USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -45:sc= 1.29 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -44:sc= 0.0701 USER MOD Single : A 28 SER OG : rot 86:sc= 1.24 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.579 -0.052 1.587 1.00 10.51 N ATOM 2 CA GLY A 1 2.339 0.016 0.353 1.00 64.10 C ATOM 3 C GLY A 1 1.928 -1.052 -0.641 1.00 14.01 C ATOM 4 O GLY A 1 2.709 -1.948 -0.960 1.00 22.45 O ATOM 0 H1 GLY A 1 1.898 0.698 2.233 1.00 10.51 H new ATOM 0 H2 GLY A 1 0.568 0.076 1.380 1.00 10.51 H new ATOM 0 H3 GLY A 1 1.726 -0.979 2.035 1.00 10.51 H new ATOM 0 HA2 GLY A 1 2.205 0.999 -0.099 1.00 64.10 H new ATOM 0 HA3 GLY A 1 3.400 -0.090 0.577 1.00 64.10 H new ATOM 8 N PHE A 2 0.696 -0.958 -1.131 1.00 61.33 N ATOM 9 CA PHE A 2 0.180 -1.926 -2.093 1.00 5.21 C ATOM 10 C PHE A 2 0.943 -1.841 -3.412 1.00 25.43 C ATOM 11 O PHE A 2 0.831 -2.722 -4.264 1.00 63.53 O ATOM 12 CB PHE A 2 -1.311 -1.688 -2.338 1.00 31.24 C ATOM 13 CG PHE A 2 -2.124 -2.951 -2.360 1.00 65.30 C ATOM 14 CD1 PHE A 2 -2.378 -3.648 -1.190 1.00 11.23 C ATOM 15 CD2 PHE A 2 -2.632 -3.442 -3.552 1.00 31.43 C ATOM 16 CE1 PHE A 2 -3.126 -4.810 -1.207 1.00 23.42 C ATOM 17 CE2 PHE A 2 -3.381 -4.604 -3.575 1.00 24.01 C ATOM 18 CZ PHE A 2 -3.627 -5.290 -2.401 1.00 43.52 C ATOM 0 H PHE A 2 0.037 -0.222 -0.878 1.00 61.33 H new ATOM 0 HA PHE A 2 0.318 -2.924 -1.677 1.00 5.21 H new ATOM 0 HB2 PHE A 2 -1.698 -1.030 -1.560 1.00 31.24 H new ATOM 0 HB3 PHE A 2 -1.437 -1.168 -3.288 1.00 31.24 H new ATOM 0 HD1 PHE A 2 -1.987 -3.279 -0.253 1.00 11.23 H new ATOM 0 HD2 PHE A 2 -2.441 -2.911 -4.473 1.00 31.43 H new ATOM 0 HE1 PHE A 2 -3.319 -5.342 -0.287 1.00 23.42 H new ATOM 0 HE2 PHE A 2 -3.774 -4.975 -4.510 1.00 24.01 H new ATOM 0 HZ PHE A 2 -4.210 -6.199 -2.417 1.00 43.52 H new ATOM 28 N PHE A 3 1.719 -0.774 -3.572 1.00 62.42 N ATOM 29 CA PHE A 3 2.500 -0.573 -4.787 1.00 41.22 C ATOM 30 C PHE A 3 3.984 -0.815 -4.526 1.00 51.44 C ATOM 31 O PHE A 3 4.773 -0.960 -5.459 1.00 63.32 O ATOM 32 CB PHE A 3 2.290 0.844 -5.325 1.00 15.21 C ATOM 33 CG PHE A 3 2.774 1.029 -6.734 1.00 62.45 C ATOM 34 CD1 PHE A 3 2.443 0.113 -7.720 1.00 51.34 C ATOM 35 CD2 PHE A 3 3.562 2.117 -7.073 1.00 54.25 C ATOM 36 CE1 PHE A 3 2.887 0.280 -9.019 1.00 11.23 C ATOM 37 CE2 PHE A 3 4.008 2.290 -8.370 1.00 61.50 C ATOM 38 CZ PHE A 3 3.671 1.369 -9.344 1.00 5.35 C ATOM 0 H PHE A 3 1.824 -0.036 -2.876 1.00 62.42 H new ATOM 0 HA PHE A 3 2.158 -1.292 -5.532 1.00 41.22 H new ATOM 0 HB2 PHE A 3 1.229 1.088 -5.279 1.00 15.21 H new ATOM 0 HB3 PHE A 3 2.807 1.551 -4.676 1.00 15.21 H new ATOM 0 HD1 PHE A 3 1.831 -0.741 -7.471 1.00 51.34 H new ATOM 0 HD2 PHE A 3 3.831 2.838 -6.315 1.00 54.25 H new ATOM 0 HE1 PHE A 3 2.621 -0.440 -9.778 1.00 11.23 H new ATOM 0 HE2 PHE A 3 4.619 3.144 -8.622 1.00 61.50 H new ATOM 0 HZ PHE A 3 4.020 1.501 -10.357 1.00 5.35 H new ATOM 48 N ALA A 4 4.355 -0.855 -3.251 1.00 65.41 N ATOM 49 CA ALA A 4 5.743 -1.081 -2.867 1.00 3.25 C ATOM 50 C ALA A 4 5.879 -2.336 -2.011 1.00 40.21 C ATOM 51 O ALA A 4 6.889 -2.532 -1.334 1.00 64.14 O ATOM 52 CB ALA A 4 6.288 0.129 -2.122 1.00 12.21 C ATOM 0 H ALA A 4 3.714 -0.734 -2.467 1.00 65.41 H new ATOM 0 HA ALA A 4 6.326 -1.228 -3.776 1.00 3.25 H new ATOM 0 HB1 ALA A 4 7.325 -0.053 -1.841 1.00 12.21 H new ATOM 0 HB2 ALA A 4 6.235 1.007 -2.766 1.00 12.21 H new ATOM 0 HB3 ALA A 4 5.694 0.301 -1.224 1.00 12.21 H new ATOM 58 N LEU A 5 4.856 -3.183 -2.045 1.00 10.51 N ATOM 59 CA LEU A 5 4.861 -4.420 -1.272 1.00 12.43 C ATOM 60 C LEU A 5 5.765 -5.463 -1.920 1.00 33.41 C ATOM 61 O LEU A 5 6.146 -6.448 -1.286 1.00 41.20 O ATOM 62 CB LEU A 5 3.439 -4.969 -1.143 1.00 0.04 C ATOM 63 CG LEU A 5 3.280 -6.223 -0.282 1.00 55.21 C ATOM 64 CD1 LEU A 5 3.576 -7.471 -1.098 1.00 61.50 C ATOM 65 CD2 LEU A 5 4.188 -6.152 0.937 1.00 35.00 C ATOM 0 H LEU A 5 4.013 -3.036 -2.600 1.00 10.51 H new ATOM 0 HA LEU A 5 5.249 -4.198 -0.278 1.00 12.43 H new ATOM 0 HB2 LEU A 5 2.804 -4.185 -0.729 1.00 0.04 H new ATOM 0 HB3 LEU A 5 3.064 -5.189 -2.142 1.00 0.04 H new ATOM 0 HG LEU A 5 2.247 -6.276 0.062 1.00 55.21 H new ATOM 0 HD11 LEU A 5 3.458 -8.353 -0.469 1.00 61.50 H new ATOM 0 HD12 LEU A 5 2.884 -7.529 -1.938 1.00 61.50 H new ATOM 0 HD13 LEU A 5 4.599 -7.427 -1.473 1.00 61.50 H new ATOM 0 HD21 LEU A 5 4.061 -7.053 1.538 1.00 35.00 H new ATOM 0 HD22 LEU A 5 5.226 -6.075 0.613 1.00 35.00 H new ATOM 0 HD23 LEU A 5 3.928 -5.278 1.534 1.00 35.00 H new ATOM 77 N ILE A 6 6.105 -5.240 -3.185 1.00 31.33 N ATOM 78 CA ILE A 6 6.967 -6.160 -3.917 1.00 53.10 C ATOM 79 C ILE A 6 8.405 -6.081 -3.417 1.00 62.12 C ATOM 80 O ILE A 6 9.015 -7.084 -3.046 1.00 4.11 O ATOM 81 CB ILE A 6 6.944 -5.869 -5.429 1.00 71.33 C ATOM 82 CG1 ILE A 6 5.796 -6.628 -6.099 1.00 43.33 C ATOM 83 CG2 ILE A 6 8.275 -6.246 -6.061 1.00 65.42 C ATOM 84 CD1 ILE A 6 4.514 -6.615 -5.297 1.00 21.21 C ATOM 0 H ILE A 6 5.797 -4.431 -3.724 1.00 31.33 H new ATOM 0 HA ILE A 6 6.579 -7.164 -3.742 1.00 53.10 H new ATOM 0 HB ILE A 6 6.784 -4.801 -5.576 1.00 71.33 H new ATOM 0 HG12 ILE A 6 5.606 -6.192 -7.080 1.00 43.33 H new ATOM 0 HG13 ILE A 6 6.102 -7.661 -6.264 1.00 43.33 H new ATOM 0 HG21 ILE A 6 8.243 -6.035 -7.130 1.00 65.42 H new ATOM 0 HG22 ILE A 6 9.074 -5.666 -5.600 1.00 65.42 H new ATOM 0 HG23 ILE A 6 8.463 -7.309 -5.907 1.00 65.42 H new ATOM 0 HD11 ILE A 6 3.744 -7.171 -5.832 1.00 21.21 H new ATOM 0 HD12 ILE A 6 4.688 -7.078 -4.326 1.00 21.21 H new ATOM 0 HD13 ILE A 6 4.184 -5.586 -5.154 1.00 21.21 H new ATOM 96 N PRO A 7 8.961 -4.861 -3.405 1.00 44.41 N ATOM 97 CA PRO A 7 10.334 -4.621 -2.950 1.00 42.25 C ATOM 98 C PRO A 7 10.489 -4.813 -1.446 1.00 34.43 C ATOM 99 O PRO A 7 11.578 -5.114 -0.956 1.00 54.11 O ATOM 100 CB PRO A 7 10.584 -3.159 -3.331 1.00 34.21 C ATOM 101 CG PRO A 7 9.229 -2.541 -3.367 1.00 12.45 C ATOM 102 CD PRO A 7 8.293 -3.621 -3.834 1.00 14.44 C ATOM 0 HA PRO A 7 11.040 -5.320 -3.399 1.00 42.25 H new ATOM 0 HB2 PRO A 7 11.226 -2.664 -2.602 1.00 34.21 H new ATOM 0 HB3 PRO A 7 11.081 -3.081 -4.298 1.00 34.21 H new ATOM 0 HG2 PRO A 7 8.941 -2.174 -2.382 1.00 12.45 H new ATOM 0 HG3 PRO A 7 9.208 -1.687 -4.044 1.00 12.45 H new ATOM 0 HD2 PRO A 7 7.306 -3.520 -3.383 1.00 14.44 H new ATOM 0 HD3 PRO A 7 8.154 -3.593 -4.915 1.00 14.44 H new ATOM 110 N LYS A 8 9.392 -4.639 -0.716 1.00 50.01 N ATOM 111 CA LYS A 8 9.404 -4.795 0.734 1.00 61.24 C ATOM 112 C LYS A 8 9.236 -6.260 1.124 1.00 23.04 C ATOM 113 O LYS A 8 9.633 -6.670 2.216 1.00 71.14 O ATOM 114 CB LYS A 8 8.291 -3.957 1.367 1.00 45.32 C ATOM 115 CG LYS A 8 7.313 -4.771 2.196 1.00 41.23 C ATOM 116 CD LYS A 8 6.408 -3.877 3.027 1.00 21.10 C ATOM 117 CE LYS A 8 5.531 -2.999 2.147 1.00 5.14 C ATOM 118 NZ LYS A 8 5.513 -1.586 2.617 1.00 5.10 N ATOM 0 H LYS A 8 8.483 -4.390 -1.105 1.00 50.01 H new ATOM 0 HA LYS A 8 10.368 -4.446 1.104 1.00 61.24 H new ATOM 0 HB2 LYS A 8 8.740 -3.190 1.999 1.00 45.32 H new ATOM 0 HB3 LYS A 8 7.744 -3.440 0.579 1.00 45.32 H new ATOM 0 HG2 LYS A 8 6.707 -5.393 1.538 1.00 41.23 H new ATOM 0 HG3 LYS A 8 7.864 -5.444 2.853 1.00 41.23 H new ATOM 0 HD2 LYS A 8 5.779 -4.492 3.671 1.00 21.10 H new ATOM 0 HD3 LYS A 8 7.015 -3.249 3.680 1.00 21.10 H new ATOM 0 HE2 LYS A 8 5.895 -3.036 1.120 1.00 5.14 H new ATOM 0 HE3 LYS A 8 4.514 -3.392 2.140 1.00 5.14 H new ATOM 0 HZ1 LYS A 8 4.905 -1.020 1.992 1.00 5.10 H new ATOM 0 HZ2 LYS A 8 5.142 -1.548 3.588 1.00 5.10 H new ATOM 0 HZ3 LYS A 8 6.479 -1.202 2.600 1.00 5.10 H new ATOM 132 N ILE A 9 8.648 -7.043 0.227 1.00 61.52 N ATOM 133 CA ILE A 9 8.431 -8.463 0.478 1.00 50.22 C ATOM 134 C ILE A 9 9.750 -9.184 0.734 1.00 10.33 C ATOM 135 O ILE A 9 9.820 -10.096 1.559 1.00 42.33 O ATOM 136 CB ILE A 9 7.710 -9.140 -0.703 1.00 42.51 C ATOM 137 CG1 ILE A 9 6.670 -10.137 -0.190 1.00 13.02 C ATOM 138 CG2 ILE A 9 8.716 -9.834 -1.610 1.00 14.14 C ATOM 139 CD1 ILE A 9 7.272 -11.314 0.545 1.00 10.12 C ATOM 0 H ILE A 9 8.313 -6.719 -0.680 1.00 61.52 H new ATOM 0 HA ILE A 9 7.803 -8.534 1.366 1.00 50.22 H new ATOM 0 HB ILE A 9 7.195 -8.374 -1.283 1.00 42.51 H new ATOM 0 HG12 ILE A 9 5.979 -9.619 0.475 1.00 13.02 H new ATOM 0 HG13 ILE A 9 6.085 -10.506 -1.033 1.00 13.02 H new ATOM 0 HG21 ILE A 9 8.191 -10.308 -2.440 1.00 14.14 H new ATOM 0 HG22 ILE A 9 9.422 -9.100 -1.999 1.00 14.14 H new ATOM 0 HG23 ILE A 9 9.256 -10.592 -1.042 1.00 14.14 H new ATOM 0 HD11 ILE A 9 6.476 -11.979 0.880 1.00 10.12 H new ATOM 0 HD12 ILE A 9 7.941 -11.856 -0.123 1.00 10.12 H new ATOM 0 HD13 ILE A 9 7.833 -10.956 1.408 1.00 10.12 H new ATOM 151 N ILE A 10 10.793 -8.768 0.024 1.00 1.43 N ATOM 152 CA ILE A 10 12.111 -9.372 0.177 1.00 12.34 C ATOM 153 C ILE A 10 12.967 -8.581 1.161 1.00 31.52 C ATOM 154 O ILE A 10 13.931 -9.104 1.721 1.00 74.43 O ATOM 155 CB ILE A 10 12.849 -9.462 -1.171 1.00 40.32 C ATOM 156 CG1 ILE A 10 12.052 -10.319 -2.157 1.00 45.43 C ATOM 157 CG2 ILE A 10 14.246 -10.032 -0.974 1.00 14.15 C ATOM 158 CD1 ILE A 10 11.685 -11.682 -1.614 1.00 1.43 C ATOM 0 H ILE A 10 10.751 -8.015 -0.663 1.00 1.43 H new ATOM 0 HA ILE A 10 11.954 -10.379 0.563 1.00 12.34 H new ATOM 0 HB ILE A 10 12.943 -8.458 -1.585 1.00 40.32 H new ATOM 0 HG12 ILE A 10 11.140 -9.789 -2.432 1.00 45.43 H new ATOM 0 HG13 ILE A 10 12.635 -10.445 -3.069 1.00 45.43 H new ATOM 0 HG21 ILE A 10 14.755 -10.089 -1.936 1.00 14.15 H new ATOM 0 HG22 ILE A 10 14.811 -9.386 -0.303 1.00 14.15 H new ATOM 0 HG23 ILE A 10 14.174 -11.030 -0.542 1.00 14.15 H new ATOM 0 HD11 ILE A 10 11.122 -12.234 -2.366 1.00 1.43 H new ATOM 0 HD12 ILE A 10 12.593 -12.231 -1.365 1.00 1.43 H new ATOM 0 HD13 ILE A 10 11.075 -11.565 -0.718 1.00 1.43 H new ATOM 170 N SER A 11 12.607 -7.319 1.369 1.00 43.34 N ATOM 171 CA SER A 11 13.344 -6.455 2.284 1.00 53.32 C ATOM 172 C SER A 11 13.554 -7.142 3.629 1.00 33.35 C ATOM 173 O SER A 11 14.602 -6.994 4.258 1.00 72.11 O ATOM 174 CB SER A 11 12.597 -5.134 2.484 1.00 64.31 C ATOM 175 OG SER A 11 11.492 -5.300 3.354 1.00 34.44 O ATOM 0 H SER A 11 11.810 -6.872 0.917 1.00 43.34 H new ATOM 0 HA SER A 11 14.320 -6.250 1.844 1.00 53.32 H new ATOM 0 HB2 SER A 11 13.277 -4.387 2.893 1.00 64.31 H new ATOM 0 HB3 SER A 11 12.252 -4.758 1.521 1.00 64.31 H new ATOM 0 HG SER A 11 10.995 -6.106 3.102 1.00 34.44 H new ATOM 181 N SER A 12 12.549 -7.895 4.065 1.00 32.15 N ATOM 182 CA SER A 12 12.620 -8.603 5.338 1.00 23.22 C ATOM 183 C SER A 12 13.179 -10.010 5.147 1.00 42.24 C ATOM 184 O SER A 12 14.312 -10.312 5.522 1.00 0.15 O ATOM 185 CB SER A 12 11.235 -8.676 5.984 1.00 23.10 C ATOM 186 OG SER A 12 11.090 -7.691 6.992 1.00 24.14 O ATOM 0 H SER A 12 11.676 -8.030 3.555 1.00 32.15 H new ATOM 0 HA SER A 12 13.291 -8.050 5.995 1.00 23.22 H new ATOM 0 HB2 SER A 12 10.467 -8.537 5.223 1.00 23.10 H new ATOM 0 HB3 SER A 12 11.082 -9.666 6.414 1.00 23.10 H new ATOM 0 HG SER A 12 10.196 -7.757 7.388 1.00 24.14 H new ATOM 192 N PRO A 13 12.366 -10.892 4.547 1.00 30.13 N ATOM 193 CA PRO A 13 12.757 -12.282 4.291 1.00 53.40 C ATOM 194 C PRO A 13 13.831 -12.393 3.215 1.00 41.53 C ATOM 195 O PRO A 13 14.360 -11.384 2.744 1.00 34.22 O ATOM 196 CB PRO A 13 11.456 -12.934 3.817 1.00 33.20 C ATOM 197 CG PRO A 13 10.652 -11.813 3.254 1.00 4.24 C ATOM 198 CD PRO A 13 11.003 -10.601 4.073 1.00 34.11 C ATOM 0 HA PRO A 13 13.189 -12.753 5.174 1.00 53.40 H new ATOM 0 HB2 PRO A 13 11.648 -13.700 3.065 1.00 33.20 H new ATOM 0 HB3 PRO A 13 10.934 -13.420 4.641 1.00 33.20 H new ATOM 0 HG2 PRO A 13 10.887 -11.654 2.201 1.00 4.24 H new ATOM 0 HG3 PRO A 13 9.585 -12.029 3.314 1.00 4.24 H new ATOM 0 HD2 PRO A 13 10.971 -9.690 3.476 1.00 34.11 H new ATOM 0 HD3 PRO A 13 10.310 -10.462 4.903 1.00 34.11 H new ATOM 206 N LEU A 14 14.150 -13.623 2.828 1.00 10.14 N ATOM 207 CA LEU A 14 15.162 -13.866 1.806 1.00 10.31 C ATOM 208 C LEU A 14 14.685 -14.913 0.805 1.00 32.45 C ATOM 209 O LEU A 14 15.399 -15.871 0.505 1.00 55.50 O ATOM 210 CB LEU A 14 16.471 -14.321 2.454 1.00 74.40 C ATOM 211 CG LEU A 14 17.755 -13.784 1.822 1.00 2.13 C ATOM 212 CD1 LEU A 14 17.980 -14.410 0.455 1.00 50.23 C ATOM 213 CD2 LEU A 14 17.702 -12.267 1.714 1.00 1.14 C ATOM 0 H LEU A 14 13.722 -14.468 3.207 1.00 10.14 H new ATOM 0 HA LEU A 14 15.334 -12.932 1.271 1.00 10.31 H new ATOM 0 HB2 LEU A 14 16.455 -14.026 3.503 1.00 74.40 H new ATOM 0 HB3 LEU A 14 16.506 -15.410 2.430 1.00 74.40 H new ATOM 0 HG LEU A 14 18.593 -14.054 2.464 1.00 2.13 H new ATOM 0 HD11 LEU A 14 18.899 -14.015 0.021 1.00 50.23 H new ATOM 0 HD12 LEU A 14 18.063 -15.492 0.559 1.00 50.23 H new ATOM 0 HD13 LEU A 14 17.139 -14.172 -0.197 1.00 50.23 H new ATOM 0 HD21 LEU A 14 18.624 -11.902 1.262 1.00 1.14 H new ATOM 0 HD22 LEU A 14 16.854 -11.976 1.094 1.00 1.14 H new ATOM 0 HD23 LEU A 14 17.590 -11.835 2.708 1.00 1.14 H new ATOM 225 N PHE A 15 13.474 -14.725 0.291 1.00 2.50 N ATOM 226 CA PHE A 15 12.902 -15.653 -0.677 1.00 53.43 C ATOM 227 C PHE A 15 12.951 -15.068 -2.086 1.00 15.32 C ATOM 228 O PHE A 15 12.381 -15.627 -3.023 1.00 60.12 O ATOM 229 CB PHE A 15 11.457 -15.988 -0.302 1.00 13.42 C ATOM 230 CG PHE A 15 10.450 -15.516 -1.312 1.00 21.11 C ATOM 231 CD1 PHE A 15 9.971 -14.216 -1.278 1.00 20.54 C ATOM 232 CD2 PHE A 15 9.983 -16.373 -2.296 1.00 14.35 C ATOM 233 CE1 PHE A 15 9.045 -13.779 -2.206 1.00 30.21 C ATOM 234 CE2 PHE A 15 9.057 -15.941 -3.227 1.00 20.04 C ATOM 235 CZ PHE A 15 8.587 -14.643 -3.181 1.00 73.11 C ATOM 0 H PHE A 15 12.870 -13.938 0.529 1.00 2.50 H new ATOM 0 HA PHE A 15 13.496 -16.567 -0.661 1.00 53.43 H new ATOM 0 HB2 PHE A 15 11.362 -17.067 -0.183 1.00 13.42 H new ATOM 0 HB3 PHE A 15 11.228 -15.539 0.665 1.00 13.42 H new ATOM 0 HD1 PHE A 15 10.326 -13.536 -0.517 1.00 20.54 H new ATOM 0 HD2 PHE A 15 10.346 -17.389 -2.336 1.00 14.35 H new ATOM 0 HE1 PHE A 15 8.680 -12.763 -2.169 1.00 30.21 H new ATOM 0 HE2 PHE A 15 8.701 -16.618 -3.990 1.00 20.04 H new ATOM 0 HZ PHE A 15 7.862 -14.304 -3.907 1.00 73.11 H new ATOM 245 N LYS A 16 13.635 -13.937 -2.227 1.00 74.51 N ATOM 246 CA LYS A 16 13.760 -13.275 -3.520 1.00 11.01 C ATOM 247 C LYS A 16 14.085 -14.282 -4.618 1.00 71.33 C ATOM 248 O LYS A 16 13.789 -14.055 -5.792 1.00 12.22 O ATOM 249 CB LYS A 16 14.847 -12.199 -3.462 1.00 30.43 C ATOM 250 CG LYS A 16 15.943 -12.496 -2.453 1.00 32.14 C ATOM 251 CD LYS A 16 16.661 -13.796 -2.775 1.00 53.10 C ATOM 252 CE LYS A 16 18.160 -13.675 -2.550 1.00 61.04 C ATOM 253 NZ LYS A 16 18.878 -13.284 -3.795 1.00 53.41 N ATOM 0 H LYS A 16 14.111 -13.460 -1.461 1.00 74.51 H new ATOM 0 HA LYS A 16 12.804 -12.806 -3.754 1.00 11.01 H new ATOM 0 HB2 LYS A 16 15.294 -12.092 -4.450 1.00 30.43 H new ATOM 0 HB3 LYS A 16 14.387 -11.242 -3.215 1.00 30.43 H new ATOM 0 HG2 LYS A 16 16.661 -11.676 -2.443 1.00 32.14 H new ATOM 0 HG3 LYS A 16 15.512 -12.555 -1.454 1.00 32.14 H new ATOM 0 HD2 LYS A 16 16.262 -14.597 -2.153 1.00 53.10 H new ATOM 0 HD3 LYS A 16 16.469 -14.072 -3.812 1.00 53.10 H new ATOM 0 HE2 LYS A 16 18.352 -12.936 -1.773 1.00 61.04 H new ATOM 0 HE3 LYS A 16 18.551 -14.626 -2.189 1.00 61.04 H new ATOM 0 HZ1 LYS A 16 19.897 -13.212 -3.600 1.00 53.41 H new ATOM 0 HZ2 LYS A 16 18.716 -14.002 -4.529 1.00 53.41 H new ATOM 0 HZ3 LYS A 16 18.523 -12.364 -4.126 1.00 53.41 H new ATOM 267 N THR A 17 14.695 -15.398 -4.230 1.00 72.13 N ATOM 268 CA THR A 17 15.060 -16.440 -5.182 1.00 35.24 C ATOM 269 C THR A 17 13.821 -17.098 -5.778 1.00 74.02 C ATOM 270 O THR A 17 13.761 -17.357 -6.981 1.00 31.30 O ATOM 271 CB THR A 17 15.934 -17.523 -4.521 1.00 51.21 C ATOM 272 OG1 THR A 17 16.609 -18.287 -5.526 1.00 25.21 O ATOM 273 CG2 THR A 17 15.090 -18.446 -3.656 1.00 20.52 C ATOM 0 H THR A 17 14.947 -15.603 -3.263 1.00 72.13 H new ATOM 0 HA THR A 17 15.630 -15.958 -5.976 1.00 35.24 H new ATOM 0 HB THR A 17 16.669 -17.029 -3.886 1.00 51.21 H new ATOM 0 HG1 THR A 17 17.164 -18.972 -5.098 1.00 25.21 H new ATOM 0 HG21 THR A 17 15.729 -19.202 -3.200 1.00 20.52 H new ATOM 0 HG22 THR A 17 14.600 -17.865 -2.874 1.00 20.52 H new ATOM 0 HG23 THR A 17 14.335 -18.933 -4.273 1.00 20.52 H new ATOM 281 N LEU A 18 12.833 -17.365 -4.931 1.00 73.44 N ATOM 282 CA LEU A 18 11.593 -17.993 -5.376 1.00 11.14 C ATOM 283 C LEU A 18 10.607 -16.948 -5.888 1.00 71.12 C ATOM 284 O LEU A 18 9.655 -17.273 -6.599 1.00 32.21 O ATOM 285 CB LEU A 18 10.962 -18.788 -4.231 1.00 50.11 C ATOM 286 CG LEU A 18 10.800 -20.290 -4.467 1.00 21.03 C ATOM 287 CD1 LEU A 18 11.124 -21.067 -3.200 1.00 50.01 C ATOM 288 CD2 LEU A 18 9.390 -20.606 -4.943 1.00 34.35 C ATOM 0 H LEU A 18 12.866 -17.157 -3.933 1.00 73.44 H new ATOM 0 HA LEU A 18 11.832 -18.672 -6.194 1.00 11.14 H new ATOM 0 HB2 LEU A 18 11.569 -18.644 -3.337 1.00 50.11 H new ATOM 0 HB3 LEU A 18 9.980 -18.366 -4.020 1.00 50.11 H new ATOM 0 HG LEU A 18 11.501 -20.594 -5.244 1.00 21.03 H new ATOM 0 HD11 LEU A 18 11.003 -22.134 -3.387 1.00 50.01 H new ATOM 0 HD12 LEU A 18 12.153 -20.865 -2.902 1.00 50.01 H new ATOM 0 HD13 LEU A 18 10.448 -20.760 -2.402 1.00 50.01 H new ATOM 0 HD21 LEU A 18 9.293 -21.679 -5.106 1.00 34.35 H new ATOM 0 HD22 LEU A 18 8.671 -20.287 -4.188 1.00 34.35 H new ATOM 0 HD23 LEU A 18 9.194 -20.078 -5.876 1.00 34.35 H new ATOM 300 N LEU A 19 10.842 -15.692 -5.525 1.00 61.12 N ATOM 301 CA LEU A 19 9.976 -14.598 -5.950 1.00 40.22 C ATOM 302 C LEU A 19 9.847 -14.564 -7.470 1.00 33.44 C ATOM 303 O LEU A 19 8.757 -14.364 -8.006 1.00 32.14 O ATOM 304 CB LEU A 19 10.523 -13.262 -5.444 1.00 22.11 C ATOM 305 CG LEU A 19 9.509 -12.125 -5.321 1.00 13.43 C ATOM 306 CD1 LEU A 19 9.943 -11.136 -4.250 1.00 11.20 C ATOM 307 CD2 LEU A 19 9.331 -11.421 -6.658 1.00 61.24 C ATOM 0 H LEU A 19 11.625 -15.406 -4.937 1.00 61.12 H new ATOM 0 HA LEU A 19 8.987 -14.764 -5.523 1.00 40.22 H new ATOM 0 HB2 LEU A 19 10.977 -13.425 -4.466 1.00 22.11 H new ATOM 0 HB3 LEU A 19 11.319 -12.941 -6.115 1.00 22.11 H new ATOM 0 HG LEU A 19 8.550 -12.551 -5.027 1.00 13.43 H new ATOM 0 HD11 LEU A 19 9.209 -10.334 -4.177 1.00 11.20 H new ATOM 0 HD12 LEU A 19 10.018 -11.648 -3.291 1.00 11.20 H new ATOM 0 HD13 LEU A 19 10.914 -10.717 -4.514 1.00 11.20 H new ATOM 0 HD21 LEU A 19 8.605 -10.615 -6.551 1.00 61.24 H new ATOM 0 HD22 LEU A 19 10.287 -11.009 -6.982 1.00 61.24 H new ATOM 0 HD23 LEU A 19 8.973 -12.135 -7.400 1.00 61.24 H new ATOM 319 N SER A 20 10.966 -14.764 -8.158 1.00 40.12 N ATOM 320 CA SER A 20 10.978 -14.755 -9.616 1.00 64.03 C ATOM 321 C SER A 20 10.185 -15.933 -10.173 1.00 52.05 C ATOM 322 O SER A 20 9.747 -15.912 -11.323 1.00 53.02 O ATOM 323 CB SER A 20 12.417 -14.803 -10.136 1.00 33.25 C ATOM 324 OG SER A 20 12.725 -13.645 -10.891 1.00 41.32 O ATOM 0 H SER A 20 11.876 -14.934 -7.730 1.00 40.12 H new ATOM 0 HA SER A 20 10.508 -13.831 -9.953 1.00 64.03 H new ATOM 0 HB2 SER A 20 13.108 -14.888 -9.297 1.00 33.25 H new ATOM 0 HB3 SER A 20 12.554 -15.691 -10.753 1.00 33.25 H new ATOM 0 HG SER A 20 13.650 -13.699 -11.210 1.00 41.32 H new ATOM 330 N ALA A 21 10.004 -16.960 -9.349 1.00 4.40 N ATOM 331 CA ALA A 21 9.262 -18.146 -9.757 1.00 44.12 C ATOM 332 C ALA A 21 7.770 -17.978 -9.493 1.00 30.00 C ATOM 333 O ALA A 21 6.938 -18.325 -10.331 1.00 51.03 O ATOM 334 CB ALA A 21 9.793 -19.375 -9.035 1.00 24.15 C ATOM 0 H ALA A 21 10.361 -16.994 -8.394 1.00 4.40 H new ATOM 0 HA ALA A 21 9.401 -18.280 -10.830 1.00 44.12 H new ATOM 0 HB1 ALA A 21 9.230 -20.253 -9.349 1.00 24.15 H new ATOM 0 HB2 ALA A 21 10.846 -19.513 -9.279 1.00 24.15 H new ATOM 0 HB3 ALA A 21 9.684 -19.240 -7.959 1.00 24.15 H new ATOM 340 N VAL A 22 7.437 -17.444 -8.322 1.00 24.32 N ATOM 341 CA VAL A 22 6.045 -17.230 -7.947 1.00 73.12 C ATOM 342 C VAL A 22 5.486 -15.972 -8.604 1.00 23.55 C ATOM 343 O VAL A 22 4.284 -15.864 -8.839 1.00 73.21 O ATOM 344 CB VAL A 22 5.886 -17.112 -6.420 1.00 21.43 C ATOM 345 CG1 VAL A 22 4.433 -16.854 -6.052 1.00 31.31 C ATOM 346 CG2 VAL A 22 6.404 -18.367 -5.732 1.00 51.15 C ATOM 0 H VAL A 22 8.113 -17.152 -7.617 1.00 24.32 H new ATOM 0 HA VAL A 22 5.486 -18.098 -8.296 1.00 73.12 H new ATOM 0 HB VAL A 22 6.479 -16.265 -6.075 1.00 21.43 H new ATOM 0 HG11 VAL A 22 4.341 -16.774 -4.969 1.00 31.31 H new ATOM 0 HG12 VAL A 22 4.100 -15.925 -6.514 1.00 31.31 H new ATOM 0 HG13 VAL A 22 3.815 -17.678 -6.409 1.00 31.31 H new ATOM 0 HG21 VAL A 22 6.284 -18.266 -4.653 1.00 51.15 H new ATOM 0 HG22 VAL A 22 5.840 -19.232 -6.081 1.00 51.15 H new ATOM 0 HG23 VAL A 22 7.459 -18.502 -5.969 1.00 51.15 H new ATOM 356 N GLY A 23 6.369 -15.023 -8.897 1.00 43.33 N ATOM 357 CA GLY A 23 5.946 -13.784 -9.524 1.00 72.44 C ATOM 358 C GLY A 23 5.588 -13.968 -10.986 1.00 15.41 C ATOM 359 O GLY A 23 4.790 -13.209 -11.536 1.00 51.43 O ATOM 0 H GLY A 23 7.370 -15.090 -8.712 1.00 43.33 H new ATOM 0 HA2 GLY A 23 5.084 -13.385 -8.989 1.00 72.44 H new ATOM 0 HA3 GLY A 23 6.744 -13.046 -9.438 1.00 72.44 H new ATOM 363 N SER A 24 6.180 -14.977 -11.617 1.00 15.33 N ATOM 364 CA SER A 24 5.923 -15.254 -13.025 1.00 55.11 C ATOM 365 C SER A 24 4.618 -16.026 -13.198 1.00 20.05 C ATOM 366 O SER A 24 3.923 -15.876 -14.202 1.00 42.20 O ATOM 367 CB SER A 24 7.082 -16.048 -13.630 1.00 50.43 C ATOM 368 OG SER A 24 7.032 -16.024 -15.046 1.00 42.53 O ATOM 0 H SER A 24 6.841 -15.616 -11.175 1.00 15.33 H new ATOM 0 HA SER A 24 5.833 -14.301 -13.547 1.00 55.11 H new ATOM 0 HB2 SER A 24 8.030 -15.631 -13.289 1.00 50.43 H new ATOM 0 HB3 SER A 24 7.043 -17.079 -13.279 1.00 50.43 H new ATOM 0 HG SER A 24 7.784 -16.537 -15.409 1.00 42.53 H new ATOM 374 N ALA A 25 4.292 -16.853 -12.210 1.00 24.24 N ATOM 375 CA ALA A 25 3.071 -17.648 -12.250 1.00 1.11 C ATOM 376 C ALA A 25 1.874 -16.841 -11.759 1.00 3.53 C ATOM 377 O ALA A 25 0.743 -17.062 -12.192 1.00 32.30 O ATOM 378 CB ALA A 25 3.236 -18.911 -11.418 1.00 14.14 C ATOM 0 H ALA A 25 4.857 -16.990 -11.372 1.00 24.24 H new ATOM 0 HA ALA A 25 2.885 -17.931 -13.286 1.00 1.11 H new ATOM 0 HB1 ALA A 25 2.317 -19.495 -11.457 1.00 14.14 H new ATOM 0 HB2 ALA A 25 4.060 -19.504 -11.816 1.00 14.14 H new ATOM 0 HB3 ALA A 25 3.450 -18.640 -10.384 1.00 14.14 H new ATOM 384 N LEU A 26 2.130 -15.904 -10.852 1.00 25.10 N ATOM 385 CA LEU A 26 1.073 -15.063 -10.301 1.00 24.32 C ATOM 386 C LEU A 26 0.724 -13.929 -11.259 1.00 62.22 C ATOM 387 O LEU A 26 -0.350 -13.335 -11.169 1.00 30.15 O ATOM 388 CB LEU A 26 1.503 -14.490 -8.949 1.00 61.12 C ATOM 389 CG LEU A 26 0.498 -13.566 -8.262 1.00 14.41 C ATOM 390 CD1 LEU A 26 0.580 -13.716 -6.751 1.00 24.11 C ATOM 391 CD2 LEU A 26 0.738 -12.119 -8.670 1.00 34.33 C ATOM 0 H LEU A 26 3.060 -15.708 -10.483 1.00 25.10 H new ATOM 0 HA LEU A 26 0.186 -15.681 -10.161 1.00 24.32 H new ATOM 0 HB2 LEU A 26 1.721 -15.321 -8.278 1.00 61.12 H new ATOM 0 HB3 LEU A 26 2.434 -13.941 -9.089 1.00 61.12 H new ATOM 0 HG LEU A 26 -0.505 -13.851 -8.581 1.00 14.41 H new ATOM 0 HD11 LEU A 26 -0.143 -13.050 -6.280 1.00 24.11 H new ATOM 0 HD12 LEU A 26 0.358 -14.747 -6.475 1.00 24.11 H new ATOM 0 HD13 LEU A 26 1.584 -13.459 -6.414 1.00 24.11 H new ATOM 0 HD21 LEU A 26 0.013 -11.475 -8.171 1.00 34.33 H new ATOM 0 HD22 LEU A 26 1.746 -11.822 -8.381 1.00 34.33 H new ATOM 0 HD23 LEU A 26 0.627 -12.022 -9.750 1.00 34.33 H new ATOM 403 N SER A 27 1.638 -13.636 -12.178 1.00 43.45 N ATOM 404 CA SER A 27 1.428 -12.572 -13.153 1.00 52.32 C ATOM 405 C SER A 27 1.172 -13.150 -14.542 1.00 13.13 C ATOM 406 O SER A 27 0.922 -12.414 -15.496 1.00 50.12 O ATOM 407 CB SER A 27 2.640 -11.640 -13.192 1.00 44.41 C ATOM 408 OG SER A 27 2.308 -10.394 -13.781 1.00 34.32 O ATOM 0 H SER A 27 2.531 -14.120 -12.268 1.00 43.45 H new ATOM 0 HA SER A 27 0.550 -12.002 -12.848 1.00 52.32 H new ATOM 0 HB2 SER A 27 3.012 -11.480 -12.180 1.00 44.41 H new ATOM 0 HB3 SER A 27 3.445 -12.109 -13.757 1.00 44.41 H new ATOM 0 HG SER A 27 1.762 -10.545 -14.581 1.00 34.32 H new ATOM 414 N SER A 28 1.236 -14.473 -14.646 1.00 31.43 N ATOM 415 CA SER A 28 1.015 -15.152 -15.917 1.00 41.25 C ATOM 416 C SER A 28 -0.476 -15.290 -16.207 1.00 73.44 C ATOM 417 O SER A 28 -0.871 -15.813 -17.250 1.00 14.13 O ATOM 418 CB SER A 28 1.674 -16.532 -15.904 1.00 61.53 C ATOM 419 OG SER A 28 2.947 -16.496 -16.527 1.00 34.11 O ATOM 0 H SER A 28 1.439 -15.097 -13.865 1.00 31.43 H new ATOM 0 HA SER A 28 1.466 -14.550 -16.706 1.00 41.25 H new ATOM 0 HB2 SER A 28 1.779 -16.879 -14.876 1.00 61.53 H new ATOM 0 HB3 SER A 28 1.034 -17.249 -16.419 1.00 61.53 H new ATOM 0 HG SER A 28 3.625 -16.233 -15.870 1.00 34.11 H new ATOM 425 N SER A 29 -1.300 -14.818 -15.277 1.00 70.41 N ATOM 426 CA SER A 29 -2.748 -14.893 -15.430 1.00 13.54 C ATOM 427 C SER A 29 -3.367 -13.498 -15.425 1.00 50.15 C ATOM 428 O SER A 29 -4.503 -13.312 -14.990 1.00 45.43 O ATOM 429 CB SER A 29 -3.358 -15.737 -14.309 1.00 1.43 C ATOM 430 OG SER A 29 -2.991 -17.099 -14.439 1.00 74.24 O ATOM 0 H SER A 29 -0.990 -14.380 -14.410 1.00 70.41 H new ATOM 0 HA SER A 29 -2.963 -15.365 -16.389 1.00 13.54 H new ATOM 0 HB2 SER A 29 -3.026 -15.358 -13.342 1.00 1.43 H new ATOM 0 HB3 SER A 29 -4.444 -15.646 -14.331 1.00 1.43 H new ATOM 0 HG SER A 29 -3.392 -17.617 -13.710 1.00 74.24 H new ATOM 436 N GLY A 30 -2.610 -12.520 -15.914 1.00 52.11 N ATOM 437 CA GLY A 30 -3.100 -11.154 -15.958 1.00 24.52 C ATOM 438 C GLY A 30 -3.316 -10.661 -17.375 1.00 31.23 C ATOM 439 O GLY A 30 -3.219 -9.465 -17.645 1.00 4.02 O ATOM 0 H GLY A 30 -1.667 -12.649 -16.280 1.00 52.11 H new ATOM 0 HA2 GLY A 30 -4.038 -11.090 -15.407 1.00 24.52 H new ATOM 0 HA3 GLY A 30 -2.389 -10.500 -15.453 1.00 24.52 H new ATOM 443 N GLY A 31 -3.609 -11.586 -18.284 1.00 34.44 N ATOM 444 CA GLY A 31 -3.834 -11.220 -19.670 1.00 4.33 C ATOM 445 C GLY A 31 -4.998 -10.263 -19.835 1.00 63.14 C ATOM 446 O GLY A 31 -5.107 -9.580 -20.853 1.00 40.30 O ATOM 0 H GLY A 31 -3.695 -12.583 -18.085 1.00 34.44 H new ATOM 0 HA2 GLY A 31 -2.931 -10.762 -20.073 1.00 4.33 H new ATOM 0 HA3 GLY A 31 -4.022 -12.121 -20.254 1.00 4.33 H new ATOM 450 N GLN A 32 -5.870 -10.216 -18.834 1.00 1.34 N ATOM 451 CA GLN A 32 -7.033 -9.337 -18.875 1.00 21.32 C ATOM 452 C GLN A 32 -6.709 -7.976 -18.268 1.00 62.03 C ATOM 453 O GLN A 32 -7.561 -7.090 -18.218 1.00 72.04 O ATOM 454 CB GLN A 32 -8.207 -9.975 -18.129 1.00 45.30 C ATOM 455 CG GLN A 32 -8.798 -11.180 -18.842 1.00 23.22 C ATOM 456 CD GLN A 32 -10.014 -10.827 -19.675 1.00 41.01 C ATOM 457 OE1 GLN A 32 -11.135 -10.777 -19.168 1.00 41.01 O ATOM 458 NE2 GLN A 32 -9.799 -10.579 -20.962 1.00 23.42 N ATOM 0 H GLN A 32 -5.794 -10.776 -17.985 1.00 1.34 H new ATOM 0 HA GLN A 32 -7.310 -9.192 -19.919 1.00 21.32 H new ATOM 0 HB2 GLN A 32 -7.874 -10.278 -17.136 1.00 45.30 H new ATOM 0 HB3 GLN A 32 -8.987 -9.227 -17.989 1.00 45.30 H new ATOM 0 HG2 GLN A 32 -8.039 -11.625 -19.485 1.00 23.22 H new ATOM 0 HG3 GLN A 32 -9.074 -11.934 -18.105 1.00 23.22 H new ATOM 0 HE21 GLN A 32 -8.853 -10.632 -21.341 1.00 23.42 H new ATOM 0 HE22 GLN A 32 -10.580 -10.336 -21.572 1.00 23.42 H new ATOM 467 N GLU A 33 -5.472 -7.818 -17.808 1.00 45.15 N ATOM 468 CA GLU A 33 -5.036 -6.564 -17.204 1.00 73.21 C ATOM 469 C GLU A 33 -4.286 -5.704 -18.217 1.00 11.33 C ATOM 470 O GLU A 33 -4.600 -5.713 -19.406 1.00 42.45 O ATOM 471 CB GLU A 33 -4.144 -6.839 -15.992 1.00 31.41 C ATOM 472 CG GLU A 33 -4.887 -6.795 -14.667 1.00 63.10 C ATOM 473 CD GLU A 33 -3.966 -6.533 -13.491 1.00 32.32 C ATOM 474 OE1 GLU A 33 -3.422 -5.413 -13.402 1.00 40.31 O ATOM 475 OE2 GLU A 33 -3.790 -7.448 -12.660 1.00 22.24 O ATOM 0 H GLU A 33 -4.754 -8.542 -17.842 1.00 45.15 H new ATOM 0 HA GLU A 33 -5.922 -6.020 -16.877 1.00 73.21 H new ATOM 0 HB2 GLU A 33 -3.681 -7.819 -16.107 1.00 31.41 H new ATOM 0 HB3 GLU A 33 -3.337 -6.106 -15.971 1.00 31.41 H new ATOM 0 HG2 GLU A 33 -5.649 -6.017 -14.708 1.00 63.10 H new ATOM 0 HG3 GLU A 33 -5.406 -7.741 -14.514 1.00 63.10 H new TER 482 GLU A 33