 1.00 0.00 O ATOM 195 CB SER A 13 -1.953 7.099 -9.177 1.00 0.00 C ATOM 196 OG SER A 13 -2.381 8.207 -8.398 1.00 0.00 O ATOM 0 H SER A 13 -0.091 4.715 -8.947 1.00 0.00 H new ATOM 0 HA SER A 13 -1.125 6.150 -7.395 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.030 7.344 -9.703 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.699 6.863 -9.935 1.00 0.00 H new ATOM 0 HG SER A 13 -3.195 7.967 -7.908 1.00 0.00 H new ATOM 202 N ASP A 14 -3.114 4.139 -7.322 1.00 0.00 N ATOM 203 CA ASP A 14 -4.392 3.572 -6.802 1.00 0.00 C ATOM 204 C ASP A 14 -4.679 4.108 -5.398 1.00 0.00 C ATOM 205 O ASP A 14 -5.525 4.962 -5.212 1.00 0.00 O ATOM 206 CB ASP A 14 -4.172 2.060 -6.766 1.00 0.00 C ATOM 207 CG ASP A 14 -5.221 1.371 -7.641 1.00 0.00 C ATOM 208 OD1 ASP A 14 -6.327 1.879 -7.715 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.900 0.347 -8.222 1.00 0.00 O ATOM 0 H ASP A 14 -2.322 3.497 -7.322 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.245 3.844 -7.424 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.171 1.819 -7.122 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.242 1.696 -5.741 1.00 0.00 H new ATOM 215 N CYS A 15 -3.988 3.613 -4.408 1.00 0.00 N ATOM 216 CA CYS A 15 -4.231 4.095 -3.019 1.00 0.00 C ATOM 217 C CYS A 15 -3.976 5.600 -2.923 1.00 0.00 C ATOM 218 O CYS A 15 -3.713 6.259 -3.911 1.00 0.00 O ATOM 219 CB CYS A 15 -3.243 3.323 -2.141 1.00 0.00 C ATOM 220 SG CYS A 15 -1.554 3.840 -2.530 1.00 0.00 S ATOM 0 H CYS A 15 -3.267 2.897 -4.500 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.262 3.930 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.457 3.506 -1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.354 2.251 -2.307 1.00 0.00 H new ATOM 225 N CYS A 16 -4.058 6.153 -1.743 1.00 0.00 N ATOM 226 CA CYS A 16 -3.830 7.621 -1.599 1.00 0.00 C ATOM 227 C CYS A 16 -2.329 7.947 -1.611 1.00 0.00 C ATOM 228 O CYS A 16 -1.506 7.094 -1.347 1.00 0.00 O ATOM 229 CB CYS A 16 -4.441 7.991 -0.253 1.00 0.00 C ATOM 230 SG CYS A 16 -5.803 9.157 -0.510 1.00 0.00 S ATOM 0 H CYS A 16 -4.271 5.657 -0.878 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.277 8.179 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.804 7.096 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.684 8.436 0.392 1.00 0.00 H new ATOM 235 N PRO A 17 -2.027 9.186 -1.924 1.00 0.00 N ATOM 236 CA PRO A 17 -0.617 9.650 -1.981 1.00 0.00 C ATOM 237 C PRO A 17 0.065 9.501 -0.621 1.00 0.00 C ATOM 238 O PRO A 17 1.264 9.658 -0.501 1.00 0.00 O ATOM 239 CB PRO A 17 -0.764 11.133 -2.339 1.00 0.00 C ATOM 240 CG PRO A 17 -2.262 11.465 -2.483 1.00 0.00 C ATOM 241 CD PRO A 17 -3.075 10.187 -2.237 1.00 0.00 C ATOM 0 HA PRO A 17 -0.009 9.084 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.313 11.754 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.239 11.350 -3.269 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.548 12.238 -1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.468 11.858 -3.479 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.778 10.307 -1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.657 9.903 -3.114 1.00 0.00 H new ATOM 249 N HIS A 18 -0.683 9.220 0.405 1.00 0.00 N ATOM 250 CA HIS A 18 -0.065 9.090 1.751 1.00 0.00 C ATOM 251 C HIS A 18 0.395 7.649 1.984 1.00 0.00 C ATOM 252 O HIS A 18 0.654 7.241 3.100 1.00 0.00 O ATOM 253 CB HIS A 18 -1.173 9.476 2.718 1.00 0.00 C ATOM 254 CG HIS A 18 -0.753 10.704 3.475 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.713 10.747 4.860 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.357 11.945 3.045 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.306 11.982 5.213 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.074 12.752 4.145 1.00 0.00 N ATOM 0 H HIS A 18 -1.692 9.075 0.371 1.00 0.00 H new ATOM 0 HA HIS A 18 0.818 9.718 1.873 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.098 9.667 2.174 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.372 8.657 3.409 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.277 12.250 2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.182 12.310 6.235 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.242 13.722 4.137 1.00 0.00 H new ATOM 267 N LEU A 19 0.502 6.878 0.938 1.00 0.00 N ATOM 268 CA LEU A 19 0.949 5.466 1.092 1.00 0.00 C ATOM 269 C LEU A 19 1.869 5.071 -0.067 1.00 0.00 C ATOM 270 O LEU A 19 2.285 5.900 -0.853 1.00 0.00 O ATOM 271 CB LEU A 19 -0.338 4.639 1.067 1.00 0.00 C ATOM 272 CG LEU A 19 -1.197 4.992 2.284 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.405 5.816 1.836 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.679 3.705 2.959 1.00 0.00 C ATOM 0 H LEU A 19 0.299 7.166 -0.019 1.00 0.00 H new ATOM 0 HA LEU A 19 1.515 5.309 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.891 4.836 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.099 3.575 1.073 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.604 5.573 2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.016 6.067 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.062 6.733 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.999 5.236 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.291 3.956 3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.272 3.124 2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.818 3.118 3.280 1.00 0.00 H new ATOM 286 N ALA A 20 2.190 3.812 -0.179 1.00 0.00 N ATOM 287 CA ALA A 20 3.084 3.361 -1.284 1.00 0.00 C ATOM 288 C ALA A 20 2.694 1.947 -1.727 1.00 0.00 C ATOM 289 O ALA A 20 2.123 1.190 -0.970 1.00 0.00 O ATOM 290 CB ALA A 20 4.489 3.371 -0.684 1.00 0.00 C ATOM 0 H ALA A 20 1.871 3.074 0.448 1.00 0.00 H new ATOM 0 HA ALA A 20 3.016 4.001 -2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.209 3.050 -1.437 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.736 4.380 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.526 2.691 0.167 1.00 0.00 H new ATOM 296 N CYS A 21 2.991 1.588 -2.946 1.00 0.00 N ATOM 297 CA CYS A 21 2.626 0.230 -3.430 1.00 0.00 C ATOM 298 C CYS A 21 3.806 -0.734 -3.271 1.00 0.00 C ATOM 299 O CYS A 21 4.794 -0.646 -3.973 1.00 0.00 O ATOM 300 CB CYS A 21 2.282 0.424 -4.903 1.00 0.00 C ATOM 301 SG CYS A 21 0.994 -0.751 -5.374 1.00 0.00 S ATOM 0 H CYS A 21 3.471 2.178 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 21 1.798 -0.201 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.941 1.444 -5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.169 0.275 -5.518 1.00 0.00 H new ATOM 306 N LYS A 22 3.704 -1.657 -2.356 1.00 0.00 N ATOM 307 CA LYS A 22 4.812 -2.634 -2.148 1.00 0.00 C ATOM 308 C LYS A 22 4.500 -3.523 -0.943 1.00 0.00 C ATOM 309 O LYS A 22 4.613 -3.106 0.192 1.00 0.00 O ATOM 310 CB LYS A 22 6.052 -1.785 -1.880 1.00 0.00 C ATOM 311 CG LYS A 22 5.708 -0.670 -0.891 1.00 0.00 C ATOM 312 CD LYS A 22 6.997 -0.104 -0.290 1.00 0.00 C ATOM 313 CE LYS A 22 7.824 0.560 -1.393 1.00 0.00 C ATOM 314 NZ LYS A 22 7.108 1.830 -1.696 1.00 0.00 N ATOM 0 H LYS A 22 2.899 -1.778 -1.741 1.00 0.00 H new ATOM 0 HA LYS A 22 4.952 -3.291 -3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.851 -2.408 -1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.420 -1.357 -2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.152 0.120 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.065 -1.056 -0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.760 0.621 0.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.572 -0.901 0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.844 0.751 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.890 -0.077 -2.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.736 2.463 -2.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.260 1.624 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.828 2.291 -0.807 1.00 0.00 H new ATOM 328 N SER A 23 4.102 -4.743 -1.180 1.00 0.00 N ATOM 329 CA SER A 23 3.776 -5.648 -0.042 1.00 0.00 C ATOM 330 C SER A 23 4.479 -7.000 -0.207 1.00 0.00 C ATOM 331 O SER A 23 5.177 -7.236 -1.175 1.00 0.00 O ATOM 332 CB SER A 23 2.264 -5.821 -0.101 1.00 0.00 C ATOM 333 OG SER A 23 1.660 -4.943 0.837 1.00 0.00 O ATOM 0 H SER A 23 3.989 -5.151 -2.108 1.00 0.00 H new ATOM 0 HA SER A 23 4.107 -5.240 0.913 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.900 -5.607 -1.106 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.994 -6.853 0.122 1.00 0.00 H new ATOM 0 HG SER A 23 2.314 -4.274 1.127 1.00 0.00 H new ATOM 339 N LYS A 24 4.305 -7.887 0.733 1.00 0.00 N ATOM 340 CA LYS A 24 4.963 -9.223 0.639 1.00 0.00 C ATOM 341 C LYS A 24 4.038 -10.307 1.200 1.00 0.00 C ATOM 342 O LYS A 24 4.445 -11.133 1.990 1.00 0.00 O ATOM 343 CB LYS A 24 6.223 -9.100 1.495 1.00 0.00 C ATOM 344 CG LYS A 24 6.933 -7.784 1.169 1.00 0.00 C ATOM 345 CD LYS A 24 8.343 -7.805 1.761 1.00 0.00 C ATOM 346 CE LYS A 24 8.267 -7.614 3.279 1.00 0.00 C ATOM 347 NZ LYS A 24 8.782 -8.888 3.854 1.00 0.00 N ATOM 0 H LYS A 24 3.734 -7.745 1.566 1.00 0.00 H new ATOM 0 HA LYS A 24 5.192 -9.502 -0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.962 -9.133 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.889 -9.942 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.982 -7.643 0.089 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.369 -6.944 1.575 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.832 -8.751 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.947 -7.015 1.315 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.869 -6.764 3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.244 -7.420 3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.761 -8.834 4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.185 -9.678 3.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.760 -9.042 3.535 1.00 0.00 H new ATOM 361 N TRP A 25 2.796 -10.300 0.790 1.00 0.00 N ATOM 362 CA TRP A 25 1.814 -11.314 1.284 1.00 0.00 C ATOM 363 C TRP A 25 0.386 -10.872 0.935 1.00 0.00 C ATOM 364 O TRP A 25 -0.353 -11.640 0.352 1.00 0.00 O ATOM 365 CB TRP A 25 2.028 -11.408 2.801 1.00 0.00 C ATOM 366 CG TRP A 25 0.823 -12.002 3.456 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.225 -11.517 4.568 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.067 -13.184 3.067 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.851 -12.324 4.885 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.989 -13.367 3.989 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.195 -14.108 2.013 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.887 -14.427 3.872 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.708 -15.176 1.891 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.748 -15.336 2.820 1.00 0.00 C ATOM 0 H TRP A 25 2.415 -9.627 0.125 1.00 0.00 H new ATOM 0 HA TRP A 25 1.959 -12.289 0.820 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.905 -12.019 3.015 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.222 -10.417 3.210 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.537 -10.642 5.118 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.468 -12.169 5.682 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.993 -13.995 1.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.685 -14.545 4.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.602 -15.879 1.078 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.439 -16.160 2.722 1.00 0.00 H new ATOM 385 N PRO A 26 0.031 -9.645 1.255 1.00 0.00 N ATOM 386 CA PRO A 26 -1.319 -9.158 0.898 1.00 0.00 C ATOM 387 C PRO A 26 -1.508 -9.292 -0.616 1.00 0.00 C ATOM 388 O PRO A 26 -2.611 -9.254 -1.118 1.00 0.00 O ATOM 389 CB PRO A 26 -1.289 -7.698 1.346 1.00 0.00 C ATOM 390 CG PRO A 26 0.092 -7.401 1.962 1.00 0.00 C ATOM 391 CD PRO A 26 0.918 -8.694 1.972 1.00 0.00 C ATOM 0 HA PRO A 26 -2.141 -9.706 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.475 -7.038 0.498 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.077 -7.510 2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.604 -6.630 1.386 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.022 -7.018 2.976 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.874 -8.569 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.137 -9.028 2.986 1.00 0.00 H new ATOM 399 N ARG A 27 -0.422 -9.474 -1.331 1.00 0.00 N ATOM 400 CA ARG A 27 -0.478 -9.650 -2.810 1.00 0.00 C ATOM 401 C ARG A 27 -0.738 -8.327 -3.535 1.00 0.00 C ATOM 402 O ARG A 27 -1.843 -8.029 -3.943 1.00 0.00 O ATOM 403 CB ARG A 27 -1.602 -10.653 -3.058 1.00 0.00 C ATOM 404 CG ARG A 27 -1.466 -11.825 -2.084 1.00 0.00 C ATOM 405 CD ARG A 27 -2.175 -13.052 -2.660 1.00 0.00 C ATOM 406 NE ARG A 27 -3.622 -12.820 -2.393 1.00 0.00 N ATOM 407 CZ ARG A 27 -4.466 -12.761 -3.387 1.00 0.00 C ATOM 408 NH1 ARG A 27 -4.580 -13.771 -4.206 1.00 0.00 N ATOM 409 NH2 ARG A 27 -5.196 -11.692 -3.562 1.00 0.00 N ATOM 0 H ARG A 27 0.519 -9.508 -0.938 1.00 0.00 H new ATOM 0 HA ARG A 27 0.475 -10.007 -3.201 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.570 -10.169 -2.928 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.561 -11.014 -4.086 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.413 -12.048 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.899 -11.562 -1.119 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.982 -13.155 -3.728 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.828 -13.969 -2.184 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.953 -12.707 -1.435 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.010 -14.606 -4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.239 -13.726 -4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.107 -10.903 -2.922 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.855 -11.646 -4.339 1.00 0.00 H new ATOM 423 N ASN A 28 0.296 -7.552 -3.725 1.00 0.00 N ATOM 424 CA ASN A 28 0.164 -6.261 -4.460 1.00 0.00 C ATOM 425 C ASN A 28 -0.866 -5.319 -3.817 1.00 0.00 C ATOM 426 O ASN A 28 -2.028 -5.327 -4.167 1.00 0.00 O ATOM 427 CB ASN A 28 -0.293 -6.659 -5.864 1.00 0.00 C ATOM 428 CG ASN A 28 0.829 -7.425 -6.567 1.00 0.00 C ATOM 429 OD1 ASN A 28 1.945 -7.468 -6.086 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.582 -8.038 -7.692 1.00 0.00 N ATOM 0 H ASN A 28 1.239 -7.762 -3.398 1.00 0.00 H new ATOM 0 HA ASN A 28 1.106 -5.712 -4.453 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.189 -7.277 -5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.556 -5.771 -6.438 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.324 -8.552 -8.166 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.353 -8.003 -8.097 1.00 0.00 H new ATOM 437 N ILE A 29 -0.433 -4.476 -2.915 1.00 0.00 N ATOM 438 CA ILE A 29 -1.370 -3.495 -2.290 1.00 0.00 C ATOM 439 C ILE A 29 -0.622 -2.199 -1.994 1.00 0.00 C ATOM 440 O ILE A 29 0.465 -1.972 -2.489 1.00 0.00 O ATOM 441 CB ILE A 29 -1.877 -4.126 -0.996 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.705 -4.341 -0.036 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.542 -5.469 -1.303 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.376 -3.032 0.683 1.00 0.00 C ATOM 0 H ILE A 29 0.530 -4.425 -2.584 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.204 -3.261 -2.952 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.606 -3.461 -0.533 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.956 -5.113 0.692 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.167 -4.693 -0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.903 -5.917 -0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.381 -5.313 -1.981 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.817 -6.136 -1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.459 -3.191 1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.106 -2.272 -0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.247 -2.698 1.247 1.00 0.00 H new ATOM 456 N CYS A 30 -1.194 -1.346 -1.200 1.00 0.00 N ATOM 457 CA CYS A 30 -0.519 -0.060 -0.878 1.00 0.00 C ATOM 458 C CYS A 30 -0.370 0.107 0.637 1.00 0.00 C ATOM 459 O CYS A 30 -1.335 0.323 1.345 1.00 0.00 O ATOM 460 CB CYS A 30 -1.445 1.009 -1.449 1.00 0.00 C ATOM 461 SG CYS A 30 -0.495 2.119 -2.517 1.00 0.00 S ATOM 0 H CYS A 30 -2.103 -1.482 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 30 0.487 -0.003 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.251 0.543 -2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.909 1.573 -0.640 1.00 0.00 H new ATOM 466 N VAL A 31 0.830 0.012 1.141 1.00 0.00 N ATOM 467 CA VAL A 31 1.036 0.170 2.609 1.00 0.00 C ATOM 468 C VAL A 31 1.371 1.622 2.947 1.00 0.00 C ATOM 469 O VAL A 31 2.190 2.246 2.303 1.00 0.00 O ATOM 470 CB VAL A 31 2.217 -0.733 2.956 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.804 -2.197 2.810 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.384 -0.429 2.015 1.00 0.00 C ATOM 0 H VAL A 31 1.676 -0.168 0.600 1.00 0.00 H new ATOM 0 HA VAL A 31 0.140 -0.095 3.171 1.00 0.00 H new ATOM 0 HB VAL A 31 2.525 -0.549 3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.649 -2.840 3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.975 -2.410 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.493 -2.387 1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.228 -1.073 2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.078 -0.611 0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.679 0.614 2.127 1.00 0.00 H new ATOM 482 N TRP A 32 0.750 2.155 3.961 1.00 0.00 N ATOM 483 CA TRP A 32 1.030 3.560 4.363 1.00 0.00 C ATOM 484 C TRP A 32 2.537 3.844 4.265 1.00 0.00 C ATOM 485 O TRP A 32 3.358 2.980 4.505 1.00 0.00 O ATOM 486 CB TRP A 32 0.517 3.629 5.810 1.00 0.00 C ATOM 487 CG TRP A 32 1.460 4.393 6.686 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.387 3.834 7.497 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.586 5.835 6.853 1.00 0.00 C ATOM 490 NE1 TRP A 32 3.073 4.838 8.153 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.614 6.090 7.791 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.912 6.932 6.291 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.964 7.391 8.156 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.260 8.242 6.655 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.282 8.472 7.586 1.00 0.00 C ATOM 0 H TRP A 32 0.056 1.674 4.532 1.00 0.00 H new ATOM 0 HA TRP A 32 0.551 4.306 3.729 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.464 4.103 5.828 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.390 2.620 6.202 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.562 2.775 7.613 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.825 4.675 8.822 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.121 6.766 5.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.754 7.562 8.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.737 9.078 6.215 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.543 9.483 7.863 1.00 0.00 H new ATOM 506 N ASP A 33 2.902 5.044 3.910 1.00 0.00 N ATOM 507 CA ASP A 33 4.352 5.378 3.789 1.00 0.00 C ATOM 508 C ASP A 33 4.821 6.165 5.015 1.00 0.00 C ATOM 509 O ASP A 33 4.801 7.379 5.031 1.00 0.00 O ATOM 510 CB ASP A 33 4.450 6.235 2.529 1.00 0.00 C ATOM 511 CG ASP A 33 5.604 5.735 1.655 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.188 4.722 2.002 1.00 0.00 O ATOM 513 OD2 ASP A 33 5.882 6.374 0.652 1.00 0.00 O ATOM 0 H ASP A 33 2.261 5.809 3.698 1.00 0.00 H new ATOM 0 HA ASP A 33 4.979 4.489 3.730 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.514 6.190 1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.611 7.279 2.799 1.00 0.00 H new ATOM 519 N GLY A 34 5.245 5.482 6.044 1.00 0.00 N ATOM 520 CA GLY A 34 5.718 6.191 7.266 1.00 0.00 C ATOM 521 C GLY A 34 7.010 5.546 7.766 1.00 0.00 C ATOM 522 O GLY A 34 7.451 5.793 8.872 1.00 0.00 O ATOM 0 H GLY A 34 5.284 4.464 6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.888 7.245 7.044 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.954 6.148 8.042 1.00 0.00 H new ATOM 526 N SER A 35 7.623 4.722 6.964 1.00 0.00 N ATOM 527 CA SER A 35 8.889 4.067 7.401 1.00 0.00 C ATOM 528 C SER A 35 10.084 4.964 7.073 1.00 0.00 C ATOM 529 O SER A 35 10.918 4.628 6.255 1.00 0.00 O ATOM 530 CB SER A 35 8.960 2.766 6.605 1.00 0.00 C ATOM 531 OG SER A 35 8.921 3.063 5.214 1.00 0.00 O ATOM 0 H SER A 35 7.304 4.473 6.027 1.00 0.00 H new ATOM 0 HA SER A 35 8.911 3.886 8.476 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.876 2.227 6.848 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.127 2.116 6.873 1.00 0.00 H new ATOM 0 HG SER A 35 9.672 3.648 4.983 1.00 0.00 H new ATOM 537 N VAL A 36 10.174 6.103 7.703 1.00 0.00 N ATOM 538 CA VAL A 36 11.317 7.018 7.422 1.00 0.00 C ATOM 539 C VAL A 36 12.634 6.360 7.847 1.00 0.00 C ATOM 540 O VAL A 36 13.389 7.000 8.560 1.00 0.00 O ATOM 541 CB VAL A 36 11.050 8.264 8.265 1.00 0.00 C ATOM 542 CG1 VAL A 36 10.933 7.867 9.738 1.00 0.00 C ATOM 543 CG2 VAL A 36 12.209 9.248 8.092 1.00 0.00 C ATOM 544 OXT VAL A 36 12.863 5.227 7.453 1.00 0.00 O ATOM 0 H VAL A 36 9.508 6.439 8.398 1.00 0.00 H new ATOM 0 HA VAL A 36 11.402 7.255 6.362 1.00 0.00 H new ATOM 0 HB VAL A 36 10.121 8.733 7.941 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.743 8.755 10.340 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.111 7.162 9.861 1.00 0.00 H new ATOM 0 HG13 VAL A 36 11.862 7.400 10.064 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.023 10.139 8.692 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.137 8.778 8.418 1.00 0.00 H new ATOM 0 HG23 VAL A 36 12.294 9.529 7.042 1.00 0.00 H new TER 554 VAL A 36