USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 hydrogens (8 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.849 (180deg=-0.849) USER MOD Single : A 9 GLN : amide:sc= -0.451 K(o=-0.45,f=-3.1!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00543 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 4.023 -0.516 4.175 1.00 64.34 N HETATM 2 CA PCA A 1 5.111 0.112 3.433 1.00 33.24 C HETATM 3 CB PCA A 1 6.171 0.245 4.538 1.00 25.22 C HETATM 4 CG PCA A 1 5.261 0.615 5.735 1.00 52.04 C HETATM 5 CD PCA A 1 4.054 -0.271 5.442 1.00 31.22 C HETATM 6 OE PCA A 1 3.272 -0.678 6.273 1.00 10.32 O HETATM 7 C PCA A 1 5.398 -0.780 2.240 1.00 42.12 C HETATM 8 O PCA A 1 6.414 -1.463 2.106 1.00 32.14 O HETATM 0 H2 PCA A 1 3.790 0.063 5.007 1.00 64.34 H new HETATM 0 HA PCA A 1 4.971 1.089 2.971 1.00 33.24 H new HETATM 0 HB2 PCA A 1 6.721 -0.682 4.703 1.00 25.22 H new HETATM 0 HB3 PCA A 1 6.907 1.018 4.319 1.00 25.22 H new HETATM 0 HG2 PCA A 1 5.723 0.384 6.695 1.00 52.04 H new HETATM 0 HG3 PCA A 1 5.005 1.674 5.751 1.00 52.04 H new ATOM 15 N PRO A 2 4.425 -0.758 1.317 1.00 30.32 N ATOM 16 CA PRO A 2 4.490 -1.542 0.080 1.00 53.32 C ATOM 17 C PRO A 2 5.549 -1.017 -0.884 1.00 21.45 C ATOM 18 O PRO A 2 5.895 0.165 -0.859 1.00 20.53 O ATOM 19 CB PRO A 2 3.091 -1.374 -0.520 1.00 4.31 C ATOM 20 CG PRO A 2 2.595 -0.083 0.033 1.00 13.40 C ATOM 21 CD PRO A 2 3.187 0.033 1.411 1.00 74.05 C ATOM 0 HA PRO A 2 4.766 -2.579 0.269 1.00 53.32 H new ATOM 0 HB2 PRO A 2 3.127 -1.350 -1.609 1.00 4.31 H new ATOM 0 HB3 PRO A 2 2.438 -2.201 -0.241 1.00 4.31 H new ATOM 0 HG2 PRO A 2 2.901 0.754 -0.595 1.00 13.40 H new ATOM 0 HG3 PRO A 2 1.506 -0.069 0.074 1.00 13.40 H new ATOM 0 HD2 PRO A 2 3.392 1.071 1.674 1.00 74.05 H new ATOM 0 HD3 PRO A 2 2.514 -0.362 2.172 1.00 74.05 H new ATOM 29 N LEU A 3 6.061 -1.903 -1.732 1.00 13.44 N ATOM 30 CA LEU A 3 7.081 -1.529 -2.705 1.00 2.33 C ATOM 31 C LEU A 3 6.472 -0.734 -3.855 1.00 14.42 C ATOM 32 O LEU A 3 5.254 -0.685 -4.032 1.00 62.50 O ATOM 33 CB LEU A 3 7.779 -2.777 -3.246 1.00 63.34 C ATOM 34 CG LEU A 3 7.487 -3.130 -4.705 1.00 43.13 C ATOM 35 CD1 LEU A 3 8.523 -4.110 -5.235 1.00 54.12 C ATOM 36 CD2 LEU A 3 6.085 -3.705 -4.845 1.00 24.13 C ATOM 0 H LEU A 3 5.786 -2.885 -1.765 1.00 13.44 H new ATOM 0 HA LEU A 3 7.814 -0.899 -2.202 1.00 2.33 H new ATOM 0 HB2 LEU A 3 8.855 -2.645 -3.133 1.00 63.34 H new ATOM 0 HB3 LEU A 3 7.495 -3.626 -2.624 1.00 63.34 H new ATOM 0 HG LEU A 3 7.544 -2.217 -5.298 1.00 43.13 H new ATOM 0 HD11 LEU A 3 8.299 -4.350 -6.274 1.00 54.12 H new ATOM 0 HD12 LEU A 3 9.514 -3.661 -5.172 1.00 54.12 H new ATOM 0 HD13 LEU A 3 8.499 -5.022 -4.639 1.00 54.12 H new ATOM 0 HD21 LEU A 3 5.895 -3.950 -5.890 1.00 24.13 H new ATOM 0 HD22 LEU A 3 6.000 -4.607 -4.239 1.00 24.13 H new ATOM 0 HD23 LEU A 3 5.355 -2.970 -4.506 1.00 24.13 H new ATOM 48 N PRO A 4 7.337 -0.096 -4.658 1.00 34.14 N ATOM 49 CA PRO A 4 6.906 0.706 -5.807 1.00 3.23 C ATOM 50 C PRO A 4 6.341 -0.152 -6.934 1.00 4.34 C ATOM 51 O PRO A 4 6.897 -1.198 -7.269 1.00 2.14 O ATOM 52 CB PRO A 4 8.194 1.400 -6.257 1.00 3.00 C ATOM 53 CG PRO A 4 9.290 0.507 -5.787 1.00 60.43 C ATOM 54 CD PRO A 4 8.801 -0.110 -4.506 1.00 2.32 C ATOM 0 HA PRO A 4 6.103 1.395 -5.545 1.00 3.23 H new ATOM 0 HB2 PRO A 4 8.220 1.522 -7.340 1.00 3.00 H new ATOM 0 HB3 PRO A 4 8.280 2.395 -5.821 1.00 3.00 H new ATOM 0 HG2 PRO A 4 9.514 -0.260 -6.529 1.00 60.43 H new ATOM 0 HG3 PRO A 4 10.209 1.070 -5.623 1.00 60.43 H new ATOM 0 HD2 PRO A 4 9.182 -1.123 -4.377 1.00 2.32 H new ATOM 0 HD3 PRO A 4 9.120 0.464 -3.636 1.00 2.32 H new ATOM 62 N ASP A 5 5.235 0.298 -7.515 1.00 33.31 N ATOM 63 CA ASP A 5 4.595 -0.428 -8.606 1.00 62.50 C ATOM 64 C ASP A 5 5.290 -0.139 -9.933 1.00 2.53 C ATOM 65 O ASP A 5 5.589 -1.052 -10.702 1.00 22.41 O ATOM 66 CB ASP A 5 3.115 -0.053 -8.699 1.00 24.14 C ATOM 67 CG ASP A 5 2.644 0.742 -7.497 1.00 54.33 C ATOM 68 OD1 ASP A 5 2.527 0.151 -6.404 1.00 15.23 O ATOM 69 OD2 ASP A 5 2.391 1.956 -7.651 1.00 34.22 O ATOM 0 H ASP A 5 4.763 1.162 -7.249 1.00 33.31 H new ATOM 0 HA ASP A 5 4.679 -1.495 -8.397 1.00 62.50 H new ATOM 0 HB2 ASP A 5 2.947 0.529 -9.605 1.00 24.14 H new ATOM 0 HB3 ASP A 5 2.518 -0.961 -8.788 1.00 24.14 H new ATOM 74 N CYS A 6 5.544 1.139 -10.195 1.00 52.21 N ATOM 75 CA CYS A 6 6.202 1.551 -11.429 1.00 30.00 C ATOM 76 C CYS A 6 7.579 0.906 -11.552 1.00 63.43 C ATOM 77 O CYS A 6 8.213 0.966 -12.606 1.00 63.22 O ATOM 78 CB CYS A 6 6.334 3.074 -11.477 1.00 43.42 C ATOM 79 SG CYS A 6 8.017 3.686 -11.141 1.00 63.53 S ATOM 0 H CYS A 6 5.304 1.907 -9.569 1.00 52.21 H new ATOM 0 HA CYS A 6 5.589 1.220 -12.267 1.00 30.00 H new ATOM 0 HB2 CYS A 6 6.021 3.424 -12.461 1.00 43.42 H new ATOM 0 HB3 CYS A 6 5.649 3.510 -10.751 1.00 43.42 H new ATOM 84 N CYS A 7 8.036 0.288 -10.468 1.00 63.02 N ATOM 85 CA CYS A 7 9.338 -0.369 -10.453 1.00 53.21 C ATOM 86 C CYS A 7 9.212 -1.835 -10.856 1.00 34.31 C ATOM 87 O CYS A 7 10.164 -2.437 -11.353 1.00 74.20 O ATOM 88 CB CYS A 7 9.970 -0.263 -9.064 1.00 11.31 C ATOM 89 SG CYS A 7 11.729 -0.734 -9.009 1.00 52.34 S ATOM 0 H CYS A 7 7.524 0.228 -9.588 1.00 63.02 H new ATOM 0 HA CYS A 7 9.980 0.135 -11.176 1.00 53.21 H new ATOM 0 HB2 CYS A 7 9.868 0.762 -8.708 1.00 11.31 H new ATOM 0 HB3 CYS A 7 9.413 -0.897 -8.374 1.00 11.31 H new ATOM 94 N ARG A 8 8.030 -2.404 -10.638 1.00 2.53 N ATOM 95 CA ARG A 8 7.779 -3.799 -10.977 1.00 24.12 C ATOM 96 C ARG A 8 7.489 -3.953 -12.467 1.00 14.22 C ATOM 97 O ARG A 8 7.875 -4.945 -13.085 1.00 12.44 O ATOM 98 CB ARG A 8 6.606 -4.342 -10.159 1.00 2.03 C ATOM 99 CG ARG A 8 5.973 -5.588 -10.755 1.00 74.13 C ATOM 100 CD ARG A 8 5.036 -6.265 -9.766 1.00 44.05 C ATOM 101 NE ARG A 8 5.140 -7.721 -9.824 1.00 15.34 N ATOM 102 CZ ARG A 8 4.420 -8.539 -9.064 1.00 1.35 C ATOM 103 NH1 ARG A 8 3.550 -8.046 -8.193 1.00 75.32 N ATOM 104 NH2 ARG A 8 4.571 -9.853 -9.174 1.00 15.54 N ATOM 0 H ARG A 8 7.232 -1.920 -10.228 1.00 2.53 H new ATOM 0 HA ARG A 8 8.675 -4.372 -10.738 1.00 24.12 H new ATOM 0 HB2 ARG A 8 6.951 -4.567 -9.150 1.00 2.03 H new ATOM 0 HB3 ARG A 8 5.846 -3.566 -10.070 1.00 2.03 H new ATOM 0 HG2 ARG A 8 5.421 -5.321 -11.656 1.00 74.13 H new ATOM 0 HG3 ARG A 8 6.754 -6.287 -11.054 1.00 74.13 H new ATOM 0 HD2 ARG A 8 5.267 -5.925 -8.756 1.00 44.05 H new ATOM 0 HD3 ARG A 8 4.009 -5.966 -9.976 1.00 44.05 H new ATOM 0 HE ARG A 8 5.801 -8.132 -10.483 1.00 15.34 H new ATOM 0 HH11 ARG A 8 3.432 -7.037 -8.105 1.00 75.32 H new ATOM 0 HH12 ARG A 8 2.998 -8.676 -7.611 1.00 75.32 H new ATOM 0 HH21 ARG A 8 5.240 -10.235 -9.842 1.00 15.54 H new ATOM 0 HH22 ARG A 8 4.018 -10.481 -8.590 1.00 15.54 H new ATOM 118 N GLN A 9 6.805 -2.965 -13.036 1.00 64.01 N ATOM 119 CA GLN A 9 6.462 -2.992 -14.453 1.00 42.20 C ATOM 120 C GLN A 9 7.503 -2.245 -15.280 1.00 5.44 C ATOM 121 O GLN A 9 7.481 -2.285 -16.510 1.00 20.00 O ATOM 122 CB GLN A 9 5.079 -2.377 -14.676 1.00 45.11 C ATOM 123 CG GLN A 9 3.981 -3.035 -13.856 1.00 64.04 C ATOM 124 CD GLN A 9 2.771 -3.404 -14.692 1.00 1.25 C ATOM 125 OE1 GLN A 9 2.807 -3.338 -15.921 1.00 22.44 O ATOM 126 NE2 GLN A 9 1.690 -3.795 -14.027 1.00 52.41 N ATOM 0 H GLN A 9 6.478 -2.137 -12.538 1.00 64.01 H new ATOM 0 HA GLN A 9 6.446 -4.033 -14.777 1.00 42.20 H new ATOM 0 HB2 GLN A 9 5.118 -1.316 -14.430 1.00 45.11 H new ATOM 0 HB3 GLN A 9 4.824 -2.450 -15.733 1.00 45.11 H new ATOM 0 HG2 GLN A 9 4.376 -3.932 -13.380 1.00 64.04 H new ATOM 0 HG3 GLN A 9 3.674 -2.359 -13.058 1.00 64.04 H new ATOM 0 HE21 GLN A 9 1.705 -3.835 -13.008 1.00 52.41 H new ATOM 0 HE22 GLN A 9 0.845 -4.056 -14.535 1.00 52.41 H new ATOM 135 N LYS A 10 8.416 -1.562 -14.596 1.00 14.01 N ATOM 136 CA LYS A 10 9.467 -0.805 -15.266 1.00 32.53 C ATOM 137 C LYS A 10 8.877 0.340 -16.082 1.00 11.21 C ATOM 138 O LYS A 10 9.283 0.580 -17.220 1.00 32.43 O ATOM 139 CB LYS A 10 10.285 -1.725 -16.175 1.00 60.10 C ATOM 140 CG LYS A 10 10.856 -2.937 -15.459 1.00 41.13 C ATOM 141 CD LYS A 10 11.358 -3.980 -16.443 1.00 61.41 C ATOM 142 CE LYS A 10 12.877 -3.984 -16.526 1.00 11.43 C ATOM 143 NZ LYS A 10 13.483 -4.941 -15.559 1.00 71.14 N ATOM 0 H LYS A 10 8.449 -1.518 -13.577 1.00 14.01 H new ATOM 0 HA LYS A 10 10.121 -0.384 -14.502 1.00 32.53 H new ATOM 0 HB2 LYS A 10 9.655 -2.063 -16.998 1.00 60.10 H new ATOM 0 HB3 LYS A 10 11.103 -1.154 -16.614 1.00 60.10 H new ATOM 0 HG2 LYS A 10 11.674 -2.625 -14.809 1.00 41.13 H new ATOM 0 HG3 LYS A 10 10.091 -3.377 -14.820 1.00 41.13 H new ATOM 0 HD2 LYS A 10 11.007 -4.966 -16.140 1.00 61.41 H new ATOM 0 HD3 LYS A 10 10.939 -3.782 -17.430 1.00 61.41 H new ATOM 0 HE2 LYS A 10 13.185 -4.247 -17.538 1.00 11.43 H new ATOM 0 HE3 LYS A 10 13.254 -2.981 -16.329 1.00 11.43 H new ATOM 0 HZ1 LYS A 10 14.519 -4.914 -15.647 1.00 71.14 H new ATOM 0 HZ2 LYS A 10 13.210 -4.676 -14.591 1.00 71.14 H new ATOM 0 HZ3 LYS A 10 13.143 -5.903 -15.763 1.00 71.14 H new ATOM 157 N THR A 11 7.917 1.047 -15.493 1.00 42.44 N ATOM 158 CA THR A 11 7.272 2.168 -16.166 1.00 0.04 C ATOM 159 C THR A 11 7.868 3.497 -15.715 1.00 32.34 C ATOM 160 O THR A 11 7.607 4.541 -16.313 1.00 31.11 O ATOM 161 CB THR A 11 5.754 2.183 -15.902 1.00 45.01 C ATOM 162 OG1 THR A 11 5.438 3.175 -14.919 1.00 32.53 O ATOM 163 CG2 THR A 11 5.274 0.820 -15.428 1.00 21.30 C ATOM 0 H THR A 11 7.569 0.863 -14.552 1.00 42.44 H new ATOM 0 HA THR A 11 7.447 2.039 -17.234 1.00 0.04 H new ATOM 0 HB THR A 11 5.247 2.424 -16.836 1.00 45.01 H new ATOM 0 HG1 THR A 11 4.471 3.180 -14.758 1.00 32.53 H new ATOM 0 HG21 THR A 11 4.200 0.855 -15.248 1.00 21.30 H new ATOM 0 HG22 THR A 11 5.490 0.073 -16.191 1.00 21.30 H new ATOM 0 HG23 THR A 11 5.788 0.554 -14.504 1.00 21.30 H new ATOM 171 N CYS A 12 8.670 3.451 -14.656 1.00 51.22 N ATOM 172 CA CYS A 12 9.304 4.651 -14.124 1.00 52.53 C ATOM 173 C CYS A 12 10.254 4.304 -12.982 1.00 12.13 C ATOM 174 O CYS A 12 10.345 3.149 -12.565 1.00 54.35 O ATOM 175 CB CYS A 12 8.243 5.641 -13.637 1.00 60.34 C ATOM 176 SG CYS A 12 7.917 5.560 -11.847 1.00 22.01 S ATOM 0 H CYS A 12 8.896 2.595 -14.149 1.00 51.22 H new ATOM 0 HA CYS A 12 9.881 5.112 -14.925 1.00 52.53 H new ATOM 0 HB2 CYS A 12 8.560 6.652 -13.892 1.00 60.34 H new ATOM 0 HB3 CYS A 12 7.313 5.454 -14.174 1.00 60.34 H new ATOM 181 N SER A 13 10.959 5.312 -12.479 1.00 4.20 N ATOM 182 CA SER A 13 11.905 5.114 -11.387 1.00 22.50 C ATOM 183 C SER A 13 11.186 4.658 -10.121 1.00 74.43 C ATOM 184 O SER A 13 10.062 5.080 -9.845 1.00 62.33 O ATOM 185 CB SER A 13 12.677 6.405 -11.111 1.00 51.42 C ATOM 186 OG SER A 13 13.748 6.565 -12.026 1.00 33.24 O ATOM 0 H SER A 13 10.893 6.274 -12.810 1.00 4.20 H new ATOM 0 HA SER A 13 12.608 4.336 -11.686 1.00 22.50 H new ATOM 0 HB2 SER A 13 12.002 7.258 -11.183 1.00 51.42 H new ATOM 0 HB3 SER A 13 13.064 6.390 -10.092 1.00 51.42 H new ATOM 0 HG SER A 13 14.225 7.398 -11.829 1.00 33.24 H new ATOM 192 N CYS A 14 11.841 3.792 -9.355 1.00 1.53 N ATOM 193 CA CYS A 14 11.266 3.277 -8.118 1.00 41.21 C ATOM 194 C CYS A 14 11.439 4.278 -6.979 1.00 50.33 C ATOM 195 O CYS A 14 10.469 4.666 -6.327 1.00 63.23 O ATOM 196 CB CYS A 14 11.919 1.945 -7.744 1.00 74.10 C ATOM 197 SG CYS A 14 12.663 1.060 -9.152 1.00 14.21 S ATOM 0 H CYS A 14 12.771 3.432 -9.569 1.00 1.53 H new ATOM 0 HA CYS A 14 10.200 3.119 -8.280 1.00 41.21 H new ATOM 0 HB2 CYS A 14 12.690 2.128 -6.995 1.00 74.10 H new ATOM 0 HB3 CYS A 14 11.170 1.303 -7.280 1.00 74.10 H new ATOM 202 N ARG A 15 12.680 4.693 -6.747 1.00 21.44 N ATOM 203 CA ARG A 15 12.981 5.647 -5.687 1.00 14.54 C ATOM 204 C ARG A 15 12.317 6.993 -5.963 1.00 41.42 C ATOM 205 O ARG A 15 12.382 7.910 -5.143 1.00 33.13 O ATOM 206 CB ARG A 15 14.493 5.831 -5.550 1.00 62.10 C ATOM 207 CG ARG A 15 14.902 6.625 -4.320 1.00 52.54 C ATOM 208 CD ARG A 15 16.123 6.020 -3.646 1.00 70.13 C ATOM 209 NE ARG A 15 16.697 6.916 -2.646 1.00 13.01 N ATOM 210 CZ ARG A 15 17.553 6.521 -1.710 1.00 35.10 C ATOM 211 NH1 ARG A 15 17.932 5.252 -1.647 1.00 0.10 N ATOM 212 NH2 ARG A 15 18.031 7.396 -0.835 1.00 10.02 N ATOM 0 H ARG A 15 13.493 4.383 -7.279 1.00 21.44 H new ATOM 0 HA ARG A 15 12.585 5.250 -4.752 1.00 14.54 H new ATOM 0 HB2 ARG A 15 14.968 4.851 -5.513 1.00 62.10 H new ATOM 0 HB3 ARG A 15 14.871 6.335 -6.439 1.00 62.10 H new ATOM 0 HG2 ARG A 15 15.116 7.655 -4.605 1.00 52.54 H new ATOM 0 HG3 ARG A 15 14.073 6.656 -3.613 1.00 52.54 H new ATOM 0 HD2 ARG A 15 15.846 5.078 -3.172 1.00 70.13 H new ATOM 0 HD3 ARG A 15 16.876 5.789 -4.400 1.00 70.13 H new ATOM 0 HE ARG A 15 16.426 7.899 -2.667 1.00 13.01 H new ATOM 0 HH11 ARG A 15 17.566 4.577 -2.318 1.00 0.10 H new ATOM 0 HH12 ARG A 15 18.589 4.951 -0.927 1.00 0.10 H new ATOM 0 HH21 ARG A 15 17.741 8.373 -0.881 1.00 10.02 H new ATOM 0 HH22 ARG A 15 18.688 7.092 -0.117 1.00 10.02 H new ATOM 226 N LEU A 16 11.680 7.106 -7.124 1.00 23.24 N ATOM 227 CA LEU A 16 11.005 8.340 -7.509 1.00 71.13 C ATOM 228 C LEU A 16 9.965 8.740 -6.468 1.00 10.13 C ATOM 229 O LEU A 16 9.711 9.926 -6.252 1.00 64.43 O ATOM 230 CB LEU A 16 10.337 8.174 -8.875 1.00 61.55 C ATOM 231 CG LEU A 16 8.871 7.739 -8.858 1.00 23.44 C ATOM 232 CD1 LEU A 16 8.711 6.434 -8.093 1.00 60.30 C ATOM 233 CD2 LEU A 16 8.000 8.827 -8.248 1.00 35.41 C ATOM 0 H LEU A 16 11.617 6.358 -7.815 1.00 23.24 H new ATOM 0 HA LEU A 16 11.753 9.130 -7.570 1.00 71.13 H new ATOM 0 HB2 LEU A 16 10.408 9.122 -9.409 1.00 61.55 H new ATOM 0 HB3 LEU A 16 10.906 7.442 -9.448 1.00 61.55 H new ATOM 0 HG LEU A 16 8.548 7.576 -9.886 1.00 23.44 H new ATOM 0 HD11 LEU A 16 7.661 6.140 -8.091 1.00 60.30 H new ATOM 0 HD12 LEU A 16 9.305 5.656 -8.572 1.00 60.30 H new ATOM 0 HD13 LEU A 16 9.051 6.570 -7.066 1.00 60.30 H new ATOM 0 HD21 LEU A 16 6.960 8.501 -8.244 1.00 35.41 H new ATOM 0 HD22 LEU A 16 8.323 9.021 -7.225 1.00 35.41 H new ATOM 0 HD23 LEU A 16 8.092 9.739 -8.837 1.00 35.41 H new ATOM 245 N TYR A 17 9.368 7.744 -5.823 1.00 13.22 N ATOM 246 CA TYR A 17 8.355 7.992 -4.803 1.00 41.04 C ATOM 247 C TYR A 17 8.982 8.584 -3.545 1.00 44.31 C ATOM 248 O TYR A 17 8.404 9.462 -2.905 1.00 23.21 O ATOM 249 CB TYR A 17 7.620 6.696 -4.459 1.00 23.53 C ATOM 250 CG TYR A 17 8.499 5.659 -3.795 1.00 43.44 C ATOM 251 CD1 TYR A 17 8.978 5.849 -2.505 1.00 31.20 C ATOM 252 CD2 TYR A 17 8.850 4.490 -4.459 1.00 42.12 C ATOM 253 CE1 TYR A 17 9.782 4.905 -1.896 1.00 12.14 C ATOM 254 CE2 TYR A 17 9.652 3.540 -3.857 1.00 45.20 C ATOM 255 CZ TYR A 17 10.116 3.752 -2.575 1.00 41.55 C ATOM 256 OH TYR A 17 10.916 2.809 -1.971 1.00 55.34 O ATOM 0 H TYR A 17 9.568 6.757 -5.988 1.00 13.22 H new ATOM 0 HA TYR A 17 7.641 8.711 -5.204 1.00 41.04 H new ATOM 0 HB2 TYR A 17 6.783 6.927 -3.800 1.00 23.53 H new ATOM 0 HB3 TYR A 17 7.200 6.273 -5.372 1.00 23.53 H new ATOM 0 HD1 TYR A 17 8.717 6.750 -1.969 1.00 31.20 H new ATOM 0 HD2 TYR A 17 8.490 4.321 -5.463 1.00 42.12 H new ATOM 0 HE1 TYR A 17 10.147 5.069 -0.893 1.00 12.14 H new ATOM 0 HE2 TYR A 17 9.914 2.636 -4.387 1.00 45.20 H new ATOM 0 HH TYR A 17 11.055 2.057 -2.584 1.00 55.34 H new ATOM 266 N GLU A 18 10.170 8.097 -3.198 1.00 53.21 N ATOM 267 CA GLU A 18 10.876 8.578 -2.016 1.00 61.15 C ATOM 268 C GLU A 18 11.160 10.073 -2.123 1.00 52.51 C ATOM 269 O GLU A 18 11.164 10.789 -1.121 1.00 1.24 O ATOM 270 CB GLU A 18 12.187 7.811 -1.832 1.00 21.25 C ATOM 271 CG GLU A 18 12.193 6.901 -0.615 1.00 4.15 C ATOM 272 CD GLU A 18 13.047 7.444 0.515 1.00 23.30 C ATOM 273 OE1 GLU A 18 14.026 8.164 0.227 1.00 70.53 O ATOM 274 OE2 GLU A 18 12.736 7.148 1.688 1.00 52.31 O ATOM 0 H GLU A 18 10.663 7.371 -3.718 1.00 53.21 H new ATOM 0 HA GLU A 18 10.238 8.408 -1.148 1.00 61.15 H new ATOM 0 HB2 GLU A 18 12.377 7.213 -2.723 1.00 21.25 H new ATOM 0 HB3 GLU A 18 13.007 8.524 -1.746 1.00 21.25 H new ATOM 0 HG2 GLU A 18 11.171 6.767 -0.261 1.00 4.15 H new ATOM 0 HG3 GLU A 18 12.562 5.917 -0.904 1.00 4.15 H new ATOM 281 N LEU A 19 11.397 10.539 -3.344 1.00 61.25 N ATOM 282 CA LEU A 19 11.683 11.949 -3.584 1.00 14.33 C ATOM 283 C LEU A 19 10.563 12.831 -3.040 1.00 41.34 C ATOM 284 O LEU A 19 10.810 13.770 -2.283 1.00 2.44 O ATOM 285 CB LEU A 19 11.869 12.206 -5.080 1.00 74.43 C ATOM 286 CG LEU A 19 13.271 11.952 -5.636 1.00 14.55 C ATOM 287 CD1 LEU A 19 13.422 10.501 -6.062 1.00 32.40 C ATOM 288 CD2 LEU A 19 13.559 12.886 -6.802 1.00 74.24 C ATOM 0 H LEU A 19 11.397 9.960 -4.184 1.00 61.25 H new ATOM 0 HA LEU A 19 12.606 12.201 -3.062 1.00 14.33 H new ATOM 0 HB2 LEU A 19 11.164 11.579 -5.626 1.00 74.43 H new ATOM 0 HB3 LEU A 19 11.600 13.242 -5.286 1.00 74.43 H new ATOM 0 HG LEU A 19 13.996 12.154 -4.847 1.00 14.55 H new ATOM 0 HD11 LEU A 19 14.426 10.340 -6.455 1.00 32.40 H new ATOM 0 HD12 LEU A 19 13.260 9.851 -5.202 1.00 32.40 H new ATOM 0 HD13 LEU A 19 12.689 10.270 -6.835 1.00 32.40 H new ATOM 0 HD21 LEU A 19 14.561 12.691 -7.185 1.00 74.24 H new ATOM 0 HD22 LEU A 19 12.829 12.716 -7.593 1.00 74.24 H new ATOM 0 HD23 LEU A 19 13.494 13.920 -6.464 1.00 74.24 H new ATOM 300 N LEU A 20 9.331 12.522 -3.430 1.00 44.25 N ATOM 301 CA LEU A 20 8.172 13.285 -2.981 1.00 3.32 C ATOM 302 C LEU A 20 7.753 12.862 -1.577 1.00 31.23 C ATOM 303 O LEU A 20 7.257 13.673 -0.794 1.00 41.32 O ATOM 304 CB LEU A 20 7.006 13.098 -3.952 1.00 75.21 C ATOM 305 CG LEU A 20 7.370 13.039 -5.436 1.00 2.21 C ATOM 306 CD1 LEU A 20 6.819 11.772 -6.071 1.00 42.13 C ATOM 307 CD2 LEU A 20 6.851 14.272 -6.162 1.00 33.51 C ATOM 0 H LEU A 20 9.109 11.748 -4.056 1.00 44.25 H new ATOM 0 HA LEU A 20 8.449 14.339 -2.955 1.00 3.32 H new ATOM 0 HB2 LEU A 20 6.485 12.177 -3.690 1.00 75.21 H new ATOM 0 HB3 LEU A 20 6.301 13.916 -3.804 1.00 75.21 H new ATOM 0 HG LEU A 20 8.456 13.021 -5.524 1.00 2.21 H new ATOM 0 HD11 LEU A 20 7.088 11.748 -7.127 1.00 42.13 H new ATOM 0 HD12 LEU A 20 7.240 10.901 -5.569 1.00 42.13 H new ATOM 0 HD13 LEU A 20 5.734 11.758 -5.973 1.00 42.13 H new ATOM 0 HD21 LEU A 20 7.119 14.213 -7.217 1.00 33.51 H new ATOM 0 HD22 LEU A 20 5.766 14.321 -6.066 1.00 33.51 H new ATOM 0 HD23 LEU A 20 7.295 15.166 -5.724 1.00 33.51 H new ATOM 319 N HIS A 21 7.957 11.586 -1.263 1.00 1.30 N ATOM 320 CA HIS A 21 7.603 11.055 0.049 1.00 52.45 C ATOM 321 C HIS A 21 8.490 11.655 1.135 1.00 12.43 C ATOM 322 O HIS A 21 8.160 11.602 2.319 1.00 10.23 O ATOM 323 CB HIS A 21 7.727 9.532 0.056 1.00 63.41 C ATOM 324 CG HIS A 21 6.458 8.825 -0.308 1.00 13.12 C ATOM 325 ND1 HIS A 21 5.963 7.752 0.403 1.00 1.34 N ATOM 326 CD2 HIS A 21 5.579 9.045 -1.314 1.00 23.30 C ATOM 327 CE1 HIS A 21 4.836 7.341 -0.151 1.00 3.55 C ATOM 328 NE2 HIS A 21 4.581 8.110 -1.194 1.00 70.53 N ATOM 0 H HIS A 21 8.365 10.901 -1.899 1.00 1.30 H new ATOM 0 HA HIS A 21 6.569 11.328 0.258 1.00 52.45 H new ATOM 0 HB2 HIS A 21 8.511 9.237 -0.642 1.00 63.41 H new ATOM 0 HB3 HIS A 21 8.043 9.206 1.047 1.00 63.41 H new ATOM 0 HD2 HIS A 21 5.650 9.813 -2.070 1.00 23.30 H new ATOM 0 HE1 HIS A 21 4.227 6.517 0.191 1.00 3.55 H new ATOM 0 HE2 HIS A 21 3.773 8.023 -1.811 1.00 70.53 H new ATOM 336 N GLY A 22 9.618 12.226 0.724 1.00 63.33 N ATOM 337 CA GLY A 22 10.536 12.826 1.674 1.00 15.45 C ATOM 338 C GLY A 22 10.538 14.340 1.600 1.00 4.42 C ATOM 339 O GLY A 22 10.695 15.018 2.615 1.00 35.04 O ATOM 0 H GLY A 22 9.913 12.284 -0.251 1.00 63.33 H new ATOM 0 HA2 GLY A 22 10.265 12.515 2.683 1.00 15.45 H new ATOM 0 HA3 GLY A 22 11.543 12.455 1.486 1.00 15.45 H new ATOM 343 N ALA A 23 10.367 14.872 0.394 1.00 11.44 N ATOM 344 CA ALA A 23 10.350 16.316 0.192 1.00 61.23 C ATOM 345 C ALA A 23 8.936 16.872 0.319 1.00 32.45 C ATOM 346 O ALA A 23 8.711 18.069 0.150 1.00 44.23 O ATOM 347 CB ALA A 23 10.935 16.665 -1.169 1.00 24.53 C ATOM 0 H ALA A 23 10.238 14.325 -0.457 1.00 11.44 H new ATOM 0 HA ALA A 23 10.963 16.773 0.968 1.00 61.23 H new ATOM 0 HB1 ALA A 23 10.916 17.746 -1.307 1.00 24.53 H new ATOM 0 HB2 ALA A 23 11.964 16.310 -1.225 1.00 24.53 H new ATOM 0 HB3 ALA A 23 10.344 16.189 -1.952 1.00 24.53 H new ATOM 353 N GLY A 24 7.984 15.993 0.619 1.00 21.33 N ATOM 354 CA GLY A 24 6.603 16.415 0.764 1.00 62.03 C ATOM 355 C GLY A 24 5.637 15.494 0.045 1.00 42.44 C ATOM 356 O GLY A 24 5.342 15.692 -1.133 1.00 70.52 O ATOM 0 H GLY A 24 8.145 14.996 0.764 1.00 21.33 H new ATOM 0 HA2 GLY A 24 6.346 16.451 1.823 1.00 62.03 H new ATOM 0 HA3 GLY A 24 6.493 17.427 0.375 1.00 62.03 H new ATOM 360 N ASN A 25 5.145 14.485 0.755 1.00 71.52 N ATOM 361 CA ASN A 25 4.208 13.528 0.176 1.00 41.31 C ATOM 362 C ASN A 25 2.896 14.211 -0.199 1.00 21.20 C ATOM 363 O ASN A 25 2.205 13.786 -1.125 1.00 70.53 O ATOM 364 CB ASN A 25 3.940 12.387 1.159 1.00 75.02 C ATOM 365 CG ASN A 25 2.928 11.391 0.626 1.00 55.11 C ATOM 366 OD1 ASN A 25 2.938 11.051 -0.557 1.00 43.23 O ATOM 367 ND2 ASN A 25 2.046 10.919 1.500 1.00 60.35 N ATOM 0 H ASN A 25 5.379 14.308 1.732 1.00 71.52 H new ATOM 0 HA ASN A 25 4.656 13.120 -0.730 1.00 41.31 H new ATOM 0 HB2 ASN A 25 4.875 11.870 1.376 1.00 75.02 H new ATOM 0 HB3 ASN A 25 3.578 12.800 2.101 1.00 75.02 H new ATOM 0 HD21 ASN A 25 1.340 10.247 1.200 1.00 60.35 H new ATOM 0 HD22 ASN A 25 2.075 11.229 2.471 1.00 60.35 H new ATOM 374 N HIS A 26 2.559 15.272 0.527 1.00 42.43 N ATOM 375 CA HIS A 26 1.331 16.015 0.270 1.00 55.32 C ATOM 376 C HIS A 26 1.354 16.640 -1.122 1.00 43.00 C ATOM 377 O HIS A 26 0.310 16.836 -1.743 1.00 30.31 O ATOM 378 CB HIS A 26 1.137 17.103 1.327 1.00 51.25 C ATOM 379 CG HIS A 26 0.470 16.614 2.575 1.00 74.42 C ATOM 380 ND1 HIS A 26 -0.867 16.821 2.845 1.00 44.21 N ATOM 381 CD2 HIS A 26 0.962 15.921 3.628 1.00 34.24 C ATOM 382 CE1 HIS A 26 -1.167 16.279 4.011 1.00 32.23 C ATOM 383 NE2 HIS A 26 -0.075 15.726 4.507 1.00 32.53 N ATOM 0 H HIS A 26 3.119 15.636 1.298 1.00 42.43 H new ATOM 0 HA HIS A 26 0.496 15.316 0.321 1.00 55.32 H new ATOM 0 HB2 HIS A 26 2.109 17.524 1.585 1.00 51.25 H new ATOM 0 HB3 HIS A 26 0.543 17.911 0.900 1.00 51.25 H new ATOM 0 HD2 HIS A 26 1.980 15.584 3.754 1.00 34.24 H new ATOM 0 HE1 HIS A 26 -2.140 16.287 4.480 1.00 32.23 H new ATOM 0 HE2 HIS A 26 -0.012 15.234 5.398 1.00 32.53 H new ATOM 391 N ALA A 27 2.553 16.951 -1.605 1.00 55.42 N ATOM 392 CA ALA A 27 2.712 17.553 -2.923 1.00 60.44 C ATOM 393 C ALA A 27 2.088 16.677 -4.005 1.00 40.41 C ATOM 394 O ALA A 27 1.499 17.181 -4.961 1.00 30.00 O ATOM 395 CB ALA A 27 4.185 17.792 -3.220 1.00 21.42 C ATOM 0 H ALA A 27 3.428 16.796 -1.103 1.00 55.42 H new ATOM 0 HA ALA A 27 2.193 18.511 -2.923 1.00 60.44 H new ATOM 0 HB1 ALA A 27 4.289 18.242 -4.207 1.00 21.42 H new ATOM 0 HB2 ALA A 27 4.603 18.463 -2.470 1.00 21.42 H new ATOM 0 HB3 ALA A 27 4.720 16.842 -3.196 1.00 21.42 H new ATOM 401 N ALA A 28 2.222 15.365 -3.848 1.00 30.52 N ATOM 402 CA ALA A 28 1.670 14.420 -4.811 1.00 30.55 C ATOM 403 C ALA A 28 0.204 14.124 -4.511 1.00 42.02 C ATOM 404 O ALA A 28 -0.580 13.845 -5.417 1.00 32.52 O ATOM 405 CB ALA A 28 2.481 13.132 -4.811 1.00 33.05 C ATOM 0 H ALA A 28 2.708 14.932 -3.063 1.00 30.52 H new ATOM 0 HA ALA A 28 1.727 14.873 -5.801 1.00 30.55 H new ATOM 0 HB1 ALA A 28 2.058 12.435 -5.535 1.00 33.05 H new ATOM 0 HB2 ALA A 28 3.514 13.352 -5.081 1.00 33.05 H new ATOM 0 HB3 ALA A 28 2.453 12.684 -3.817 1.00 33.05 H new ATOM 411 N GLY A 29 -0.159 14.187 -3.234 1.00 3.14 N ATOM 412 CA GLY A 29 -1.530 13.923 -2.838 1.00 62.20 C ATOM 413 C GLY A 29 -2.477 15.031 -3.254 1.00 20.23 C ATOM 414 O GLY A 29 -3.638 14.776 -3.575 1.00 61.34 O ATOM 0 H GLY A 29 0.472 14.416 -2.466 1.00 3.14 H new ATOM 0 HA2 GLY A 29 -1.858 12.983 -3.281 1.00 62.20 H new ATOM 0 HA3 GLY A 29 -1.575 13.798 -1.756 1.00 62.20 H new ATOM 418 N ILE A 30 -1.982 16.264 -3.246 1.00 32.02 N ATOM 419 CA ILE A 30 -2.793 17.414 -3.624 1.00 53.44 C ATOM 420 C ILE A 30 -2.769 17.631 -5.134 1.00 34.03 C ATOM 421 O ILE A 30 -3.805 17.878 -5.753 1.00 10.50 O ATOM 422 CB ILE A 30 -2.310 18.699 -2.925 1.00 61.41 C ATOM 423 CG1 ILE A 30 -2.716 18.686 -1.450 1.00 30.20 C ATOM 424 CG2 ILE A 30 -2.873 19.927 -3.625 1.00 32.44 C ATOM 425 CD1 ILE A 30 -2.693 17.307 -0.829 1.00 24.23 C ATOM 0 H ILE A 30 -1.024 16.492 -2.982 1.00 32.02 H new ATOM 0 HA ILE A 30 -3.813 17.199 -3.306 1.00 53.44 H new ATOM 0 HB ILE A 30 -1.222 18.740 -2.983 1.00 61.41 H new ATOM 0 HG12 ILE A 30 -2.045 19.338 -0.891 1.00 30.20 H new ATOM 0 HG13 ILE A 30 -3.719 19.102 -1.354 1.00 30.20 H new ATOM 0 HG21 ILE A 30 -2.523 20.827 -3.119 1.00 32.44 H new ATOM 0 HG22 ILE A 30 -2.538 19.940 -4.662 1.00 32.44 H new ATOM 0 HG23 ILE A 30 -3.962 19.895 -3.596 1.00 32.44 H new ATOM 0 HD11 ILE A 30 -2.992 17.374 0.217 1.00 24.23 H new ATOM 0 HD12 ILE A 30 -3.385 16.656 -1.363 1.00 24.23 H new ATOM 0 HD13 ILE A 30 -1.686 16.896 -0.893 1.00 24.23 H new ATOM 437 N LEU A 31 -1.582 17.535 -5.721 1.00 23.32 N ATOM 438 CA LEU A 31 -1.422 17.718 -7.159 1.00 51.12 C ATOM 439 C LEU A 31 -2.226 16.678 -7.933 1.00 51.42 C ATOM 440 O LEU A 31 -2.702 16.941 -9.038 1.00 45.35 O ATOM 441 CB LEU A 31 0.056 17.627 -7.544 1.00 74.21 C ATOM 442 CG LEU A 31 0.610 16.216 -7.747 1.00 44.51 C ATOM 443 CD1 LEU A 31 0.099 15.624 -9.051 1.00 44.54 C ATOM 444 CD2 LEU A 31 2.132 16.234 -7.727 1.00 71.11 C ATOM 0 H LEU A 31 -0.715 17.331 -5.223 1.00 23.32 H new ATOM 0 HA LEU A 31 -1.798 18.708 -7.418 1.00 51.12 H new ATOM 0 HB2 LEU A 31 0.207 18.191 -8.464 1.00 74.21 H new ATOM 0 HB3 LEU A 31 0.644 18.119 -6.769 1.00 74.21 H new ATOM 0 HG LEU A 31 0.262 15.588 -6.927 1.00 44.51 H new ATOM 0 HD11 LEU A 31 0.504 14.620 -9.178 1.00 44.54 H new ATOM 0 HD12 LEU A 31 -0.990 15.576 -9.027 1.00 44.54 H new ATOM 0 HD13 LEU A 31 0.416 16.251 -9.884 1.00 44.54 H new ATOM 0 HD21 LEU A 31 2.510 15.222 -7.873 1.00 71.11 H new ATOM 0 HD22 LEU A 31 2.499 16.877 -8.527 1.00 71.11 H new ATOM 0 HD23 LEU A 31 2.479 16.616 -6.767 1.00 71.11 H new ATOM 456 N THR A 32 -2.377 15.496 -7.345 1.00 23.24 N ATOM 457 CA THR A 32 -3.124 14.417 -7.978 1.00 30.42 C ATOM 458 C THR A 32 -4.618 14.549 -7.706 1.00 30.15 C ATOM 459 O THR A 32 -5.441 14.386 -8.608 1.00 22.04 O ATOM 460 CB THR A 32 -2.644 13.038 -7.487 1.00 34.34 C ATOM 461 OG1 THR A 32 -3.304 12.000 -8.220 1.00 71.20 O ATOM 462 CG2 THR A 32 -2.918 12.868 -6.000 1.00 22.31 C ATOM 0 H THR A 32 -1.991 15.262 -6.430 1.00 23.24 H new ATOM 0 HA THR A 32 -2.945 14.495 -9.050 1.00 30.42 H new ATOM 0 HB THR A 32 -1.569 12.972 -7.653 1.00 34.34 H new ATOM 0 HG1 THR A 32 -2.992 11.127 -7.903 1.00 71.20 H new ATOM 0 HG21 THR A 32 -2.571 11.887 -5.676 1.00 22.31 H new ATOM 0 HG22 THR A 32 -2.391 13.642 -5.442 1.00 22.31 H new ATOM 0 HG23 THR A 32 -3.989 12.953 -5.815 1.00 22.31 H new ATOM 470 N LEU A 33 -4.963 14.846 -6.458 1.00 31.35 N ATOM 471 CA LEU A 33 -6.360 15.001 -6.066 1.00 41.03 C ATOM 472 C LEU A 33 -7.139 15.775 -7.125 1.00 0.34 C ATOM 473 O LEU A 33 -8.088 15.262 -7.716 1.00 3.25 O ATOM 474 CB LEU A 33 -6.456 15.719 -4.719 1.00 2.10 C ATOM 475 CG LEU A 33 -7.295 15.024 -3.646 1.00 63.11 C ATOM 476 CD1 LEU A 33 -6.564 13.805 -3.104 1.00 75.24 C ATOM 477 CD2 LEU A 33 -7.629 15.992 -2.520 1.00 61.43 C ATOM 0 H LEU A 33 -4.295 14.984 -5.700 1.00 31.35 H new ATOM 0 HA LEU A 33 -6.798 14.007 -5.972 1.00 41.03 H new ATOM 0 HB2 LEU A 33 -5.447 15.856 -4.330 1.00 2.10 H new ATOM 0 HB3 LEU A 33 -6.870 16.713 -4.888 1.00 2.10 H new ATOM 0 HG LEU A 33 -8.228 14.691 -4.100 1.00 63.11 H new ATOM 0 HD11 LEU A 33 -7.176 13.323 -2.342 1.00 75.24 H new ATOM 0 HD12 LEU A 33 -6.376 13.103 -3.916 1.00 75.24 H new ATOM 0 HD13 LEU A 33 -5.615 14.115 -2.666 1.00 75.24 H new ATOM 0 HD21 LEU A 33 -8.226 15.480 -1.765 1.00 61.43 H new ATOM 0 HD22 LEU A 33 -6.707 16.356 -2.067 1.00 61.43 H new ATOM 0 HD23 LEU A 33 -8.194 16.834 -2.920 1.00 61.43 H new HETATM 489 N NH2 A 34 -6.730 17.016 -7.362 1.00 55.32 N TER 492 NH2 A 34