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 -68:sc= 1.15 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 99:sc= 0.0191 USER MOD Single : A 28 SER OG : rot 94:sc= 1.22 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 1.246 -0.127 0.652 1.00 14.44 N ATOM 2 CA GLY A 1 1.964 -0.132 -0.609 1.00 10.35 C ATOM 3 C GLY A 1 1.613 -1.328 -1.471 1.00 25.24 C ATOM 4 O GLY A 1 2.460 -2.183 -1.733 1.00 42.45 O ATOM 0 H1 GLY A 1 1.521 0.710 1.205 1.00 14.44 H new ATOM 0 H2 GLY A 1 0.223 -0.100 0.469 1.00 14.44 H new ATOM 0 H3 GLY A 1 1.479 -0.987 1.188 1.00 14.44 H new ATOM 0 HA2 GLY A 1 1.739 0.784 -1.155 1.00 10.35 H new ATOM 0 HA3 GLY A 1 3.036 -0.131 -0.413 1.00 10.35 H new ATOM 8 N PHE A 2 0.361 -1.392 -1.911 1.00 43.30 N ATOM 9 CA PHE A 2 -0.100 -2.494 -2.746 1.00 73.34 C ATOM 10 C PHE A 2 0.625 -2.500 -4.089 1.00 55.32 C ATOM 11 O PHE A 2 0.573 -3.481 -4.831 1.00 43.11 O ATOM 12 CB PHE A 2 -1.611 -2.395 -2.970 1.00 23.11 C ATOM 13 CG PHE A 2 -2.407 -3.328 -2.103 1.00 15.41 C ATOM 14 CD1 PHE A 2 -2.427 -4.689 -2.362 1.00 4.34 C ATOM 15 CD2 PHE A 2 -3.137 -2.843 -1.029 1.00 63.20 C ATOM 16 CE1 PHE A 2 -3.160 -5.549 -1.566 1.00 4.32 C ATOM 17 CE2 PHE A 2 -3.871 -3.699 -0.229 1.00 53.54 C ATOM 18 CZ PHE A 2 -3.882 -5.053 -0.498 1.00 22.23 C ATOM 0 H PHE A 2 -0.352 -0.693 -1.703 1.00 43.30 H new ATOM 0 HA PHE A 2 0.124 -3.427 -2.228 1.00 73.34 H new ATOM 0 HB2 PHE A 2 -1.932 -1.371 -2.779 1.00 23.11 H new ATOM 0 HB3 PHE A 2 -1.830 -2.608 -4.016 1.00 23.11 H new ATOM 0 HD1 PHE A 2 -1.864 -5.082 -3.195 1.00 4.34 H new ATOM 0 HD2 PHE A 2 -3.132 -1.784 -0.815 1.00 63.20 H new ATOM 0 HE1 PHE A 2 -3.168 -6.608 -1.779 1.00 4.32 H new ATOM 0 HE2 PHE A 2 -4.435 -3.309 0.605 1.00 53.54 H new ATOM 0 HZ PHE A 2 -4.454 -5.724 0.126 1.00 22.23 H new ATOM 28 N PHE A 3 1.299 -1.396 -4.395 1.00 70.31 N ATOM 29 CA PHE A 3 2.033 -1.272 -5.649 1.00 24.02 C ATOM 30 C PHE A 3 3.538 -1.360 -5.409 1.00 13.11 C ATOM 31 O PHE A 3 4.317 -1.540 -6.344 1.00 53.44 O ATOM 32 CB PHE A 3 1.692 0.052 -6.336 1.00 34.24 C ATOM 33 CG PHE A 3 2.121 0.109 -7.774 1.00 15.21 C ATOM 34 CD1 PHE A 3 1.392 -0.544 -8.755 1.00 32.24 C ATOM 35 CD2 PHE A 3 3.253 0.816 -8.145 1.00 50.11 C ATOM 36 CE1 PHE A 3 1.784 -0.493 -10.079 1.00 74.12 C ATOM 37 CE2 PHE A 3 3.649 0.871 -9.468 1.00 3.10 C ATOM 38 CZ PHE A 3 2.914 0.215 -10.436 1.00 65.30 C ATOM 0 H PHE A 3 1.352 -0.575 -3.792 1.00 70.31 H new ATOM 0 HA PHE A 3 1.737 -2.097 -6.297 1.00 24.02 H new ATOM 0 HB2 PHE A 3 0.616 0.215 -6.280 1.00 34.24 H new ATOM 0 HB3 PHE A 3 2.167 0.868 -5.791 1.00 34.24 H new ATOM 0 HD1 PHE A 3 0.507 -1.099 -8.481 1.00 32.24 H new ATOM 0 HD2 PHE A 3 3.832 1.330 -7.392 1.00 50.11 H new ATOM 0 HE1 PHE A 3 1.207 -1.007 -10.834 1.00 74.12 H new ATOM 0 HE2 PHE A 3 4.533 1.427 -9.745 1.00 3.10 H new ATOM 0 HZ PHE A 3 3.223 0.256 -11.470 1.00 65.30 H new ATOM 48 N ALA A 4 3.938 -1.231 -4.148 1.00 63.22 N ATOM 49 CA ALA A 4 5.348 -1.297 -3.784 1.00 62.31 C ATOM 50 C ALA A 4 5.611 -2.442 -2.811 1.00 52.22 C ATOM 51 O ALA A 4 6.647 -2.479 -2.146 1.00 71.51 O ATOM 52 CB ALA A 4 5.800 0.025 -3.181 1.00 62.44 C ATOM 0 H ALA A 4 3.306 -1.080 -3.362 1.00 63.22 H new ATOM 0 HA ALA A 4 5.923 -1.486 -4.690 1.00 62.31 H new ATOM 0 HB1 ALA A 4 6.855 -0.039 -2.914 1.00 62.44 H new ATOM 0 HB2 ALA A 4 5.657 0.824 -3.908 1.00 62.44 H new ATOM 0 HB3 ALA A 4 5.212 0.238 -2.288 1.00 62.44 H new ATOM 58 N LEU A 5 4.667 -3.373 -2.732 1.00 72.01 N ATOM 59 CA LEU A 5 4.796 -4.519 -1.839 1.00 71.42 C ATOM 60 C LEU A 5 5.723 -5.573 -2.436 1.00 45.12 C ATOM 61 O LEU A 5 6.191 -6.471 -1.735 1.00 41.14 O ATOM 62 CB LEU A 5 3.422 -5.132 -1.561 1.00 51.33 C ATOM 63 CG LEU A 5 3.391 -6.281 -0.553 1.00 53.01 C ATOM 64 CD1 LEU A 5 3.715 -7.600 -1.237 1.00 44.10 C ATOM 65 CD2 LEU A 5 4.362 -6.016 0.588 1.00 64.23 C ATOM 0 H LEU A 5 3.804 -3.357 -3.275 1.00 72.01 H new ATOM 0 HA LEU A 5 5.228 -4.170 -0.901 1.00 71.42 H new ATOM 0 HB2 LEU A 5 2.760 -4.343 -1.203 1.00 51.33 H new ATOM 0 HB3 LEU A 5 3.009 -5.491 -2.504 1.00 51.33 H new ATOM 0 HG LEU A 5 2.385 -6.348 -0.138 1.00 53.01 H new ATOM 0 HD11 LEU A 5 3.688 -8.406 -0.504 1.00 44.10 H new ATOM 0 HD12 LEU A 5 2.980 -7.795 -2.018 1.00 44.10 H new ATOM 0 HD13 LEU A 5 4.709 -7.545 -1.680 1.00 44.10 H new ATOM 0 HD21 LEU A 5 4.326 -6.844 1.296 1.00 64.23 H new ATOM 0 HD22 LEU A 5 5.373 -5.921 0.191 1.00 64.23 H new ATOM 0 HD23 LEU A 5 4.083 -5.093 1.096 1.00 64.23 H new ATOM 77 N ILE A 6 5.987 -5.455 -3.733 1.00 74.32 N ATOM 78 CA ILE A 6 6.861 -6.396 -4.423 1.00 40.51 C ATOM 79 C ILE A 6 8.295 -6.286 -3.916 1.00 41.14 C ATOM 80 O ILE A 6 8.911 -7.269 -3.505 1.00 65.34 O ATOM 81 CB ILE A 6 6.847 -6.164 -5.946 1.00 4.24 C ATOM 82 CG1 ILE A 6 5.718 -6.966 -6.595 1.00 51.14 C ATOM 83 CG2 ILE A 6 8.190 -6.544 -6.551 1.00 44.42 C ATOM 84 CD1 ILE A 6 4.433 -6.956 -5.797 1.00 41.12 C ATOM 0 H ILE A 6 5.608 -4.717 -4.327 1.00 74.32 H new ATOM 0 HA ILE A 6 6.479 -7.395 -4.213 1.00 40.51 H new ATOM 0 HB ILE A 6 6.671 -5.105 -6.137 1.00 4.24 H new ATOM 0 HG12 ILE A 6 5.522 -6.563 -7.589 1.00 51.14 H new ATOM 0 HG13 ILE A 6 6.046 -7.997 -6.728 1.00 51.14 H new ATOM 0 HG21 ILE A 6 8.165 -6.375 -7.627 1.00 44.42 H new ATOM 0 HG22 ILE A 6 8.975 -5.933 -6.106 1.00 44.42 H new ATOM 0 HG23 ILE A 6 8.393 -7.597 -6.354 1.00 44.42 H new ATOM 0 HD11 ILE A 6 3.677 -7.544 -6.317 1.00 41.12 H new ATOM 0 HD12 ILE A 6 4.613 -7.386 -4.812 1.00 41.12 H new ATOM 0 HD13 ILE A 6 4.081 -5.930 -5.686 1.00 41.12 H new ATOM 96 N PRO A 7 8.840 -5.061 -3.944 1.00 2.34 N ATOM 97 CA PRO A 7 10.208 -4.792 -3.488 1.00 75.32 C ATOM 98 C PRO A 7 10.353 -4.930 -1.977 1.00 34.24 C ATOM 99 O PRO A 7 11.441 -5.203 -1.469 1.00 34.30 O ATOM 100 CB PRO A 7 10.447 -3.343 -3.918 1.00 54.14 C ATOM 101 CG PRO A 7 9.087 -2.738 -3.985 1.00 74.45 C ATOM 102 CD PRO A 7 8.164 -3.843 -4.421 1.00 14.15 C ATOM 0 HA PRO A 7 10.924 -5.499 -3.908 1.00 75.32 H new ATOM 0 HB2 PRO A 7 11.079 -2.817 -3.203 1.00 54.14 H new ATOM 0 HB3 PRO A 7 10.950 -3.295 -4.884 1.00 54.14 H new ATOM 0 HG2 PRO A 7 8.789 -2.340 -3.015 1.00 74.45 H new ATOM 0 HG3 PRO A 7 9.063 -1.908 -4.691 1.00 74.45 H new ATOM 0 HD2 PRO A 7 7.173 -3.735 -3.981 1.00 14.15 H new ATOM 0 HD3 PRO A 7 8.033 -3.854 -5.503 1.00 14.15 H new ATOM 110 N LYS A 8 9.249 -4.740 -1.261 1.00 42.12 N ATOM 111 CA LYS A 8 9.252 -4.845 0.193 1.00 2.41 C ATOM 112 C LYS A 8 9.082 -6.295 0.635 1.00 53.44 C ATOM 113 O LYS A 8 9.441 -6.658 1.755 1.00 73.20 O ATOM 114 CB LYS A 8 8.136 -3.984 0.789 1.00 34.22 C ATOM 115 CG LYS A 8 7.495 -4.591 2.026 1.00 51.54 C ATOM 116 CD LYS A 8 6.507 -3.632 2.669 1.00 50.32 C ATOM 117 CE LYS A 8 7.219 -2.483 3.367 1.00 70.11 C ATOM 118 NZ LYS A 8 6.301 -1.723 4.260 1.00 44.42 N ATOM 0 H LYS A 8 8.341 -4.512 -1.665 1.00 42.12 H new ATOM 0 HA LYS A 8 10.214 -4.484 0.556 1.00 2.41 H new ATOM 0 HB2 LYS A 8 8.541 -3.004 1.043 1.00 34.22 H new ATOM 0 HB3 LYS A 8 7.368 -3.825 0.032 1.00 34.22 H new ATOM 0 HG2 LYS A 8 6.984 -5.515 1.756 1.00 51.54 H new ATOM 0 HG3 LYS A 8 8.269 -4.854 2.746 1.00 51.54 H new ATOM 0 HD2 LYS A 8 5.835 -3.236 1.908 1.00 50.32 H new ATOM 0 HD3 LYS A 8 5.891 -4.171 3.389 1.00 50.32 H new ATOM 0 HE2 LYS A 8 8.053 -2.873 3.951 1.00 70.11 H new ATOM 0 HE3 LYS A 8 7.640 -1.809 2.621 1.00 70.11 H new ATOM 0 HZ1 LYS A 8 6.824 -0.949 4.717 1.00 44.42 H new ATOM 0 HZ2 LYS A 8 5.519 -1.329 3.699 1.00 44.42 H new ATOM 0 HZ3 LYS A 8 5.919 -2.360 4.988 1.00 44.42 H new ATOM 132 N ILE A 9 8.534 -7.118 -0.253 1.00 13.13 N ATOM 133 CA ILE A 9 8.319 -8.528 0.046 1.00 72.44 C ATOM 134 C ILE A 9 9.637 -9.233 0.350 1.00 15.21 C ATOM 135 O ILE A 9 9.696 -10.117 1.205 1.00 20.10 O ATOM 136 CB ILE A 9 7.621 -9.251 -1.122 1.00 44.12 C ATOM 137 CG1 ILE A 9 6.557 -10.214 -0.592 1.00 51.40 C ATOM 138 CG2 ILE A 9 8.642 -9.996 -1.970 1.00 1.45 C ATOM 139 CD1 ILE A 9 7.129 -11.379 0.184 1.00 61.43 C ATOM 0 H ILE A 9 8.231 -6.833 -1.184 1.00 13.13 H new ATOM 0 HA ILE A 9 7.676 -8.570 0.925 1.00 72.44 H new ATOM 0 HB ILE A 9 7.130 -8.507 -1.749 1.00 44.12 H new ATOM 0 HG12 ILE A 9 5.868 -9.664 0.049 1.00 51.40 H new ATOM 0 HG13 ILE A 9 5.975 -10.597 -1.430 1.00 51.40 H new ATOM 0 HG21 ILE A 9 8.134 -10.502 -2.791 1.00 1.45 H new ATOM 0 HG22 ILE A 9 9.366 -9.288 -2.373 1.00 1.45 H new ATOM 0 HG23 ILE A 9 9.158 -10.733 -1.354 1.00 1.45 H new ATOM 0 HD11 ILE A 9 6.318 -12.020 0.529 1.00 61.43 H new ATOM 0 HD12 ILE A 9 7.796 -11.953 -0.460 1.00 61.43 H new ATOM 0 HD13 ILE A 9 7.687 -11.005 1.043 1.00 61.43 H new ATOM 151 N ILE A 10 10.691 -8.834 -0.353 1.00 53.24 N ATOM 152 CA ILE A 10 12.008 -9.425 -0.156 1.00 44.10 C ATOM 153 C ILE A 10 12.837 -8.605 0.827 1.00 31.23 C ATOM 154 O ILE A 10 13.795 -9.106 1.416 1.00 11.01 O ATOM 155 CB ILE A 10 12.778 -9.542 -1.485 1.00 74.21 C ATOM 156 CG1 ILE A 10 11.991 -10.396 -2.481 1.00 73.24 C ATOM 157 CG2 ILE A 10 14.159 -10.134 -1.247 1.00 51.12 C ATOM 158 CD1 ILE A 10 11.570 -11.739 -1.926 1.00 14.31 C ATOM 0 H ILE A 10 10.658 -8.104 -1.064 1.00 53.24 H new ATOM 0 HA ILE A 10 11.847 -10.423 0.251 1.00 44.10 H new ATOM 0 HB ILE A 10 12.900 -8.544 -1.907 1.00 74.21 H new ATOM 0 HG12 ILE A 10 11.103 -9.847 -2.795 1.00 73.24 H new ATOM 0 HG13 ILE A 10 12.599 -10.555 -3.371 1.00 73.24 H new ATOM 0 HG21 ILE A 10 14.691 -10.210 -2.196 1.00 51.12 H new ATOM 0 HG22 ILE A 10 14.719 -9.491 -0.568 1.00 51.12 H new ATOM 0 HG23 ILE A 10 14.059 -11.126 -0.807 1.00 51.12 H new ATOM 0 HD11 ILE A 10 11.017 -12.290 -2.687 1.00 14.31 H new ATOM 0 HD12 ILE A 10 12.455 -12.307 -1.638 1.00 14.31 H new ATOM 0 HD13 ILE A 10 10.935 -11.589 -1.053 1.00 14.31 H new ATOM 170 N SER A 11 12.460 -7.342 1.001 1.00 21.54 N ATOM 171 CA SER A 11 13.169 -6.452 1.912 1.00 4.34 C ATOM 172 C SER A 11 13.336 -7.098 3.284 1.00 23.31 C ATOM 173 O SER A 11 14.372 -6.947 3.932 1.00 60.11 O ATOM 174 CB SER A 11 12.420 -5.125 2.049 1.00 33.21 C ATOM 175 OG SER A 11 11.293 -5.261 2.897 1.00 33.34 O ATOM 0 H SER A 11 11.668 -6.913 0.523 1.00 21.54 H new ATOM 0 HA SER A 11 14.159 -6.262 1.496 1.00 4.34 H new ATOM 0 HB2 SER A 11 13.091 -4.365 2.449 1.00 33.21 H new ATOM 0 HB3 SER A 11 12.100 -4.781 1.065 1.00 33.21 H new ATOM 0 HG SER A 11 10.624 -5.832 2.464 1.00 33.34 H new ATOM 181 N SER A 12 12.309 -7.820 3.720 1.00 14.54 N ATOM 182 CA SER A 12 12.338 -8.487 5.017 1.00 45.33 C ATOM 183 C SER A 12 12.937 -9.885 4.895 1.00 45.54 C ATOM 184 O SER A 12 14.052 -10.152 5.345 1.00 51.34 O ATOM 185 CB SER A 12 10.928 -8.573 5.602 1.00 74.50 C ATOM 186 OG SER A 12 10.722 -7.576 6.587 1.00 21.15 O ATOM 0 H SER A 12 11.446 -7.958 3.194 1.00 14.54 H new ATOM 0 HA SER A 12 12.965 -7.899 5.687 1.00 45.33 H new ATOM 0 HB2 SER A 12 10.193 -8.459 4.805 1.00 74.50 H new ATOM 0 HB3 SER A 12 10.772 -9.559 6.040 1.00 74.50 H new ATOM 0 HG SER A 12 9.812 -7.652 6.944 1.00 21.15 H new ATOM 192 N PRO A 13 12.180 -10.799 4.271 1.00 64.33 N ATOM 193 CA PRO A 13 12.615 -12.185 4.074 1.00 61.34 C ATOM 194 C PRO A 13 13.754 -12.298 3.066 1.00 2.02 C ATOM 195 O PRO A 13 14.294 -11.290 2.609 1.00 51.34 O ATOM 196 CB PRO A 13 11.359 -12.879 3.540 1.00 11.51 C ATOM 197 CG PRO A 13 10.567 -11.790 2.902 1.00 2.53 C ATOM 198 CD PRO A 13 10.842 -10.551 3.709 1.00 0.22 C ATOM 0 HA PRO A 13 13.004 -12.624 4.993 1.00 61.34 H new ATOM 0 HB2 PRO A 13 11.612 -13.658 2.821 1.00 11.51 H new ATOM 0 HB3 PRO A 13 10.799 -13.357 4.344 1.00 11.51 H new ATOM 0 HG2 PRO A 13 10.861 -11.651 1.862 1.00 2.53 H new ATOM 0 HG3 PRO A 13 9.503 -12.029 2.903 1.00 2.53 H new ATOM 0 HD2 PRO A 13 10.827 -9.655 3.088 1.00 0.22 H new ATOM 0 HD3 PRO A 13 10.097 -10.408 4.492 1.00 0.22 H new ATOM 206 N LEU A 14 14.115 -13.530 2.724 1.00 4.30 N ATOM 207 CA LEU A 14 15.191 -13.774 1.769 1.00 20.23 C ATOM 208 C LEU A 14 14.776 -14.817 0.737 1.00 72.14 C ATOM 209 O LEU A 14 15.596 -15.612 0.277 1.00 2.20 O ATOM 210 CB LEU A 14 16.453 -14.237 2.500 1.00 74.30 C ATOM 211 CG LEU A 14 16.291 -15.454 3.413 1.00 43.35 C ATOM 212 CD1 LEU A 14 16.232 -16.733 2.592 1.00 51.42 C ATOM 213 CD2 LEU A 14 17.428 -15.518 4.422 1.00 45.33 C ATOM 0 H LEU A 14 13.679 -14.375 3.093 1.00 4.30 H new ATOM 0 HA LEU A 14 15.402 -12.839 1.249 1.00 20.23 H new ATOM 0 HB2 LEU A 14 17.217 -14.465 1.756 1.00 74.30 H new ATOM 0 HB3 LEU A 14 16.828 -13.406 3.098 1.00 74.30 H new ATOM 0 HG LEU A 14 15.353 -15.353 3.958 1.00 43.35 H new ATOM 0 HD11 LEU A 14 16.117 -17.588 3.258 1.00 51.42 H new ATOM 0 HD12 LEU A 14 15.384 -16.688 1.909 1.00 51.42 H new ATOM 0 HD13 LEU A 14 17.153 -16.841 2.020 1.00 51.42 H new ATOM 0 HD21 LEU A 14 17.297 -16.390 5.063 1.00 45.33 H new ATOM 0 HD22 LEU A 14 18.379 -15.595 3.894 1.00 45.33 H new ATOM 0 HD23 LEU A 14 17.424 -14.615 5.032 1.00 45.33 H new ATOM 225 N PHE A 15 13.497 -14.807 0.374 1.00 23.23 N ATOM 226 CA PHE A 15 12.973 -15.751 -0.606 1.00 21.54 C ATOM 227 C PHE A 15 13.107 -15.197 -2.021 1.00 21.21 C ATOM 228 O PHE A 15 12.549 -15.747 -2.971 1.00 0.40 O ATOM 229 CB PHE A 15 11.506 -16.068 -0.306 1.00 42.34 C ATOM 230 CG PHE A 15 10.564 -15.619 -1.387 1.00 31.33 C ATOM 231 CD1 PHE A 15 10.067 -14.326 -1.398 1.00 34.15 C ATOM 232 CD2 PHE A 15 10.176 -16.491 -2.392 1.00 11.35 C ATOM 233 CE1 PHE A 15 9.199 -13.911 -2.390 1.00 32.30 C ATOM 234 CE2 PHE A 15 9.309 -16.081 -3.387 1.00 34.41 C ATOM 235 CZ PHE A 15 8.820 -14.790 -3.387 1.00 3.44 C ATOM 0 H PHE A 15 12.805 -14.156 0.744 1.00 23.23 H new ATOM 0 HA PHE A 15 13.557 -16.669 -0.538 1.00 21.54 H new ATOM 0 HB2 PHE A 15 11.397 -17.143 -0.163 1.00 42.34 H new ATOM 0 HB3 PHE A 15 11.224 -15.591 0.633 1.00 42.34 H new ATOM 0 HD1 PHE A 15 10.361 -13.634 -0.622 1.00 34.15 H new ATOM 0 HD2 PHE A 15 10.555 -17.502 -2.398 1.00 11.35 H new ATOM 0 HE1 PHE A 15 8.817 -12.901 -2.386 1.00 32.30 H new ATOM 0 HE2 PHE A 15 9.014 -16.770 -4.164 1.00 34.41 H new ATOM 0 HZ PHE A 15 8.143 -14.468 -4.164 1.00 3.44 H new ATOM 245 N LYS A 16 13.851 -14.104 -2.154 1.00 20.32 N ATOM 246 CA LYS A 16 14.061 -13.474 -3.452 1.00 34.03 C ATOM 247 C LYS A 16 14.377 -14.517 -4.519 1.00 32.34 C ATOM 248 O LYS A 16 14.060 -14.335 -5.694 1.00 53.45 O ATOM 249 CB LYS A 16 15.198 -12.453 -3.368 1.00 71.44 C ATOM 250 CG LYS A 16 16.127 -12.673 -2.187 1.00 31.00 C ATOM 251 CD LYS A 16 16.785 -14.042 -2.242 1.00 10.51 C ATOM 252 CE LYS A 16 18.150 -14.031 -1.571 1.00 11.02 C ATOM 253 NZ LYS A 16 18.629 -15.408 -1.266 1.00 13.30 N ATOM 0 H LYS A 16 14.319 -13.636 -1.378 1.00 20.32 H new ATOM 0 HA LYS A 16 13.141 -12.962 -3.732 1.00 34.03 H new ATOM 0 HB2 LYS A 16 15.779 -12.493 -4.289 1.00 71.44 H new ATOM 0 HB3 LYS A 16 14.772 -11.452 -3.303 1.00 71.44 H new ATOM 0 HG2 LYS A 16 16.895 -11.899 -2.178 1.00 31.00 H new ATOM 0 HG3 LYS A 16 15.565 -12.575 -1.258 1.00 31.00 H new ATOM 0 HD2 LYS A 16 16.144 -14.775 -1.753 1.00 10.51 H new ATOM 0 HD3 LYS A 16 16.891 -14.354 -3.281 1.00 10.51 H new ATOM 0 HE2 LYS A 16 18.870 -13.531 -2.220 1.00 11.02 H new ATOM 0 HE3 LYS A 16 18.097 -13.452 -0.649 1.00 11.02 H new ATOM 0 HZ1 LYS A 16 19.562 -15.358 -0.809 1.00 13.30 H new ATOM 0 HZ2 LYS A 16 17.955 -15.876 -0.627 1.00 13.30 H new ATOM 0 HZ3 LYS A 16 18.704 -15.953 -2.149 1.00 13.30 H new ATOM 267 N THR A 17 15.003 -15.613 -4.101 1.00 73.40 N ATOM 268 CA THR A 17 15.361 -16.686 -5.020 1.00 42.03 C ATOM 269 C THR A 17 14.128 -17.244 -5.721 1.00 62.43 C ATOM 270 O THR A 17 14.141 -17.479 -6.931 1.00 5.35 O ATOM 271 CB THR A 17 16.086 -17.832 -4.291 1.00 23.54 C ATOM 272 OG1 THR A 17 16.750 -18.675 -5.239 1.00 51.04 O ATOM 273 CG2 THR A 17 15.106 -18.658 -3.471 1.00 10.44 C ATOM 0 H THR A 17 15.272 -15.781 -3.132 1.00 73.40 H new ATOM 0 HA THR A 17 16.033 -16.255 -5.762 1.00 42.03 H new ATOM 0 HB THR A 17 16.822 -17.394 -3.617 1.00 23.54 H new ATOM 0 HG1 THR A 17 17.210 -19.400 -4.766 1.00 51.04 H new ATOM 0 HG21 THR A 17 15.641 -19.461 -2.965 1.00 10.44 H new ATOM 0 HG22 THR A 17 14.624 -18.020 -2.730 1.00 10.44 H new ATOM 0 HG23 THR A 17 14.350 -19.085 -4.130 1.00 10.44 H new ATOM 281 N LEU A 18 13.063 -17.455 -4.956 1.00 21.31 N ATOM 282 CA LEU A 18 11.820 -17.986 -5.504 1.00 72.13 C ATOM 283 C LEU A 18 10.919 -16.860 -6.000 1.00 52.34 C ATOM 284 O LEU A 18 9.947 -17.098 -6.719 1.00 21.22 O ATOM 285 CB LEU A 18 11.086 -18.814 -4.448 1.00 11.00 C ATOM 286 CG LEU A 18 10.892 -20.296 -4.772 1.00 10.30 C ATOM 287 CD1 LEU A 18 10.582 -21.082 -3.508 1.00 23.41 C ATOM 288 CD2 LEU A 18 9.784 -20.476 -5.800 1.00 23.43 C ATOM 0 H LEU A 18 13.035 -17.266 -3.954 1.00 21.31 H new ATOM 0 HA LEU A 18 12.069 -18.627 -6.350 1.00 72.13 H new ATOM 0 HB2 LEU A 18 11.634 -18.737 -3.509 1.00 11.00 H new ATOM 0 HB3 LEU A 18 10.106 -18.368 -4.282 1.00 11.00 H new ATOM 0 HG LEU A 18 11.820 -20.681 -5.196 1.00 10.30 H new ATOM 0 HD11 LEU A 18 10.447 -22.134 -3.758 1.00 23.41 H new ATOM 0 HD12 LEU A 18 11.408 -20.979 -2.804 1.00 23.41 H new ATOM 0 HD13 LEU A 18 9.669 -20.697 -3.055 1.00 23.41 H new ATOM 0 HD21 LEU A 18 9.659 -21.537 -6.019 1.00 23.43 H new ATOM 0 HD22 LEU A 18 8.851 -20.075 -5.403 1.00 23.43 H new ATOM 0 HD23 LEU A 18 10.047 -19.945 -6.715 1.00 23.43 H new ATOM 300 N LEU A 19 11.249 -15.632 -5.615 1.00 34.14 N ATOM 301 CA LEU A 19 10.471 -14.467 -6.022 1.00 74.20 C ATOM 302 C LEU A 19 10.346 -14.399 -7.541 1.00 22.52 C ATOM 303 O LEU A 19 9.281 -14.087 -8.073 1.00 43.40 O ATOM 304 CB LEU A 19 11.119 -13.186 -5.494 1.00 61.24 C ATOM 305 CG LEU A 19 10.321 -11.898 -5.695 1.00 53.33 C ATOM 306 CD1 LEU A 19 9.176 -11.818 -4.697 1.00 43.20 C ATOM 307 CD2 LEU A 19 11.228 -10.683 -5.568 1.00 0.33 C ATOM 0 H LEU A 19 12.050 -15.417 -5.021 1.00 34.14 H new ATOM 0 HA LEU A 19 9.472 -14.562 -5.598 1.00 74.20 H new ATOM 0 HB2 LEU A 19 11.307 -13.311 -4.428 1.00 61.24 H new ATOM 0 HB3 LEU A 19 12.089 -13.068 -5.977 1.00 61.24 H new ATOM 0 HG LEU A 19 9.899 -11.908 -6.700 1.00 53.33 H new ATOM 0 HD11 LEU A 19 8.619 -10.894 -4.855 1.00 43.20 H new ATOM 0 HD12 LEU A 19 8.512 -12.671 -4.836 1.00 43.20 H new ATOM 0 HD13 LEU A 19 9.576 -11.831 -3.683 1.00 43.20 H new ATOM 0 HD21 LEU A 19 10.643 -9.775 -5.714 1.00 0.33 H new ATOM 0 HD22 LEU A 19 11.679 -10.668 -4.576 1.00 0.33 H new ATOM 0 HD23 LEU A 19 12.013 -10.734 -6.323 1.00 0.33 H new ATOM 319 N SER A 20 11.441 -14.697 -8.233 1.00 3.11 N ATOM 320 CA SER A 20 11.455 -14.668 -9.691 1.00 24.32 C ATOM 321 C SER A 20 10.556 -15.759 -10.264 1.00 55.33 C ATOM 322 O SER A 20 10.097 -15.666 -11.403 1.00 3.54 O ATOM 323 CB SER A 20 12.883 -14.843 -10.212 1.00 22.34 C ATOM 324 OG SER A 20 13.406 -13.616 -10.688 1.00 43.43 O ATOM 0 H SER A 20 12.330 -14.961 -7.808 1.00 3.11 H new ATOM 0 HA SER A 20 11.074 -13.699 -10.014 1.00 24.32 H new ATOM 0 HB2 SER A 20 13.519 -15.228 -9.415 1.00 22.34 H new ATOM 0 HB3 SER A 20 12.893 -15.582 -11.014 1.00 22.34 H new ATOM 0 HG SER A 20 14.320 -13.754 -11.014 1.00 43.43 H new ATOM 330 N ALA A 21 10.307 -16.792 -9.467 1.00 22.34 N ATOM 331 CA ALA A 21 9.461 -17.900 -9.893 1.00 21.02 C ATOM 332 C ALA A 21 7.993 -17.617 -9.591 1.00 23.41 C ATOM 333 O ALA A 21 7.118 -17.879 -10.416 1.00 12.21 O ATOM 334 CB ALA A 21 9.902 -19.191 -9.218 1.00 53.40 C ATOM 0 H ALA A 21 10.679 -16.885 -8.522 1.00 22.34 H new ATOM 0 HA ALA A 21 9.568 -18.013 -10.972 1.00 21.02 H new ATOM 0 HB1 ALA A 21 9.261 -20.010 -9.545 1.00 53.40 H new ATOM 0 HB2 ALA A 21 10.935 -19.408 -9.488 1.00 53.40 H new ATOM 0 HB3 ALA A 21 9.825 -19.081 -8.136 1.00 53.40 H new ATOM 340 N VAL A 22 7.731 -17.082 -8.403 1.00 34.44 N ATOM 341 CA VAL A 22 6.368 -16.764 -7.992 1.00 4.01 C ATOM 342 C VAL A 22 5.902 -15.450 -8.607 1.00 51.45 C ATOM 343 O VAL A 22 4.708 -15.241 -8.821 1.00 4.12 O ATOM 344 CB VAL A 22 6.252 -16.670 -6.459 1.00 32.20 C ATOM 345 CG1 VAL A 22 4.833 -16.302 -6.053 1.00 31.13 C ATOM 346 CG2 VAL A 22 6.678 -17.979 -5.812 1.00 31.14 C ATOM 0 H VAL A 22 8.444 -16.860 -7.708 1.00 34.44 H new ATOM 0 HA VAL A 22 5.732 -17.575 -8.348 1.00 4.01 H new ATOM 0 HB VAL A 22 6.920 -15.883 -6.108 1.00 32.20 H new ATOM 0 HG11 VAL A 22 4.770 -16.240 -4.967 1.00 31.13 H new ATOM 0 HG12 VAL A 22 4.569 -15.338 -6.487 1.00 31.13 H new ATOM 0 HG13 VAL A 22 4.142 -17.064 -6.414 1.00 31.13 H new ATOM 0 HG21 VAL A 22 6.590 -17.895 -4.729 1.00 31.14 H new ATOM 0 HG22 VAL A 22 6.037 -18.786 -6.167 1.00 31.14 H new ATOM 0 HG23 VAL A 22 7.713 -18.195 -6.076 1.00 31.14 H new ATOM 356 N GLY A 23 6.853 -14.565 -8.892 1.00 10.23 N ATOM 357 CA GLY A 23 6.520 -13.281 -9.481 1.00 32.12 C ATOM 358 C GLY A 23 6.124 -13.398 -10.939 1.00 52.33 C ATOM 359 O GLY A 23 5.380 -12.564 -11.456 1.00 45.23 O ATOM 0 H GLY A 23 7.848 -14.715 -8.725 1.00 10.23 H new ATOM 0 HA2 GLY A 23 5.702 -12.829 -8.921 1.00 32.12 H new ATOM 0 HA3 GLY A 23 7.375 -12.611 -9.393 1.00 32.12 H new ATOM 363 N SER A 24 6.623 -14.434 -11.605 1.00 75.33 N ATOM 364 CA SER A 24 6.321 -14.654 -13.015 1.00 12.11 C ATOM 365 C SER A 24 4.956 -15.315 -13.182 1.00 12.33 C ATOM 366 O SER A 24 4.259 -15.083 -14.169 1.00 35.41 O ATOM 367 CB SER A 24 7.403 -15.522 -13.661 1.00 14.05 C ATOM 368 OG SER A 24 7.159 -15.694 -15.046 1.00 31.11 O ATOM 0 H SER A 24 7.238 -15.134 -11.191 1.00 75.33 H new ATOM 0 HA SER A 24 6.299 -13.684 -13.512 1.00 12.11 H new ATOM 0 HB2 SER A 24 8.379 -15.060 -13.515 1.00 14.05 H new ATOM 0 HB3 SER A 24 7.434 -16.495 -13.170 1.00 14.05 H new ATOM 0 HG SER A 24 7.865 -16.251 -15.436 1.00 31.11 H new ATOM 374 N ALA A 25 4.581 -16.139 -12.208 1.00 45.35 N ATOM 375 CA ALA A 25 3.300 -16.832 -12.245 1.00 71.13 C ATOM 376 C ALA A 25 2.180 -15.945 -11.712 1.00 2.04 C ATOM 377 O ALA A 25 1.027 -16.065 -12.128 1.00 2.01 O ATOM 378 CB ALA A 25 3.377 -18.126 -11.448 1.00 15.41 C ATOM 0 H ALA A 25 5.147 -16.342 -11.384 1.00 45.35 H new ATOM 0 HA ALA A 25 3.074 -17.071 -13.284 1.00 71.13 H new ATOM 0 HB1 ALA A 25 2.413 -18.633 -11.484 1.00 15.41 H new ATOM 0 HB2 ALA A 25 4.143 -18.772 -11.876 1.00 15.41 H new ATOM 0 HB3 ALA A 25 3.630 -17.901 -10.412 1.00 15.41 H new ATOM 384 N LEU A 26 2.526 -15.055 -10.788 1.00 22.32 N ATOM 385 CA LEU A 26 1.550 -14.148 -10.196 1.00 55.50 C ATOM 386 C LEU A 26 1.276 -12.965 -11.120 1.00 34.02 C ATOM 387 O LEU A 26 0.254 -12.290 -10.994 1.00 2.32 O ATOM 388 CB LEU A 26 2.047 -13.645 -8.840 1.00 22.14 C ATOM 389 CG LEU A 26 1.192 -12.571 -8.167 1.00 32.24 C ATOM 390 CD1 LEU A 26 1.046 -12.859 -6.680 1.00 51.24 C ATOM 391 CD2 LEU A 26 1.796 -11.192 -8.388 1.00 74.01 C ATOM 0 H LEU A 26 3.476 -14.943 -10.433 1.00 22.32 H new ATOM 0 HA LEU A 26 0.620 -14.698 -10.053 1.00 55.50 H new ATOM 0 HB2 LEU A 26 2.122 -14.497 -8.164 1.00 22.14 H new ATOM 0 HB3 LEU A 26 3.055 -13.250 -8.969 1.00 22.14 H new ATOM 0 HG LEU A 26 0.200 -12.588 -8.619 1.00 32.24 H new ATOM 0 HD11 LEU A 26 0.434 -12.084 -6.218 1.00 51.24 H new ATOM 0 HD12 LEU A 26 0.568 -13.829 -6.542 1.00 51.24 H new ATOM 0 HD13 LEU A 26 2.031 -12.871 -6.213 1.00 51.24 H new ATOM 0 HD21 LEU A 26 1.174 -10.440 -7.902 1.00 74.01 H new ATOM 0 HD22 LEU A 26 2.800 -11.162 -7.964 1.00 74.01 H new ATOM 0 HD23 LEU A 26 1.848 -10.984 -9.457 1.00 74.01 H new ATOM 403 N SER A 27 2.194 -12.722 -12.049 1.00 51.25 N ATOM 404 CA SER A 27 2.052 -11.620 -12.994 1.00 2.10 C ATOM 405 C SER A 27 1.725 -12.140 -14.390 1.00 63.05 C ATOM 406 O SER A 27 1.518 -11.362 -15.322 1.00 32.33 O ATOM 407 CB SER A 27 3.335 -10.787 -13.035 1.00 21.21 C ATOM 408 OG SER A 27 3.533 -10.096 -11.814 1.00 4.20 O ATOM 0 H SER A 27 3.044 -13.273 -12.168 1.00 51.25 H new ATOM 0 HA SER A 27 1.229 -10.990 -12.658 1.00 2.10 H new ATOM 0 HB2 SER A 27 4.188 -11.437 -13.231 1.00 21.21 H new ATOM 0 HB3 SER A 27 3.282 -10.073 -13.857 1.00 21.21 H new ATOM 0 HG SER A 27 4.166 -10.594 -11.256 1.00 4.20 H new ATOM 414 N SER A 28 1.682 -13.461 -14.528 1.00 35.43 N ATOM 415 CA SER A 28 1.384 -14.087 -15.811 1.00 32.33 C ATOM 416 C SER A 28 -0.119 -14.106 -16.070 1.00 75.02 C ATOM 417 O SER A 28 -0.574 -14.572 -17.115 1.00 15.32 O ATOM 418 CB SER A 28 1.937 -15.513 -15.847 1.00 30.20 C ATOM 419 OG SER A 28 3.198 -15.555 -16.492 1.00 2.32 O ATOM 0 H SER A 28 1.850 -14.119 -13.767 1.00 35.43 H new ATOM 0 HA SER A 28 1.863 -13.499 -16.594 1.00 32.33 H new ATOM 0 HB2 SER A 28 2.032 -15.895 -14.831 1.00 30.20 H new ATOM 0 HB3 SER A 28 1.236 -16.165 -16.369 1.00 30.20 H new ATOM 0 HG SER A 28 3.910 -15.492 -15.822 1.00 2.32 H new ATOM 425 N SER A 29 -0.886 -13.596 -15.111 1.00 64.11 N ATOM 426 CA SER A 29 -2.338 -13.557 -15.233 1.00 32.13 C ATOM 427 C SER A 29 -2.847 -12.119 -15.208 1.00 30.04 C ATOM 428 O SER A 29 -3.958 -11.850 -14.753 1.00 50.40 O ATOM 429 CB SER A 29 -2.987 -14.360 -14.104 1.00 14.45 C ATOM 430 OG SER A 29 -2.275 -14.199 -12.889 1.00 13.21 O ATOM 0 H SER A 29 -0.525 -13.204 -14.241 1.00 64.11 H new ATOM 0 HA SER A 29 -2.610 -14.003 -16.190 1.00 32.13 H new ATOM 0 HB2 SER A 29 -4.019 -14.036 -13.970 1.00 14.45 H new ATOM 0 HB3 SER A 29 -3.017 -15.415 -14.375 1.00 14.45 H new ATOM 0 HG SER A 29 -2.711 -14.721 -12.183 1.00 13.21 H new ATOM 436 N GLY A 30 -2.024 -11.198 -15.700 1.00 52.11 N ATOM 437 CA GLY A 30 -2.407 -9.798 -15.725 1.00 72.31 C ATOM 438 C GLY A 30 -2.898 -9.356 -17.089 1.00 53.12 C ATOM 439 O GLY A 30 -2.886 -8.167 -17.406 1.00 22.13 O ATOM 0 H GLY A 30 -1.099 -11.396 -16.082 1.00 52.11 H new ATOM 0 HA2 GLY A 30 -3.190 -9.625 -14.987 1.00 72.31 H new ATOM 0 HA3 GLY A 30 -1.554 -9.186 -15.433 1.00 72.31 H new ATOM 443 N GLY A 31 -3.331 -10.316 -17.901 1.00 11.01 N ATOM 444 CA GLY A 31 -3.821 -9.999 -19.230 1.00 25.11 C ATOM 445 C GLY A 31 -5.328 -10.113 -19.335 1.00 15.43 C ATOM 446 O GLY A 31 -5.867 -10.314 -20.423 1.00 14.44 O ATOM 0 H GLY A 31 -3.351 -11.307 -17.662 1.00 11.01 H new ATOM 0 HA2 GLY A 31 -3.517 -8.986 -19.494 1.00 25.11 H new ATOM 0 HA3 GLY A 31 -3.358 -10.669 -19.954 1.00 25.11 H new ATOM 450 N GLN A 32 -6.010 -9.985 -18.201 1.00 32.12 N ATOM 451 CA GLN A 32 -7.465 -10.077 -18.170 1.00 70.23 C ATOM 452 C GLN A 32 -8.094 -8.698 -18.006 1.00 54.31 C ATOM 453 O GLN A 32 -9.317 -8.564 -17.967 1.00 30.35 O ATOM 454 CB GLN A 32 -7.915 -10.995 -17.032 1.00 73.05 C ATOM 455 CG GLN A 32 -7.598 -12.462 -17.272 1.00 62.24 C ATOM 456 CD GLN A 32 -8.820 -13.351 -17.155 1.00 15.32 C ATOM 457 OE1 GLN A 32 -9.421 -13.736 -18.158 1.00 61.14 O ATOM 458 NE2 GLN A 32 -9.196 -13.681 -15.925 1.00 33.22 N ATOM 0 H GLN A 32 -5.578 -9.817 -17.292 1.00 32.12 H new ATOM 0 HA GLN A 32 -7.798 -10.497 -19.119 1.00 70.23 H new ATOM 0 HB2 GLN A 32 -7.435 -10.675 -16.107 1.00 73.05 H new ATOM 0 HB3 GLN A 32 -8.990 -10.883 -16.889 1.00 73.05 H new ATOM 0 HG2 GLN A 32 -7.163 -12.578 -18.265 1.00 62.24 H new ATOM 0 HG3 GLN A 32 -6.846 -12.789 -16.554 1.00 62.24 H new ATOM 0 HE21 GLN A 32 -8.669 -13.339 -15.122 1.00 33.22 H new ATOM 0 HE22 GLN A 32 -10.012 -14.276 -15.784 1.00 33.22 H new ATOM 467 N GLU A 33 -7.250 -7.675 -17.911 1.00 35.03 N ATOM 468 CA GLU A 33 -7.726 -6.306 -17.749 1.00 44.14 C ATOM 469 C GLU A 33 -7.641 -5.542 -19.068 1.00 10.14 C ATOM 470 O GLU A 33 -7.900 -4.340 -19.117 1.00 42.11 O ATOM 471 CB GLU A 33 -6.911 -5.583 -16.675 1.00 44.10 C ATOM 472 CG GLU A 33 -7.393 -5.854 -15.260 1.00 25.41 C ATOM 473 CD GLU A 33 -6.436 -6.733 -14.476 1.00 55.34 C ATOM 474 OE1 GLU A 33 -5.341 -6.248 -14.123 1.00 30.12 O ATOM 475 OE2 GLU A 33 -6.783 -7.904 -14.217 1.00 50.02 O ATOM 0 H GLU A 33 -6.235 -7.768 -17.943 1.00 35.03 H new ATOM 0 HA GLU A 33 -8.770 -6.345 -17.437 1.00 44.14 H new ATOM 0 HB2 GLU A 33 -5.867 -5.885 -16.758 1.00 44.10 H new ATOM 0 HB3 GLU A 33 -6.948 -4.510 -16.863 1.00 44.10 H new ATOM 0 HG2 GLU A 33 -7.522 -4.907 -14.736 1.00 25.41 H new ATOM 0 HG3 GLU A 33 -8.371 -6.333 -15.299 1.00 25.41 H new TER 482 GLU A 33