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= -0.64 (180deg=-0.64) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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= -0.489 X(o=-0.49,f=-0.0088) USER MOD Single : A 25 ASN : amide:sc= 0.0415 K(o=0.041,f=-3.1!) USER MOD Single : A 26 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.036) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.112 3.481 4.243 1.00 33.00 N HETATM 2 CA PCA A 1 4.424 3.392 3.613 1.00 55.01 C HETATM 3 CB PCA A 1 5.212 2.638 4.697 1.00 53.44 C HETATM 4 CG PCA A 1 4.611 3.296 5.964 1.00 65.43 C HETATM 5 CD PCA A 1 3.155 3.437 5.533 1.00 72.41 C HETATM 6 OE PCA A 1 2.208 3.485 6.287 1.00 2.42 O HETATM 7 C PCA A 1 4.216 2.734 2.262 1.00 75.44 C HETATM 8 O PCA A 1 4.579 1.592 1.977 1.00 41.31 O HETATM 0 H2 PCA A 1 3.205 3.928 5.177 1.00 33.00 H new HETATM 0 HA PCA A 1 4.974 4.297 3.355 1.00 55.01 H new HETATM 0 HB2 PCA A 1 5.042 1.562 4.665 1.00 53.44 H new HETATM 0 HB3 PCA A 1 6.288 2.793 4.616 1.00 53.44 H new HETATM 0 HG2 PCA A 1 4.723 2.671 6.850 1.00 65.43 H new HETATM 0 HG3 PCA A 1 5.072 4.257 6.191 1.00 65.43 H new ATOM 15 N PRO A 2 3.585 3.524 1.380 1.00 63.11 N ATOM 16 CA PRO A 2 3.279 3.097 0.011 1.00 24.34 C ATOM 17 C PRO A 2 4.532 2.969 -0.850 1.00 35.05 C ATOM 18 O PRO A 2 5.397 3.846 -0.839 1.00 75.13 O ATOM 19 CB PRO A 2 2.379 4.216 -0.517 1.00 2.32 C ATOM 20 CG PRO A 2 2.750 5.413 0.289 1.00 24.12 C ATOM 21 CD PRO A 2 3.123 4.896 1.651 1.00 63.41 C ATOM 0 HA PRO A 2 2.815 2.111 -0.014 1.00 24.34 H new ATOM 0 HB2 PRO A 2 2.544 4.388 -1.581 1.00 2.32 H new ATOM 0 HB3 PRO A 2 1.325 3.967 -0.394 1.00 2.32 H new ATOM 0 HG2 PRO A 2 3.583 5.948 -0.167 1.00 24.12 H new ATOM 0 HG3 PRO A 2 1.918 6.114 0.352 1.00 24.12 H new ATOM 0 HD2 PRO A 2 3.906 5.500 2.110 1.00 63.41 H new ATOM 0 HD3 PRO A 2 2.272 4.906 2.332 1.00 63.41 H new ATOM 29 N LEU A 3 4.622 1.873 -1.594 1.00 65.41 N ATOM 30 CA LEU A 3 5.770 1.630 -2.462 1.00 55.32 C ATOM 31 C LEU A 3 5.522 2.188 -3.860 1.00 40.40 C ATOM 32 O LEU A 3 4.400 2.540 -4.225 1.00 40.11 O ATOM 33 CB LEU A 3 6.065 0.132 -2.544 1.00 33.40 C ATOM 34 CG LEU A 3 5.793 -0.533 -3.894 1.00 34.53 C ATOM 35 CD1 LEU A 3 6.381 -1.935 -3.926 1.00 71.52 C ATOM 36 CD2 LEU A 3 4.298 -0.574 -4.177 1.00 11.42 C ATOM 0 H LEU A 3 3.915 1.138 -1.614 1.00 65.41 H new ATOM 0 HA LEU A 3 6.633 2.141 -2.034 1.00 55.32 H new ATOM 0 HB2 LEU A 3 7.113 -0.026 -2.288 1.00 33.40 H new ATOM 0 HB3 LEU A 3 5.471 -0.377 -1.785 1.00 33.40 H new ATOM 0 HG LEU A 3 6.274 0.059 -4.672 1.00 34.53 H new ATOM 0 HD11 LEU A 3 6.178 -2.393 -4.894 1.00 71.52 H new ATOM 0 HD12 LEU A 3 7.458 -1.881 -3.769 1.00 71.52 H new ATOM 0 HD13 LEU A 3 5.929 -2.537 -3.138 1.00 71.52 H new ATOM 0 HD21 LEU A 3 4.123 -1.050 -5.142 1.00 11.42 H new ATOM 0 HD22 LEU A 3 3.795 -1.143 -3.395 1.00 11.42 H new ATOM 0 HD23 LEU A 3 3.904 0.442 -4.197 1.00 11.42 H new ATOM 48 N PRO A 4 6.593 2.270 -4.663 1.00 43.40 N ATOM 49 CA PRO A 4 6.517 2.782 -6.035 1.00 2.14 C ATOM 50 C PRO A 4 5.769 1.835 -6.966 1.00 62.32 C ATOM 51 O PRO A 4 5.702 0.630 -6.719 1.00 11.50 O ATOM 52 CB PRO A 4 7.985 2.895 -6.453 1.00 3.10 C ATOM 53 CG PRO A 4 8.699 1.900 -5.604 1.00 53.30 C ATOM 54 CD PRO A 4 7.961 1.869 -4.294 1.00 2.20 C ATOM 0 HA PRO A 4 5.971 3.724 -6.089 1.00 2.14 H new ATOM 0 HB2 PRO A 4 8.113 2.675 -7.513 1.00 3.10 H new ATOM 0 HB3 PRO A 4 8.367 3.902 -6.288 1.00 3.10 H new ATOM 0 HG2 PRO A 4 8.702 0.916 -6.074 1.00 53.30 H new ATOM 0 HG3 PRO A 4 9.741 2.187 -5.459 1.00 53.30 H new ATOM 0 HD2 PRO A 4 7.981 0.876 -3.845 1.00 2.20 H new ATOM 0 HD3 PRO A 4 8.399 2.555 -3.570 1.00 2.20 H new ATOM 62 N ASP A 5 5.209 2.386 -8.037 1.00 61.44 N ATOM 63 CA ASP A 5 4.467 1.589 -9.007 1.00 71.33 C ATOM 64 C ASP A 5 5.383 1.104 -10.127 1.00 13.01 C ATOM 65 O ASP A 5 5.359 -0.070 -10.499 1.00 11.42 O ATOM 66 CB ASP A 5 3.313 2.404 -9.593 1.00 34.14 C ATOM 67 CG ASP A 5 2.911 3.562 -8.701 1.00 3.24 C ATOM 68 OD1 ASP A 5 2.438 3.306 -7.574 1.00 3.53 O ATOM 69 OD2 ASP A 5 3.069 4.725 -9.130 1.00 23.52 O ATOM 0 H ASP A 5 5.255 3.381 -8.256 1.00 61.44 H new ATOM 0 HA ASP A 5 4.062 0.719 -8.491 1.00 71.33 H new ATOM 0 HB2 ASP A 5 3.602 2.787 -10.572 1.00 34.14 H new ATOM 0 HB3 ASP A 5 2.453 1.752 -9.747 1.00 34.14 H new ATOM 74 N CYS A 6 6.189 2.015 -10.662 1.00 15.45 N ATOM 75 CA CYS A 6 7.111 1.683 -11.740 1.00 25.52 C ATOM 76 C CYS A 6 8.068 0.572 -11.314 1.00 11.41 C ATOM 77 O CYS A 6 8.735 -0.042 -12.147 1.00 54.34 O ATOM 78 CB CYS A 6 7.905 2.921 -12.160 1.00 62.05 C ATOM 79 SG CYS A 6 9.611 2.962 -11.524 1.00 4.45 S ATOM 0 H CYS A 6 6.222 2.990 -10.365 1.00 15.45 H new ATOM 0 HA CYS A 6 6.526 1.330 -12.589 1.00 25.52 H new ATOM 0 HB2 CYS A 6 7.933 2.969 -13.249 1.00 62.05 H new ATOM 0 HB3 CYS A 6 7.379 3.811 -11.815 1.00 62.05 H new ATOM 84 N CYS A 7 8.130 0.320 -10.011 1.00 34.03 N ATOM 85 CA CYS A 7 9.004 -0.715 -9.472 1.00 74.34 C ATOM 86 C CYS A 7 8.327 -2.082 -9.528 1.00 53.24 C ATOM 87 O CYS A 7 8.994 -3.114 -9.598 1.00 71.14 O ATOM 88 CB CYS A 7 9.392 -0.385 -8.030 1.00 32.02 C ATOM 89 SG CYS A 7 10.885 -1.250 -7.445 1.00 13.20 S ATOM 0 H CYS A 7 7.585 0.819 -9.308 1.00 34.03 H new ATOM 0 HA CYS A 7 9.905 -0.749 -10.084 1.00 74.34 H new ATOM 0 HB2 CYS A 7 9.551 0.690 -7.945 1.00 32.02 H new ATOM 0 HB3 CYS A 7 8.559 -0.637 -7.374 1.00 32.02 H new ATOM 94 N ARG A 8 6.998 -2.079 -9.497 1.00 60.53 N ATOM 95 CA ARG A 8 6.231 -3.318 -9.544 1.00 34.25 C ATOM 96 C ARG A 8 6.124 -3.839 -10.974 1.00 5.11 C ATOM 97 O ARG A 8 6.093 -5.048 -11.203 1.00 55.40 O ATOM 98 CB ARG A 8 4.832 -3.098 -8.964 1.00 72.44 C ATOM 99 CG ARG A 8 4.724 -3.438 -7.487 1.00 2.23 C ATOM 100 CD ARG A 8 3.275 -3.475 -7.028 1.00 31.41 C ATOM 101 NE ARG A 8 2.637 -2.165 -7.123 1.00 34.22 N ATOM 102 CZ ARG A 8 1.320 -1.986 -7.109 1.00 24.31 C ATOM 103 NH1 ARG A 8 0.507 -3.028 -7.004 1.00 64.41 N ATOM 104 NH2 ARG A 8 0.815 -0.763 -7.200 1.00 10.35 N ATOM 0 H ARG A 8 6.431 -1.233 -9.440 1.00 60.53 H new ATOM 0 HA ARG A 8 6.754 -4.062 -8.944 1.00 34.25 H new ATOM 0 HB2 ARG A 8 4.547 -2.056 -9.110 1.00 72.44 H new ATOM 0 HB3 ARG A 8 4.118 -3.705 -9.521 1.00 72.44 H new ATOM 0 HG2 ARG A 8 5.191 -4.405 -7.300 1.00 2.23 H new ATOM 0 HG3 ARG A 8 5.273 -2.701 -6.902 1.00 2.23 H new ATOM 0 HD2 ARG A 8 2.721 -4.193 -7.633 1.00 31.41 H new ATOM 0 HD3 ARG A 8 3.230 -3.826 -5.997 1.00 31.41 H new ATOM 0 HE ARG A 8 3.235 -1.342 -7.205 1.00 34.22 H new ATOM 0 HH11 ARG A 8 0.892 -3.970 -6.934 1.00 64.41 H new ATOM 0 HH12 ARG A 8 -0.503 -2.888 -6.993 1.00 64.41 H new ATOM 0 HH21 ARG A 8 1.437 0.041 -7.281 1.00 10.35 H new ATOM 0 HH22 ARG A 8 -0.196 -0.626 -7.189 1.00 10.35 H new ATOM 118 N GLN A 9 6.070 -2.918 -11.931 1.00 32.22 N ATOM 119 CA GLN A 9 5.966 -3.285 -13.338 1.00 70.12 C ATOM 120 C GLN A 9 7.335 -3.263 -14.009 1.00 44.20 C ATOM 121 O GLN A 9 7.479 -3.663 -15.165 1.00 4.25 O ATOM 122 CB GLN A 9 5.013 -2.335 -14.066 1.00 20.23 C ATOM 123 CG GLN A 9 3.605 -2.329 -13.492 1.00 42.43 C ATOM 124 CD GLN A 9 2.543 -2.550 -14.551 1.00 12.51 C ATOM 125 OE1 GLN A 9 2.291 -3.681 -14.968 1.00 0.53 O ATOM 126 NE2 GLN A 9 1.912 -1.467 -14.992 1.00 63.31 N ATOM 0 H GLN A 9 6.097 -1.913 -11.758 1.00 32.22 H new ATOM 0 HA GLN A 9 5.570 -4.299 -13.394 1.00 70.12 H new ATOM 0 HB2 GLN A 9 5.418 -1.324 -14.024 1.00 20.23 H new ATOM 0 HB3 GLN A 9 4.966 -2.616 -15.118 1.00 20.23 H new ATOM 0 HG2 GLN A 9 3.523 -3.107 -12.733 1.00 42.43 H new ATOM 0 HG3 GLN A 9 3.424 -1.377 -12.994 1.00 42.43 H new ATOM 0 HE21 GLN A 9 2.153 -0.549 -14.619 1.00 63.31 H new ATOM 0 HE22 GLN A 9 1.187 -1.554 -15.704 1.00 63.31 H new ATOM 135 N LYS A 10 8.340 -2.792 -13.277 1.00 74.31 N ATOM 136 CA LYS A 10 9.699 -2.718 -13.800 1.00 32.02 C ATOM 137 C LYS A 10 9.757 -1.833 -15.041 1.00 32.30 C ATOM 138 O LYS A 10 10.399 -2.179 -16.033 1.00 41.34 O ATOM 139 CB LYS A 10 10.216 -4.119 -14.135 1.00 33.05 C ATOM 140 CG LYS A 10 10.797 -4.854 -12.939 1.00 63.35 C ATOM 141 CD LYS A 10 11.629 -6.050 -13.371 1.00 64.15 C ATOM 142 CE LYS A 10 12.277 -6.739 -12.180 1.00 14.44 C ATOM 143 NZ LYS A 10 13.698 -6.330 -12.008 1.00 24.40 N ATOM 0 H LYS A 10 8.238 -2.456 -12.319 1.00 74.31 H new ATOM 0 HA LYS A 10 10.334 -2.278 -13.031 1.00 32.02 H new ATOM 0 HB2 LYS A 10 9.400 -4.709 -14.552 1.00 33.05 H new ATOM 0 HB3 LYS A 10 10.980 -4.040 -14.909 1.00 33.05 H new ATOM 0 HG2 LYS A 10 11.415 -4.171 -12.356 1.00 63.35 H new ATOM 0 HG3 LYS A 10 9.989 -5.188 -12.288 1.00 63.35 H new ATOM 0 HD2 LYS A 10 10.997 -6.760 -13.904 1.00 64.15 H new ATOM 0 HD3 LYS A 10 12.401 -5.725 -14.068 1.00 64.15 H new ATOM 0 HE2 LYS A 10 11.719 -6.501 -11.275 1.00 14.44 H new ATOM 0 HE3 LYS A 10 12.224 -7.820 -12.312 1.00 14.44 H new ATOM 0 HZ1 LYS A 10 14.104 -6.821 -11.186 1.00 24.40 H new ATOM 0 HZ2 LYS A 10 14.237 -6.580 -12.862 1.00 24.40 H new ATOM 0 HZ3 LYS A 10 13.748 -5.302 -11.856 1.00 24.40 H new ATOM 157 N THR A 11 9.083 -0.689 -14.979 1.00 10.13 N ATOM 158 CA THR A 11 9.058 0.245 -16.097 1.00 3.40 C ATOM 159 C THR A 11 10.035 1.394 -15.875 1.00 45.13 C ATOM 160 O THR A 11 10.315 2.170 -16.790 1.00 12.45 O ATOM 161 CB THR A 11 7.647 0.822 -16.316 1.00 51.02 C ATOM 162 OG1 THR A 11 7.581 2.160 -15.811 1.00 53.45 O ATOM 163 CG2 THR A 11 6.598 -0.038 -15.627 1.00 40.30 C ATOM 0 H THR A 11 8.547 -0.387 -14.165 1.00 10.13 H new ATOM 0 HA THR A 11 9.355 -0.315 -16.983 1.00 3.40 H new ATOM 0 HB THR A 11 7.443 0.828 -17.387 1.00 51.02 H new ATOM 0 HG1 THR A 11 6.681 2.520 -15.956 1.00 53.45 H new ATOM 0 HG21 THR A 11 5.609 0.389 -15.796 1.00 40.30 H new ATOM 0 HG22 THR A 11 6.631 -1.048 -16.035 1.00 40.30 H new ATOM 0 HG23 THR A 11 6.801 -0.072 -14.557 1.00 40.30 H new ATOM 171 N CYS A 12 10.553 1.497 -14.656 1.00 5.20 N ATOM 172 CA CYS A 12 11.500 2.551 -14.313 1.00 45.45 C ATOM 173 C CYS A 12 12.133 2.292 -12.949 1.00 51.21 C ATOM 174 O CYS A 12 11.765 1.346 -12.252 1.00 51.54 O ATOM 175 CB CYS A 12 10.802 3.913 -14.314 1.00 23.21 C ATOM 176 SG CYS A 12 10.344 4.514 -12.656 1.00 71.25 S ATOM 0 H CYS A 12 10.333 0.863 -13.888 1.00 5.20 H new ATOM 0 HA CYS A 12 12.289 2.554 -15.065 1.00 45.45 H new ATOM 0 HB2 CYS A 12 11.457 4.645 -14.786 1.00 23.21 H new ATOM 0 HB3 CYS A 12 9.903 3.848 -14.927 1.00 23.21 H new ATOM 181 N SER A 13 13.086 3.139 -12.574 1.00 42.34 N ATOM 182 CA SER A 13 13.773 3.001 -11.295 1.00 74.54 C ATOM 183 C SER A 13 12.826 3.295 -10.136 1.00 12.21 C ATOM 184 O SER A 13 11.900 4.097 -10.263 1.00 42.32 O ATOM 185 CB SER A 13 14.979 3.940 -11.235 1.00 74.12 C ATOM 186 OG SER A 13 15.961 3.570 -12.187 1.00 22.11 O ATOM 0 H SER A 13 13.400 3.929 -13.138 1.00 42.34 H new ATOM 0 HA SER A 13 14.120 1.971 -11.206 1.00 74.54 H new ATOM 0 HB2 SER A 13 14.656 4.964 -11.420 1.00 74.12 H new ATOM 0 HB3 SER A 13 15.411 3.918 -10.235 1.00 74.12 H new ATOM 0 HG SER A 13 16.721 4.186 -12.130 1.00 22.11 H new ATOM 192 N CYS A 14 13.064 2.640 -9.004 1.00 44.55 N ATOM 193 CA CYS A 14 12.234 2.830 -7.821 1.00 43.11 C ATOM 194 C CYS A 14 12.876 3.828 -6.861 1.00 32.31 C ATOM 195 O CYS A 14 12.596 3.819 -5.662 1.00 22.30 O ATOM 196 CB CYS A 14 12.010 1.494 -7.111 1.00 32.24 C ATOM 197 SG CYS A 14 12.346 0.034 -8.148 1.00 4.53 S ATOM 0 H CYS A 14 13.826 1.973 -8.882 1.00 44.55 H new ATOM 0 HA CYS A 14 11.272 3.229 -8.142 1.00 43.11 H new ATOM 0 HB2 CYS A 14 12.647 1.453 -6.228 1.00 32.24 H new ATOM 0 HB3 CYS A 14 10.978 1.449 -6.762 1.00 32.24 H new ATOM 202 N ARG A 15 13.737 4.687 -7.397 1.00 34.31 N ATOM 203 CA ARG A 15 14.419 5.690 -6.588 1.00 75.03 C ATOM 204 C ARG A 15 13.923 7.092 -6.930 1.00 44.23 C ATOM 205 O ARG A 15 14.144 8.041 -6.177 1.00 4.31 O ATOM 206 CB ARG A 15 15.931 5.606 -6.801 1.00 61.43 C ATOM 207 CG ARG A 15 16.423 4.205 -7.128 1.00 31.03 C ATOM 208 CD ARG A 15 17.566 3.789 -6.215 1.00 10.11 C ATOM 209 NE ARG A 15 17.874 2.367 -6.336 1.00 73.35 N ATOM 210 CZ ARG A 15 18.513 1.839 -7.374 1.00 41.25 C ATOM 211 NH1 ARG A 15 18.911 2.613 -8.375 1.00 73.32 N ATOM 212 NH2 ARG A 15 18.757 0.535 -7.413 1.00 15.35 N ATOM 0 H ARG A 15 13.979 4.708 -8.388 1.00 34.31 H new ATOM 0 HA ARG A 15 14.195 5.489 -5.540 1.00 75.03 H new ATOM 0 HB2 ARG A 15 16.213 6.279 -7.610 1.00 61.43 H new ATOM 0 HB3 ARG A 15 16.436 5.959 -5.902 1.00 61.43 H new ATOM 0 HG2 ARG A 15 15.600 3.497 -7.029 1.00 31.03 H new ATOM 0 HG3 ARG A 15 16.753 4.167 -8.166 1.00 31.03 H new ATOM 0 HD2 ARG A 15 18.454 4.374 -6.456 1.00 10.11 H new ATOM 0 HD3 ARG A 15 17.305 4.017 -5.181 1.00 10.11 H new ATOM 0 HE ARG A 15 17.583 1.745 -5.582 1.00 73.35 H new ATOM 0 HH11 ARG A 15 18.727 3.616 -8.349 1.00 73.32 H new ATOM 0 HH12 ARG A 15 19.402 2.205 -9.171 1.00 73.32 H new ATOM 0 HH21 ARG A 15 18.454 -0.064 -6.645 1.00 15.35 H new ATOM 0 HH22 ARG A 15 19.248 0.132 -8.211 1.00 15.35 H new ATOM 226 N LEU A 16 13.253 7.215 -8.071 1.00 5.42 N ATOM 227 CA LEU A 16 12.727 8.502 -8.514 1.00 31.23 C ATOM 228 C LEU A 16 11.496 8.895 -7.703 1.00 23.13 C ATOM 229 O LEU A 16 11.247 10.077 -7.467 1.00 41.44 O ATOM 230 CB LEU A 16 12.375 8.446 -10.001 1.00 40.33 C ATOM 231 CG LEU A 16 12.038 7.063 -10.560 1.00 43.42 C ATOM 232 CD1 LEU A 16 10.922 6.419 -9.754 1.00 14.04 C ATOM 233 CD2 LEU A 16 11.650 7.161 -12.028 1.00 41.53 C ATOM 0 H LEU A 16 13.061 6.440 -8.706 1.00 5.42 H new ATOM 0 HA LEU A 16 13.499 9.256 -8.357 1.00 31.23 H new ATOM 0 HB2 LEU A 16 11.524 9.104 -10.177 1.00 40.33 H new ATOM 0 HB3 LEU A 16 13.214 8.850 -10.568 1.00 40.33 H new ATOM 0 HG LEU A 16 12.925 6.434 -10.480 1.00 43.42 H new ATOM 0 HD11 LEU A 16 10.696 5.436 -10.167 1.00 14.04 H new ATOM 0 HD12 LEU A 16 11.237 6.313 -8.716 1.00 14.04 H new ATOM 0 HD13 LEU A 16 10.031 7.046 -9.801 1.00 14.04 H new ATOM 0 HD21 LEU A 16 11.414 6.167 -12.409 1.00 41.53 H new ATOM 0 HD22 LEU A 16 10.778 7.806 -12.131 1.00 41.53 H new ATOM 0 HD23 LEU A 16 12.480 7.579 -12.597 1.00 41.53 H new ATOM 245 N TYR A 17 10.732 7.896 -7.276 1.00 74.03 N ATOM 246 CA TYR A 17 9.527 8.137 -6.491 1.00 53.14 C ATOM 247 C TYR A 17 9.877 8.658 -5.101 1.00 44.10 C ATOM 248 O TYR A 17 9.174 9.502 -4.548 1.00 12.44 O ATOM 249 CB TYR A 17 8.704 6.853 -6.374 1.00 54.14 C ATOM 250 CG TYR A 17 9.065 6.009 -5.173 1.00 44.21 C ATOM 251 CD1 TYR A 17 10.362 5.542 -4.993 1.00 13.21 C ATOM 252 CD2 TYR A 17 8.111 5.678 -4.219 1.00 64.11 C ATOM 253 CE1 TYR A 17 10.697 4.770 -3.897 1.00 50.33 C ATOM 254 CE2 TYR A 17 8.438 4.908 -3.120 1.00 31.12 C ATOM 255 CZ TYR A 17 9.732 4.456 -2.963 1.00 52.34 C ATOM 256 OH TYR A 17 10.061 3.688 -1.870 1.00 73.34 O ATOM 0 H TYR A 17 10.926 6.912 -7.460 1.00 74.03 H new ATOM 0 HA TYR A 17 8.935 8.895 -7.005 1.00 53.14 H new ATOM 0 HB2 TYR A 17 7.647 7.113 -6.320 1.00 54.14 H new ATOM 0 HB3 TYR A 17 8.841 6.260 -7.278 1.00 54.14 H new ATOM 0 HD1 TYR A 17 11.120 5.787 -5.722 1.00 13.21 H new ATOM 0 HD2 TYR A 17 7.097 6.029 -4.339 1.00 64.11 H new ATOM 0 HE1 TYR A 17 11.709 4.414 -3.772 1.00 50.33 H new ATOM 0 HE2 TYR A 17 7.684 4.661 -2.387 1.00 31.12 H new ATOM 0 HH TYR A 17 9.267 3.560 -1.310 1.00 73.34 H new ATOM 266 N GLU A 18 10.971 8.148 -4.543 1.00 41.05 N ATOM 267 CA GLU A 18 11.416 8.561 -3.218 1.00 12.53 C ATOM 268 C GLU A 18 11.697 10.061 -3.181 1.00 64.23 C ATOM 269 O GLU A 18 11.488 10.719 -2.161 1.00 75.05 O ATOM 270 CB GLU A 18 12.671 7.786 -2.811 1.00 75.24 C ATOM 271 CG GLU A 18 12.504 6.987 -1.530 1.00 33.42 C ATOM 272 CD GLU A 18 12.326 7.870 -0.310 1.00 52.24 C ATOM 273 OE1 GLU A 18 11.355 8.655 -0.282 1.00 71.20 O ATOM 274 OE2 GLU A 18 13.158 7.776 0.616 1.00 1.20 O ATOM 0 H GLU A 18 11.565 7.448 -4.988 1.00 41.05 H new ATOM 0 HA GLU A 18 10.617 8.341 -2.510 1.00 12.53 H new ATOM 0 HB2 GLU A 18 12.947 7.108 -3.619 1.00 75.24 H new ATOM 0 HB3 GLU A 18 13.496 8.487 -2.687 1.00 75.24 H new ATOM 0 HG2 GLU A 18 11.640 6.329 -1.627 1.00 33.42 H new ATOM 0 HG3 GLU A 18 13.376 6.349 -1.388 1.00 33.42 H new ATOM 281 N LEU A 19 12.174 10.594 -4.300 1.00 43.45 N ATOM 282 CA LEU A 19 12.486 12.016 -4.398 1.00 52.20 C ATOM 283 C LEU A 19 11.262 12.866 -4.070 1.00 70.51 C ATOM 284 O LEU A 19 11.333 13.789 -3.258 1.00 44.34 O ATOM 285 CB LEU A 19 12.993 12.352 -5.802 1.00 13.24 C ATOM 286 CG LEU A 19 14.475 12.082 -6.062 1.00 50.14 C ATOM 287 CD1 LEU A 19 14.681 10.654 -6.544 1.00 13.24 C ATOM 288 CD2 LEU A 19 15.027 13.073 -7.076 1.00 44.43 C ATOM 0 H LEU A 19 12.353 10.063 -5.152 1.00 43.45 H new ATOM 0 HA LEU A 19 13.268 12.242 -3.673 1.00 52.20 H new ATOM 0 HB2 LEU A 19 12.408 11.782 -6.524 1.00 13.24 H new ATOM 0 HB3 LEU A 19 12.797 13.407 -5.995 1.00 13.24 H new ATOM 0 HG LEU A 19 15.018 12.210 -5.125 1.00 50.14 H new ATOM 0 HD11 LEU A 19 15.742 10.480 -6.724 1.00 13.24 H new ATOM 0 HD12 LEU A 19 14.323 9.959 -5.785 1.00 13.24 H new ATOM 0 HD13 LEU A 19 14.126 10.499 -7.469 1.00 13.24 H new ATOM 0 HD21 LEU A 19 16.083 12.866 -7.249 1.00 44.43 H new ATOM 0 HD22 LEU A 19 14.480 12.977 -8.014 1.00 44.43 H new ATOM 0 HD23 LEU A 19 14.914 14.087 -6.692 1.00 44.43 H new ATOM 300 N LEU A 20 10.139 12.546 -4.704 1.00 64.14 N ATOM 301 CA LEU A 20 8.898 13.278 -4.479 1.00 10.04 C ATOM 302 C LEU A 20 8.231 12.832 -3.181 1.00 42.42 C ATOM 303 O LEU A 20 7.761 13.658 -2.397 1.00 61.51 O ATOM 304 CB LEU A 20 7.941 13.073 -5.654 1.00 32.30 C ATOM 305 CG LEU A 20 8.581 13.030 -7.042 1.00 3.32 C ATOM 306 CD1 LEU A 20 8.124 11.796 -7.803 1.00 63.32 C ATOM 307 CD2 LEU A 20 8.248 14.294 -7.822 1.00 23.23 C ATOM 0 H LEU A 20 10.063 11.784 -5.378 1.00 64.14 H new ATOM 0 HA LEU A 20 9.140 14.338 -4.397 1.00 10.04 H new ATOM 0 HB2 LEU A 20 7.399 12.140 -5.497 1.00 32.30 H new ATOM 0 HB3 LEU A 20 7.204 13.876 -5.641 1.00 32.30 H new ATOM 0 HG LEU A 20 9.663 12.976 -6.921 1.00 3.32 H new ATOM 0 HD11 LEU A 20 8.590 11.783 -8.788 1.00 63.32 H new ATOM 0 HD12 LEU A 20 8.414 10.901 -7.253 1.00 63.32 H new ATOM 0 HD13 LEU A 20 7.040 11.818 -7.915 1.00 63.32 H new ATOM 0 HD21 LEU A 20 8.712 14.246 -8.807 1.00 23.23 H new ATOM 0 HD22 LEU A 20 7.167 14.379 -7.933 1.00 23.23 H new ATOM 0 HD23 LEU A 20 8.627 15.163 -7.285 1.00 23.23 H new ATOM 319 N HIS A 21 8.196 11.522 -2.960 1.00 14.23 N ATOM 320 CA HIS A 21 7.589 10.967 -1.755 1.00 71.43 C ATOM 321 C HIS A 21 8.349 11.411 -0.509 1.00 41.14 C ATOM 322 O HIS A 21 7.896 11.201 0.615 1.00 73.43 O ATOM 323 CB HIS A 21 7.559 9.440 -1.831 1.00 64.23 C ATOM 324 CG HIS A 21 6.211 8.883 -2.168 1.00 74.23 C ATOM 325 ND1 HIS A 21 5.341 8.390 -1.218 1.00 40.13 N ATOM 326 CD2 HIS A 21 5.583 8.744 -3.359 1.00 74.33 C ATOM 327 CE1 HIS A 21 4.237 7.970 -1.811 1.00 2.45 C ATOM 328 NE2 HIS A 21 4.358 8.174 -3.110 1.00 1.31 N ATOM 0 H HIS A 21 8.580 10.825 -3.598 1.00 14.23 H new ATOM 0 HA HIS A 21 6.567 11.341 -1.688 1.00 71.43 H new ATOM 0 HB2 HIS A 21 8.278 9.108 -2.580 1.00 64.23 H new ATOM 0 HB3 HIS A 21 7.883 9.031 -0.874 1.00 64.23 H new ATOM 0 HD2 HIS A 21 5.972 9.028 -4.325 1.00 74.33 H new ATOM 0 HE1 HIS A 21 3.381 7.534 -1.317 1.00 2.45 H new ATOM 0 HE2 HIS A 21 3.656 7.946 -3.814 1.00 1.31 H new ATOM 336 N GLY A 22 9.509 12.027 -0.718 1.00 22.22 N ATOM 337 CA GLY A 22 10.314 12.490 0.397 1.00 11.25 C ATOM 338 C GLY A 22 10.340 14.002 0.505 1.00 71.10 C ATOM 339 O GLY A 22 10.318 14.553 1.605 1.00 1.10 O ATOM 0 H GLY A 22 9.905 12.213 -1.639 1.00 22.22 H new ATOM 0 HA2 GLY A 22 9.922 12.069 1.323 1.00 11.25 H new ATOM 0 HA3 GLY A 22 11.333 12.119 0.284 1.00 11.25 H new ATOM 343 N ALA A 23 10.388 14.674 -0.640 1.00 45.34 N ATOM 344 CA ALA A 23 10.417 16.131 -0.670 1.00 44.32 C ATOM 345 C ALA A 23 9.006 16.708 -0.696 1.00 30.04 C ATOM 346 O ALA A 23 8.822 17.921 -0.783 1.00 41.30 O ATOM 347 CB ALA A 23 11.211 16.619 -1.874 1.00 34.14 C ATOM 0 H ALA A 23 10.408 14.233 -1.559 1.00 45.34 H new ATOM 0 HA ALA A 23 10.907 16.478 0.240 1.00 44.32 H new ATOM 0 HB1 ALA A 23 11.224 17.709 -1.884 1.00 34.14 H new ATOM 0 HB2 ALA A 23 12.233 16.244 -1.812 1.00 34.14 H new ATOM 0 HB3 ALA A 23 10.745 16.254 -2.789 1.00 34.14 H new ATOM 353 N GLY A 24 8.011 15.829 -0.619 1.00 51.34 N ATOM 354 CA GLY A 24 6.629 16.271 -0.636 1.00 74.31 C ATOM 355 C GLY A 24 5.665 15.148 -0.966 1.00 23.33 C ATOM 356 O GLY A 24 5.153 15.068 -2.081 1.00 54.21 O ATOM 0 H GLY A 24 8.138 14.820 -0.545 1.00 51.34 H new ATOM 0 HA2 GLY A 24 6.373 16.691 0.337 1.00 74.31 H new ATOM 0 HA3 GLY A 24 6.515 17.070 -1.368 1.00 74.31 H new ATOM 360 N ASN A 25 5.420 14.276 0.007 1.00 30.02 N ATOM 361 CA ASN A 25 4.513 13.150 -0.186 1.00 44.11 C ATOM 362 C ASN A 25 3.065 13.624 -0.257 1.00 31.15 C ATOM 363 O ASN A 25 2.230 13.008 -0.920 1.00 63.13 O ATOM 364 CB ASN A 25 4.676 12.137 0.949 1.00 53.00 C ATOM 365 CG ASN A 25 4.247 12.699 2.291 1.00 71.42 C ATOM 366 OD1 ASN A 25 4.728 13.747 2.720 1.00 44.21 O ATOM 367 ND2 ASN A 25 3.337 12.001 2.960 1.00 31.35 N ATOM 0 H ASN A 25 5.837 14.327 0.937 1.00 30.02 H new ATOM 0 HA ASN A 25 4.765 12.670 -1.131 1.00 44.11 H new ATOM 0 HB2 ASN A 25 4.087 11.247 0.726 1.00 53.00 H new ATOM 0 HB3 ASN A 25 5.718 11.824 1.006 1.00 53.00 H new ATOM 0 HD21 ASN A 25 3.009 12.329 3.869 1.00 31.35 H new ATOM 0 HD22 ASN A 25 2.966 11.137 2.565 1.00 31.35 H new ATOM 374 N HIS A 26 2.773 14.723 0.432 1.00 23.00 N ATOM 375 CA HIS A 26 1.426 15.281 0.447 1.00 73.12 C ATOM 376 C HIS A 26 1.005 15.723 -0.952 1.00 4.14 C ATOM 377 O HIS A 26 -0.179 15.717 -1.285 1.00 71.21 O ATOM 378 CB HIS A 26 1.351 16.464 1.412 1.00 3.04 C ATOM 379 CG HIS A 26 1.093 16.063 2.832 1.00 14.21 C ATOM 380 ND1 HIS A 26 1.135 16.953 3.885 1.00 63.41 N ATOM 381 CD2 HIS A 26 0.785 14.860 3.370 1.00 33.02 C ATOM 382 CE1 HIS A 26 0.867 16.313 5.009 1.00 13.55 C ATOM 383 NE2 HIS A 26 0.650 15.042 4.725 1.00 52.14 N ATOM 0 H HIS A 26 3.452 15.244 0.987 1.00 23.00 H new ATOM 0 HA HIS A 26 0.741 14.503 0.785 1.00 73.12 H new ATOM 0 HB2 HIS A 26 2.287 17.021 1.365 1.00 3.04 H new ATOM 0 HB3 HIS A 26 0.561 17.140 1.085 1.00 3.04 H new ATOM 0 HD2 HIS A 26 0.667 13.930 2.834 1.00 33.02 H new ATOM 0 HE1 HIS A 26 0.831 16.755 5.994 1.00 13.55 H new ATOM 0 HE2 HIS A 26 0.420 14.314 5.401 1.00 52.14 H new ATOM 391 N ALA A 27 1.984 16.107 -1.765 1.00 20.03 N ATOM 392 CA ALA A 27 1.716 16.551 -3.127 1.00 35.02 C ATOM 393 C ALA A 27 0.973 15.479 -3.917 1.00 54.22 C ATOM 394 O ALA A 27 0.114 15.787 -4.743 1.00 13.10 O ATOM 395 CB ALA A 27 3.015 16.921 -3.827 1.00 73.42 C ATOM 0 H ALA A 27 2.970 16.119 -1.504 1.00 20.03 H new ATOM 0 HA ALA A 27 1.080 17.435 -3.077 1.00 35.02 H new ATOM 0 HB1 ALA A 27 2.800 17.251 -4.843 1.00 73.42 H new ATOM 0 HB2 ALA A 27 3.506 17.726 -3.281 1.00 73.42 H new ATOM 0 HB3 ALA A 27 3.671 16.051 -3.859 1.00 73.42 H new ATOM 401 N ALA A 28 1.310 14.220 -3.659 1.00 34.20 N ATOM 402 CA ALA A 28 0.673 13.103 -4.346 1.00 22.44 C ATOM 403 C ALA A 28 -0.613 12.685 -3.640 1.00 44.20 C ATOM 404 O ALA A 28 -1.558 12.221 -4.275 1.00 54.35 O ATOM 405 CB ALA A 28 1.632 11.925 -4.439 1.00 44.21 C ATOM 0 H ALA A 28 2.020 13.948 -2.979 1.00 34.20 H new ATOM 0 HA ALA A 28 0.414 13.428 -5.354 1.00 22.44 H new ATOM 0 HB1 ALA A 28 1.143 11.098 -4.954 1.00 44.21 H new ATOM 0 HB2 ALA A 28 2.522 12.223 -4.994 1.00 44.21 H new ATOM 0 HB3 ALA A 28 1.919 11.609 -3.436 1.00 44.21 H new ATOM 411 N GLY A 29 -0.640 12.853 -2.321 1.00 61.42 N ATOM 412 CA GLY A 29 -1.815 12.487 -1.551 1.00 45.32 C ATOM 413 C GLY A 29 -3.018 13.344 -1.889 1.00 15.24 C ATOM 414 O GLY A 29 -4.147 12.853 -1.928 1.00 21.23 O ATOM 0 H GLY A 29 0.130 13.236 -1.772 1.00 61.42 H new ATOM 0 HA2 GLY A 29 -2.055 11.440 -1.735 1.00 45.32 H new ATOM 0 HA3 GLY A 29 -1.593 12.581 -0.488 1.00 45.32 H new ATOM 418 N ILE A 30 -2.779 14.629 -2.131 1.00 73.51 N ATOM 419 CA ILE A 30 -3.853 15.555 -2.466 1.00 14.21 C ATOM 420 C ILE A 30 -4.095 15.597 -3.971 1.00 65.40 C ATOM 421 O ILE A 30 -5.237 15.673 -4.426 1.00 64.42 O ATOM 422 CB ILE A 30 -3.544 16.979 -1.967 1.00 52.25 C ATOM 423 CG1 ILE A 30 -3.618 17.036 -0.440 1.00 63.22 C ATOM 424 CG2 ILE A 30 -4.510 17.979 -2.587 1.00 63.50 C ATOM 425 CD1 ILE A 30 -3.129 15.774 0.235 1.00 25.24 C ATOM 0 H ILE A 30 -1.851 15.052 -2.101 1.00 73.51 H new ATOM 0 HA ILE A 30 -4.751 15.190 -1.967 1.00 14.21 H new ATOM 0 HB ILE A 30 -2.532 17.243 -2.273 1.00 52.25 H new ATOM 0 HG12 ILE A 30 -3.026 17.880 -0.087 1.00 63.22 H new ATOM 0 HG13 ILE A 30 -4.649 17.222 -0.141 1.00 63.22 H new ATOM 0 HG21 ILE A 30 -4.279 18.981 -2.225 1.00 63.50 H new ATOM 0 HG22 ILE A 30 -4.412 17.954 -3.672 1.00 63.50 H new ATOM 0 HG23 ILE A 30 -5.531 17.719 -2.308 1.00 63.50 H new ATOM 0 HD11 ILE A 30 -3.210 15.885 1.316 1.00 25.24 H new ATOM 0 HD12 ILE A 30 -3.736 14.929 -0.090 1.00 25.24 H new ATOM 0 HD13 ILE A 30 -2.088 15.597 -0.035 1.00 25.24 H new ATOM 437 N LEU A 31 -3.012 15.544 -4.739 1.00 52.45 N ATOM 438 CA LEU A 31 -3.105 15.574 -6.195 1.00 72.11 C ATOM 439 C LEU A 31 -4.023 14.468 -6.705 1.00 34.44 C ATOM 440 O LEU A 31 -4.761 14.654 -7.673 1.00 11.01 O ATOM 441 CB LEU A 31 -1.716 15.426 -6.818 1.00 2.34 C ATOM 442 CG LEU A 31 -0.900 16.713 -6.952 1.00 32.24 C ATOM 443 CD1 LEU A 31 0.555 16.393 -7.256 1.00 60.00 C ATOM 444 CD2 LEU A 31 -1.489 17.607 -8.033 1.00 10.44 C ATOM 0 H LEU A 31 -2.060 15.480 -4.378 1.00 52.45 H new ATOM 0 HA LEU A 31 -3.527 16.535 -6.487 1.00 72.11 H new ATOM 0 HB2 LEU A 31 -1.144 14.718 -6.218 1.00 2.34 H new ATOM 0 HB3 LEU A 31 -1.829 14.986 -7.809 1.00 2.34 H new ATOM 0 HG LEU A 31 -0.942 17.248 -6.003 1.00 32.24 H new ATOM 0 HD11 LEU A 31 1.120 17.321 -7.348 1.00 60.00 H new ATOM 0 HD12 LEU A 31 0.972 15.793 -6.448 1.00 60.00 H new ATOM 0 HD13 LEU A 31 0.617 15.836 -8.191 1.00 60.00 H new ATOM 0 HD21 LEU A 31 -0.896 18.518 -8.115 1.00 10.44 H new ATOM 0 HD22 LEU A 31 -1.478 17.080 -8.987 1.00 10.44 H new ATOM 0 HD23 LEU A 31 -2.516 17.864 -7.773 1.00 10.44 H new ATOM 456 N THR A 32 -3.975 13.314 -6.045 1.00 10.54 N ATOM 457 CA THR A 32 -4.803 12.178 -6.429 1.00 44.24 C ATOM 458 C THR A 32 -6.097 12.144 -5.626 1.00 34.13 C ATOM 459 O THR A 32 -7.153 11.776 -6.144 1.00 44.53 O ATOM 460 CB THR A 32 -4.054 10.846 -6.233 1.00 54.22 C ATOM 461 OG1 THR A 32 -4.899 9.751 -6.603 1.00 32.32 O ATOM 462 CG2 THR A 32 -3.608 10.684 -4.788 1.00 33.01 C ATOM 0 H THR A 32 -3.371 13.142 -5.241 1.00 10.54 H new ATOM 0 HA THR A 32 -5.039 12.302 -7.486 1.00 44.24 H new ATOM 0 HB THR A 32 -3.170 10.854 -6.870 1.00 54.22 H new ATOM 0 HG1 THR A 32 -4.416 8.908 -6.477 1.00 32.32 H new ATOM 0 HG21 THR A 32 -3.082 9.736 -4.674 1.00 33.01 H new ATOM 0 HG22 THR A 32 -2.942 11.504 -4.519 1.00 33.01 H new ATOM 0 HG23 THR A 32 -4.480 10.695 -4.135 1.00 33.01 H new ATOM 470 N LEU A 33 -6.011 12.529 -4.357 1.00 52.23 N ATOM 471 CA LEU A 33 -7.177 12.543 -3.481 1.00 55.40 C ATOM 472 C LEU A 33 -8.430 12.953 -4.249 1.00 34.44 C ATOM 473 O LEU A 33 -9.362 12.166 -4.408 1.00 30.43 O ATOM 474 CB LEU A 33 -6.948 13.500 -2.310 1.00 31.15 C ATOM 475 CG LEU A 33 -8.204 13.992 -1.589 1.00 22.21 C ATOM 476 CD1 LEU A 33 -8.756 12.907 -0.677 1.00 63.33 C ATOM 477 CD2 LEU A 33 -7.903 15.255 -0.796 1.00 12.21 C ATOM 0 H LEU A 33 -5.146 12.836 -3.912 1.00 52.23 H new ATOM 0 HA LEU A 33 -7.323 11.534 -3.095 1.00 55.40 H new ATOM 0 HB2 LEU A 33 -6.306 13.004 -1.582 1.00 31.15 H new ATOM 0 HB3 LEU A 33 -6.401 14.368 -2.678 1.00 31.15 H new ATOM 0 HG LEU A 33 -8.960 14.228 -2.338 1.00 22.21 H new ATOM 0 HD11 LEU A 33 -9.649 13.275 -0.173 1.00 63.33 H new ATOM 0 HD12 LEU A 33 -9.010 12.028 -1.270 1.00 63.33 H new ATOM 0 HD13 LEU A 33 -8.005 12.639 0.066 1.00 63.33 H new ATOM 0 HD21 LEU A 33 -8.808 15.591 -0.290 1.00 12.21 H new ATOM 0 HD22 LEU A 33 -7.130 15.045 -0.057 1.00 12.21 H new ATOM 0 HD23 LEU A 33 -7.555 16.035 -1.473 1.00 12.21 H new HETATM 489 N NH2 A 34 -8.447 14.192 -4.726 1.00 64.54 N TER 492 NH2 A 34