USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 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+ -174:sc= -0.0926 (180deg=-0.139) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -46:sc= 1.2 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= 0.0777 USER MOD Single : A 28 SER OG : rot 89:sc= 1.25 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.119 K(o=-0.12,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.277 0.988 0.100 1.00 45.03 N ATOM 2 CA GLY A 1 2.272 -0.060 0.235 1.00 70.23 C ATOM 3 C GLY A 1 1.919 -1.300 -0.563 1.00 24.12 C ATOM 4 O GLY A 1 2.780 -2.137 -0.836 1.00 21.13 O ATOM 0 H1 GLY A 1 1.611 1.848 0.580 1.00 45.03 H new ATOM 0 H2 GLY A 1 1.122 1.192 -0.908 1.00 45.03 H new ATOM 0 H3 GLY A 1 0.384 0.676 0.532 1.00 45.03 H new ATOM 0 HA2 GLY A 1 3.240 0.317 -0.095 1.00 70.23 H new ATOM 0 HA3 GLY A 1 2.375 -0.326 1.287 1.00 70.23 H new ATOM 8 N PHE A 2 0.650 -1.420 -0.937 1.00 32.14 N ATOM 9 CA PHE A 2 0.185 -2.569 -1.705 1.00 55.54 C ATOM 10 C PHE A 2 0.773 -2.555 -3.113 1.00 55.24 C ATOM 11 O PHE A 2 0.682 -3.540 -3.846 1.00 22.53 O ATOM 12 CB PHE A 2 -1.344 -2.575 -1.779 1.00 2.42 C ATOM 13 CG PHE A 2 -1.982 -3.619 -0.909 1.00 24.54 C ATOM 14 CD1 PHE A 2 -1.566 -3.797 0.401 1.00 14.55 C ATOM 15 CD2 PHE A 2 -2.997 -4.424 -1.400 1.00 64.33 C ATOM 16 CE1 PHE A 2 -2.151 -4.758 1.204 1.00 52.20 C ATOM 17 CE2 PHE A 2 -3.585 -5.387 -0.602 1.00 74.12 C ATOM 18 CZ PHE A 2 -3.163 -5.553 0.702 1.00 23.20 C ATOM 0 H PHE A 2 -0.075 -0.736 -0.721 1.00 32.14 H new ATOM 0 HA PHE A 2 0.521 -3.474 -1.198 1.00 55.54 H new ATOM 0 HB2 PHE A 2 -1.718 -1.593 -1.488 1.00 2.42 H new ATOM 0 HB3 PHE A 2 -1.649 -2.739 -2.813 1.00 2.42 H new ATOM 0 HD1 PHE A 2 -0.776 -3.178 0.799 1.00 14.55 H new ATOM 0 HD2 PHE A 2 -3.333 -4.297 -2.419 1.00 64.33 H new ATOM 0 HE1 PHE A 2 -1.817 -4.887 2.223 1.00 52.20 H new ATOM 0 HE2 PHE A 2 -4.374 -6.009 -0.998 1.00 74.12 H new ATOM 0 HZ PHE A 2 -3.623 -6.303 1.328 1.00 23.20 H new ATOM 28 N PHE A 3 1.375 -1.430 -3.486 1.00 34.23 N ATOM 29 CA PHE A 3 1.976 -1.286 -4.806 1.00 64.12 C ATOM 30 C PHE A 3 3.499 -1.286 -4.713 1.00 24.23 C ATOM 31 O PHE A 3 4.193 -1.463 -5.714 1.00 3.44 O ATOM 32 CB PHE A 3 1.495 0.005 -5.471 1.00 41.03 C ATOM 33 CG PHE A 3 1.776 0.061 -6.946 1.00 20.43 C ATOM 34 CD1 PHE A 3 1.236 -0.884 -7.803 1.00 53.04 C ATOM 35 CD2 PHE A 3 2.580 1.058 -7.474 1.00 71.31 C ATOM 36 CE1 PHE A 3 1.493 -0.835 -9.160 1.00 64.54 C ATOM 37 CE2 PHE A 3 2.841 1.112 -8.830 1.00 72.45 C ATOM 38 CZ PHE A 3 2.296 0.164 -9.675 1.00 11.23 C ATOM 0 H PHE A 3 1.459 -0.605 -2.892 1.00 34.23 H new ATOM 0 HA PHE A 3 1.666 -2.137 -5.413 1.00 64.12 H new ATOM 0 HB2 PHE A 3 0.422 0.109 -5.310 1.00 41.03 H new ATOM 0 HB3 PHE A 3 1.975 0.855 -4.985 1.00 41.03 H new ATOM 0 HD1 PHE A 3 0.607 -1.668 -7.406 1.00 53.04 H new ATOM 0 HD2 PHE A 3 3.008 1.802 -6.818 1.00 71.31 H new ATOM 0 HE1 PHE A 3 1.066 -1.578 -9.818 1.00 64.54 H new ATOM 0 HE2 PHE A 3 3.470 1.894 -9.229 1.00 72.45 H new ATOM 0 HZ PHE A 3 2.497 0.204 -10.735 1.00 11.23 H new ATOM 48 N ALA A 4 4.012 -1.087 -3.503 1.00 10.51 N ATOM 49 CA ALA A 4 5.452 -1.065 -3.277 1.00 52.24 C ATOM 50 C ALA A 4 5.866 -2.132 -2.270 1.00 71.21 C ATOM 51 O ALA A 4 6.951 -2.066 -1.691 1.00 30.41 O ATOM 52 CB ALA A 4 5.891 0.312 -2.801 1.00 33.12 C ATOM 0 H ALA A 4 3.451 -0.939 -2.664 1.00 10.51 H new ATOM 0 HA ALA A 4 5.947 -1.285 -4.223 1.00 52.24 H new ATOM 0 HB1 ALA A 4 6.968 0.314 -2.636 1.00 33.12 H new ATOM 0 HB2 ALA A 4 5.638 1.056 -3.557 1.00 33.12 H new ATOM 0 HB3 ALA A 4 5.381 0.554 -1.869 1.00 33.12 H new ATOM 58 N LEU A 5 4.995 -3.115 -2.065 1.00 5.51 N ATOM 59 CA LEU A 5 5.271 -4.197 -1.126 1.00 54.22 C ATOM 60 C LEU A 5 6.157 -5.260 -1.766 1.00 24.31 C ATOM 61 O LEU A 5 6.686 -6.136 -1.080 1.00 43.23 O ATOM 62 CB LEU A 5 3.962 -4.828 -0.648 1.00 21.25 C ATOM 63 CG LEU A 5 4.090 -6.163 0.087 1.00 2.14 C ATOM 64 CD1 LEU A 5 3.011 -6.292 1.151 1.00 24.25 C ATOM 65 CD2 LEU A 5 4.014 -7.322 -0.895 1.00 62.33 C ATOM 0 H LEU A 5 4.093 -3.185 -2.536 1.00 5.51 H new ATOM 0 HA LEU A 5 5.800 -3.777 -0.270 1.00 54.22 H new ATOM 0 HB2 LEU A 5 3.460 -4.120 0.011 1.00 21.25 H new ATOM 0 HB3 LEU A 5 3.315 -4.973 -1.513 1.00 21.25 H new ATOM 0 HG LEU A 5 5.062 -6.193 0.579 1.00 2.14 H new ATOM 0 HD11 LEU A 5 3.118 -7.248 1.664 1.00 24.25 H new ATOM 0 HD12 LEU A 5 3.112 -5.481 1.872 1.00 24.25 H new ATOM 0 HD13 LEU A 5 2.029 -6.240 0.681 1.00 24.25 H new ATOM 0 HD21 LEU A 5 4.107 -8.264 -0.354 1.00 62.33 H new ATOM 0 HD22 LEU A 5 3.057 -7.295 -1.416 1.00 62.33 H new ATOM 0 HD23 LEU A 5 4.824 -7.238 -1.620 1.00 62.33 H new ATOM 77 N ILE A 6 6.317 -5.176 -3.082 1.00 70.43 N ATOM 78 CA ILE A 6 7.143 -6.130 -3.813 1.00 54.55 C ATOM 79 C ILE A 6 8.589 -6.085 -3.334 1.00 44.31 C ATOM 80 O ILE A 6 9.184 -7.103 -2.981 1.00 23.12 O ATOM 81 CB ILE A 6 7.107 -5.858 -5.329 1.00 61.51 C ATOM 82 CG1 ILE A 6 5.932 -6.596 -5.974 1.00 21.40 C ATOM 83 CG2 ILE A 6 8.420 -6.277 -5.973 1.00 24.41 C ATOM 84 CD1 ILE A 6 4.659 -6.532 -5.160 1.00 75.33 C ATOM 0 H ILE A 6 5.886 -4.458 -3.664 1.00 70.43 H new ATOM 0 HA ILE A 6 6.730 -7.120 -3.619 1.00 54.55 H new ATOM 0 HB ILE A 6 6.971 -4.788 -5.488 1.00 61.51 H new ATOM 0 HG12 ILE A 6 5.745 -6.172 -6.961 1.00 21.40 H new ATOM 0 HG13 ILE A 6 6.207 -7.640 -6.123 1.00 21.40 H new ATOM 0 HG21 ILE A 6 8.379 -6.079 -7.044 1.00 24.41 H new ATOM 0 HG22 ILE A 6 9.239 -5.711 -5.530 1.00 24.41 H new ATOM 0 HG23 ILE A 6 8.583 -7.342 -5.807 1.00 24.41 H new ATOM 0 HD11 ILE A 6 3.869 -7.076 -5.677 1.00 75.33 H new ATOM 0 HD12 ILE A 6 4.829 -6.982 -4.182 1.00 75.33 H new ATOM 0 HD13 ILE A 6 4.360 -5.491 -5.033 1.00 75.33 H new ATOM 96 N PRO A 7 9.171 -4.876 -3.319 1.00 14.10 N ATOM 97 CA PRO A 7 10.554 -4.668 -2.882 1.00 65.33 C ATOM 98 C PRO A 7 10.727 -4.878 -1.382 1.00 34.12 C ATOM 99 O PRO A 7 11.811 -5.226 -0.913 1.00 74.22 O ATOM 100 CB PRO A 7 10.828 -3.209 -3.253 1.00 42.40 C ATOM 101 CG PRO A 7 9.486 -2.562 -3.263 1.00 71.33 C ATOM 102 CD PRO A 7 8.521 -3.619 -3.726 1.00 42.34 C ATOM 0 HA PRO A 7 11.239 -5.376 -3.348 1.00 65.33 H new ATOM 0 HB2 PRO A 7 11.491 -2.734 -2.530 1.00 42.40 H new ATOM 0 HB3 PRO A 7 11.312 -3.132 -4.227 1.00 42.40 H new ATOM 0 HG2 PRO A 7 9.220 -2.199 -2.270 1.00 71.33 H new ATOM 0 HG3 PRO A 7 9.473 -1.701 -3.932 1.00 71.33 H new ATOM 0 HD2 PRO A 7 7.543 -3.503 -3.259 1.00 42.34 H new ATOM 0 HD3 PRO A 7 8.366 -3.577 -4.804 1.00 42.34 H new ATOM 110 N LYS A 8 9.651 -4.665 -0.632 1.00 54.20 N ATOM 111 CA LYS A 8 9.681 -4.832 0.816 1.00 22.01 C ATOM 112 C LYS A 8 9.449 -6.290 1.200 1.00 14.34 C ATOM 113 O LYS A 8 9.821 -6.720 2.293 1.00 73.15 O ATOM 114 CB LYS A 8 8.623 -3.945 1.475 1.00 13.30 C ATOM 115 CG LYS A 8 8.490 -2.575 0.831 1.00 24.42 C ATOM 116 CD LYS A 8 9.638 -1.660 1.226 1.00 75.41 C ATOM 117 CE LYS A 8 9.185 -0.592 2.209 1.00 23.05 C ATOM 118 NZ LYS A 8 8.929 0.710 1.535 1.00 51.45 N ATOM 0 H LYS A 8 8.746 -4.376 -1.004 1.00 54.20 H new ATOM 0 HA LYS A 8 10.668 -4.534 1.171 1.00 22.01 H new ATOM 0 HB2 LYS A 8 7.659 -4.452 1.433 1.00 13.30 H new ATOM 0 HB3 LYS A 8 8.872 -3.819 2.529 1.00 13.30 H new ATOM 0 HG2 LYS A 8 8.465 -2.682 -0.253 1.00 24.42 H new ATOM 0 HG3 LYS A 8 7.544 -2.122 1.128 1.00 24.42 H new ATOM 0 HD2 LYS A 8 10.439 -2.250 1.672 1.00 75.41 H new ATOM 0 HD3 LYS A 8 10.050 -1.185 0.335 1.00 75.41 H new ATOM 0 HE2 LYS A 8 8.278 -0.924 2.713 1.00 23.05 H new ATOM 0 HE3 LYS A 8 9.947 -0.459 2.977 1.00 23.05 H new ATOM 0 HZ1 LYS A 8 8.622 1.411 2.239 1.00 51.45 H new ATOM 0 HZ2 LYS A 8 9.801 1.040 1.075 1.00 51.45 H new ATOM 0 HZ3 LYS A 8 8.184 0.590 0.819 1.00 51.45 H new ATOM 132 N ILE A 9 8.833 -7.044 0.296 1.00 21.34 N ATOM 133 CA ILE A 9 8.554 -8.454 0.541 1.00 41.12 C ATOM 134 C ILE A 9 9.840 -9.233 0.793 1.00 64.23 C ATOM 135 O ILE A 9 9.877 -10.138 1.627 1.00 14.35 O ATOM 136 CB ILE A 9 7.804 -9.093 -0.643 1.00 15.34 C ATOM 137 CG1 ILE A 9 6.804 -10.135 -0.138 1.00 14.13 C ATOM 138 CG2 ILE A 9 8.788 -9.723 -1.616 1.00 61.20 C ATOM 139 CD1 ILE A 9 7.453 -11.298 0.578 1.00 21.34 C ATOM 0 H ILE A 9 8.518 -6.703 -0.612 1.00 21.34 H new ATOM 0 HA ILE A 9 7.923 -8.501 1.429 1.00 41.12 H new ATOM 0 HB ILE A 9 7.253 -8.313 -1.169 1.00 15.34 H new ATOM 0 HG12 ILE A 9 6.098 -9.652 0.537 1.00 14.13 H new ATOM 0 HG13 ILE A 9 6.229 -10.514 -0.983 1.00 14.13 H new ATOM 0 HG21 ILE A 9 8.242 -10.170 -2.447 1.00 61.20 H new ATOM 0 HG22 ILE A 9 9.464 -8.957 -1.996 1.00 61.20 H new ATOM 0 HG23 ILE A 9 9.364 -10.494 -1.103 1.00 61.20 H new ATOM 0 HD11 ILE A 9 6.684 -11.997 0.908 1.00 21.34 H new ATOM 0 HD12 ILE A 9 8.138 -11.806 -0.100 1.00 21.34 H new ATOM 0 HD13 ILE A 9 8.005 -10.930 1.443 1.00 21.34 H new ATOM 151 N ILE A 10 10.894 -8.875 0.067 1.00 63.21 N ATOM 152 CA ILE A 10 12.184 -9.539 0.214 1.00 74.11 C ATOM 153 C ILE A 10 13.079 -8.789 1.194 1.00 22.54 C ATOM 154 O ILE A 10 14.024 -9.355 1.744 1.00 3.44 O ATOM 155 CB ILE A 10 12.911 -9.662 -1.138 1.00 1.40 C ATOM 156 CG1 ILE A 10 12.065 -10.467 -2.126 1.00 53.22 C ATOM 157 CG2 ILE A 10 14.274 -10.310 -0.949 1.00 4.11 C ATOM 158 CD1 ILE A 10 11.615 -11.806 -1.586 1.00 22.14 C ATOM 0 H ILE A 10 10.880 -8.129 -0.629 1.00 63.21 H new ATOM 0 HA ILE A 10 11.983 -10.538 0.601 1.00 74.11 H new ATOM 0 HB ILE A 10 13.059 -8.662 -1.546 1.00 1.40 H new ATOM 0 HG12 ILE A 10 11.187 -9.882 -2.401 1.00 53.22 H new ATOM 0 HG13 ILE A 10 12.640 -10.627 -3.038 1.00 53.22 H new ATOM 0 HG21 ILE A 10 14.776 -10.390 -1.913 1.00 4.11 H new ATOM 0 HG22 ILE A 10 14.877 -9.700 -0.276 1.00 4.11 H new ATOM 0 HG23 ILE A 10 14.148 -11.305 -0.522 1.00 4.11 H new ATOM 0 HD11 ILE A 10 11.020 -12.321 -2.340 1.00 22.14 H new ATOM 0 HD12 ILE A 10 12.488 -12.410 -1.337 1.00 22.14 H new ATOM 0 HD13 ILE A 10 11.012 -11.653 -0.691 1.00 22.14 H new ATOM 170 N SER A 11 12.774 -7.514 1.410 1.00 41.23 N ATOM 171 CA SER A 11 13.553 -6.685 2.323 1.00 74.31 C ATOM 172 C SER A 11 13.735 -7.382 3.668 1.00 74.43 C ATOM 173 O SER A 11 14.793 -7.289 4.290 1.00 53.23 O ATOM 174 CB SER A 11 12.869 -5.332 2.526 1.00 40.34 C ATOM 175 OG SER A 11 11.760 -5.446 3.401 1.00 64.22 O ATOM 0 H SER A 11 11.993 -7.032 0.965 1.00 41.23 H new ATOM 0 HA SER A 11 14.536 -6.525 1.880 1.00 74.31 H new ATOM 0 HB2 SER A 11 13.584 -4.617 2.932 1.00 40.34 H new ATOM 0 HB3 SER A 11 12.538 -4.941 1.564 1.00 40.34 H new ATOM 0 HG SER A 11 11.224 -6.227 3.150 1.00 64.22 H new ATOM 181 N SER A 12 12.694 -8.081 4.110 1.00 23.53 N ATOM 182 CA SER A 12 12.737 -8.792 5.383 1.00 15.21 C ATOM 183 C SER A 12 13.227 -10.224 5.190 1.00 11.41 C ATOM 184 O SER A 12 14.349 -10.577 5.554 1.00 73.12 O ATOM 185 CB SER A 12 11.352 -8.798 6.034 1.00 70.32 C ATOM 186 OG SER A 12 11.254 -7.799 7.034 1.00 52.13 O ATOM 0 H SER A 12 11.812 -8.170 3.606 1.00 23.53 H new ATOM 0 HA SER A 12 13.437 -8.273 6.038 1.00 15.21 H new ATOM 0 HB2 SER A 12 10.589 -8.632 5.274 1.00 70.32 H new ATOM 0 HB3 SER A 12 11.157 -9.777 6.473 1.00 70.32 H new ATOM 0 HG SER A 12 10.359 -7.822 7.433 1.00 52.13 H new ATOM 192 N PRO A 13 12.366 -11.069 4.604 1.00 43.14 N ATOM 193 CA PRO A 13 12.689 -12.476 4.348 1.00 54.22 C ATOM 194 C PRO A 13 13.744 -12.640 3.259 1.00 31.25 C ATOM 195 O PRO A 13 14.312 -11.659 2.778 1.00 53.03 O ATOM 196 CB PRO A 13 11.353 -13.068 3.892 1.00 61.54 C ATOM 197 CG PRO A 13 10.596 -11.913 3.334 1.00 4.53 C ATOM 198 CD PRO A 13 11.012 -10.716 4.144 1.00 4.14 C ATOM 0 HA PRO A 13 13.110 -12.964 5.227 1.00 54.22 H new ATOM 0 HB2 PRO A 13 11.500 -13.844 3.141 1.00 61.54 H new ATOM 0 HB3 PRO A 13 10.819 -13.526 4.724 1.00 61.54 H new ATOM 0 HG2 PRO A 13 10.826 -11.769 2.278 1.00 4.53 H new ATOM 0 HG3 PRO A 13 9.521 -12.079 3.406 1.00 4.53 H new ATOM 0 HD2 PRO A 13 11.016 -9.806 3.544 1.00 4.14 H new ATOM 0 HD3 PRO A 13 10.336 -10.542 4.981 1.00 4.14 H new ATOM 206 N LEU A 14 14.002 -13.885 2.876 1.00 61.44 N ATOM 207 CA LEU A 14 14.990 -14.178 1.843 1.00 74.54 C ATOM 208 C LEU A 14 14.444 -15.189 0.839 1.00 40.14 C ATOM 209 O LEU A 14 15.100 -16.181 0.522 1.00 63.15 O ATOM 210 CB LEU A 14 16.275 -14.714 2.476 1.00 60.45 C ATOM 211 CG LEU A 14 17.577 -14.349 1.763 1.00 43.45 C ATOM 212 CD1 LEU A 14 18.749 -14.404 2.730 1.00 23.20 C ATOM 213 CD2 LEU A 14 17.816 -15.275 0.579 1.00 32.22 C ATOM 0 H LEU A 14 13.541 -14.708 3.265 1.00 61.44 H new ATOM 0 HA LEU A 14 15.212 -13.251 1.314 1.00 74.54 H new ATOM 0 HB2 LEU A 14 16.331 -14.349 3.501 1.00 60.45 H new ATOM 0 HB3 LEU A 14 16.205 -15.800 2.528 1.00 60.45 H new ATOM 0 HG LEU A 14 17.489 -13.329 1.388 1.00 43.45 H new ATOM 0 HD11 LEU A 14 19.667 -14.141 2.204 1.00 23.20 H new ATOM 0 HD12 LEU A 14 18.582 -13.699 3.544 1.00 23.20 H new ATOM 0 HD13 LEU A 14 18.839 -15.412 3.136 1.00 23.20 H new ATOM 0 HD21 LEU A 14 18.747 -15.000 0.084 1.00 32.22 H new ATOM 0 HD22 LEU A 14 17.882 -16.305 0.930 1.00 32.22 H new ATOM 0 HD23 LEU A 14 16.990 -15.185 -0.126 1.00 32.22 H new ATOM 225 N PHE A 15 13.240 -14.929 0.340 1.00 41.41 N ATOM 226 CA PHE A 15 12.606 -15.815 -0.630 1.00 3.44 C ATOM 227 C PHE A 15 12.700 -15.236 -2.038 1.00 44.53 C ATOM 228 O PHE A 15 12.096 -15.754 -2.977 1.00 55.21 O ATOM 229 CB PHE A 15 11.140 -16.046 -0.258 1.00 62.53 C ATOM 230 CG PHE A 15 10.173 -15.528 -1.284 1.00 31.32 C ATOM 231 CD1 PHE A 15 9.765 -14.204 -1.264 1.00 32.33 C ATOM 232 CD2 PHE A 15 9.672 -16.365 -2.268 1.00 40.11 C ATOM 233 CE1 PHE A 15 8.874 -13.725 -2.206 1.00 22.23 C ATOM 234 CE2 PHE A 15 8.781 -15.891 -3.213 1.00 64.31 C ATOM 235 CZ PHE A 15 8.383 -14.569 -3.182 1.00 71.44 C ATOM 0 H PHE A 15 12.684 -14.112 0.591 1.00 41.41 H new ATOM 0 HA PHE A 15 13.133 -16.769 -0.613 1.00 3.44 H new ATOM 0 HB2 PHE A 15 10.973 -17.114 -0.119 1.00 62.53 H new ATOM 0 HB3 PHE A 15 10.936 -15.564 0.698 1.00 62.53 H new ATOM 0 HD1 PHE A 15 10.147 -13.539 -0.504 1.00 32.33 H new ATOM 0 HD2 PHE A 15 9.981 -17.399 -2.297 1.00 40.11 H new ATOM 0 HE1 PHE A 15 8.562 -12.691 -2.179 1.00 22.23 H new ATOM 0 HE2 PHE A 15 8.397 -16.554 -3.974 1.00 64.31 H new ATOM 0 HZ PHE A 15 7.689 -14.196 -3.920 1.00 71.44 H new ATOM 245 N LYS A 16 13.463 -14.157 -2.178 1.00 42.41 N ATOM 246 CA LYS A 16 13.639 -13.505 -3.471 1.00 33.51 C ATOM 247 C LYS A 16 13.884 -14.535 -4.570 1.00 12.33 C ATOM 248 O LYS A 16 13.569 -14.300 -5.737 1.00 2.41 O ATOM 249 CB LYS A 16 14.806 -12.518 -3.413 1.00 41.41 C ATOM 250 CG LYS A 16 15.855 -12.875 -2.374 1.00 72.32 C ATOM 251 CD LYS A 16 16.489 -14.225 -2.664 1.00 60.30 C ATOM 252 CE LYS A 16 17.979 -14.219 -2.356 1.00 54.25 C ATOM 253 NZ LYS A 16 18.780 -13.718 -3.507 1.00 43.11 N ATOM 0 H LYS A 16 13.970 -13.715 -1.411 1.00 42.41 H new ATOM 0 HA LYS A 16 12.723 -12.961 -3.704 1.00 33.51 H new ATOM 0 HB2 LYS A 16 15.280 -12.471 -4.394 1.00 41.41 H new ATOM 0 HB3 LYS A 16 14.418 -11.522 -3.198 1.00 41.41 H new ATOM 0 HG2 LYS A 16 16.627 -12.106 -2.356 1.00 72.32 H new ATOM 0 HG3 LYS A 16 15.398 -12.892 -1.385 1.00 72.32 H new ATOM 0 HD2 LYS A 16 15.997 -14.995 -2.070 1.00 60.30 H new ATOM 0 HD3 LYS A 16 16.334 -14.483 -3.711 1.00 60.30 H new ATOM 0 HE2 LYS A 16 18.167 -13.594 -1.483 1.00 54.25 H new ATOM 0 HE3 LYS A 16 18.301 -15.228 -2.101 1.00 54.25 H new ATOM 0 HZ1 LYS A 16 19.790 -13.729 -3.258 1.00 43.11 H new ATOM 0 HZ2 LYS A 16 18.620 -14.329 -4.333 1.00 43.11 H new ATOM 0 HZ3 LYS A 16 18.490 -12.745 -3.734 1.00 43.11 H new ATOM 267 N THR A 17 14.446 -15.678 -4.189 1.00 44.41 N ATOM 268 CA THR A 17 14.733 -16.743 -5.142 1.00 2.34 C ATOM 269 C THR A 17 13.452 -17.271 -5.777 1.00 65.52 C ATOM 270 O THR A 17 13.399 -17.510 -6.984 1.00 60.54 O ATOM 271 CB THR A 17 15.480 -17.911 -4.470 1.00 51.23 C ATOM 272 OG1 THR A 17 16.126 -18.714 -5.464 1.00 23.54 O ATOM 273 CG2 THR A 17 14.522 -18.771 -3.659 1.00 41.45 C ATOM 0 H THR A 17 14.711 -15.890 -3.227 1.00 44.41 H new ATOM 0 HA THR A 17 15.368 -16.313 -5.916 1.00 2.34 H new ATOM 0 HB THR A 17 16.229 -17.496 -3.796 1.00 51.23 H new ATOM 0 HG1 THR A 17 16.600 -19.454 -5.030 1.00 23.54 H new ATOM 0 HG21 THR A 17 15.072 -19.589 -3.194 1.00 41.45 H new ATOM 0 HG22 THR A 17 14.053 -18.163 -2.885 1.00 41.45 H new ATOM 0 HG23 THR A 17 13.753 -19.178 -4.316 1.00 41.45 H new ATOM 281 N LEU A 18 12.422 -17.452 -4.958 1.00 41.24 N ATOM 282 CA LEU A 18 11.140 -17.952 -5.441 1.00 74.01 C ATOM 283 C LEU A 18 10.261 -16.808 -5.939 1.00 24.53 C ATOM 284 O LEU A 18 9.283 -17.029 -6.654 1.00 0.40 O ATOM 285 CB LEU A 18 10.418 -18.718 -4.331 1.00 62.40 C ATOM 286 CG LEU A 18 10.156 -20.201 -4.600 1.00 1.33 C ATOM 287 CD1 LEU A 18 10.099 -20.978 -3.294 1.00 11.12 C ATOM 288 CD2 LEU A 18 8.866 -20.380 -5.386 1.00 72.13 C ATOM 0 H LEU A 18 12.450 -17.260 -3.957 1.00 41.24 H new ATOM 0 HA LEU A 18 11.333 -18.627 -6.275 1.00 74.01 H new ATOM 0 HB2 LEU A 18 11.006 -18.633 -3.417 1.00 62.40 H new ATOM 0 HB3 LEU A 18 9.462 -18.229 -4.142 1.00 62.40 H new ATOM 0 HG LEU A 18 10.979 -20.594 -5.197 1.00 1.33 H new ATOM 0 HD11 LEU A 18 9.912 -22.031 -3.505 1.00 11.12 H new ATOM 0 HD12 LEU A 18 11.049 -20.876 -2.768 1.00 11.12 H new ATOM 0 HD13 LEU A 18 9.296 -20.584 -2.671 1.00 11.12 H new ATOM 0 HD21 LEU A 18 8.695 -21.441 -5.568 1.00 72.13 H new ATOM 0 HD22 LEU A 18 8.032 -19.971 -4.815 1.00 72.13 H new ATOM 0 HD23 LEU A 18 8.945 -19.856 -6.339 1.00 72.13 H new ATOM 300 N LEU A 19 10.618 -15.587 -5.558 1.00 0.23 N ATOM 301 CA LEU A 19 9.864 -14.407 -5.967 1.00 72.10 C ATOM 302 C LEU A 19 9.731 -14.345 -7.485 1.00 65.13 C ATOM 303 O LEU A 19 8.655 -14.067 -8.014 1.00 2.42 O ATOM 304 CB LEU A 19 10.544 -13.138 -5.451 1.00 23.12 C ATOM 305 CG LEU A 19 9.736 -11.846 -5.572 1.00 53.03 C ATOM 306 CD1 LEU A 19 8.268 -12.156 -5.824 1.00 23.24 C ATOM 307 CD2 LEU A 19 9.896 -10.996 -4.320 1.00 63.50 C ATOM 0 H LEU A 19 11.425 -15.388 -4.967 1.00 0.23 H new ATOM 0 HA LEU A 19 8.865 -14.477 -5.536 1.00 72.10 H new ATOM 0 HB2 LEU A 19 10.798 -13.287 -4.401 1.00 23.12 H new ATOM 0 HB3 LEU A 19 11.482 -13.008 -5.990 1.00 23.12 H new ATOM 0 HG LEU A 19 10.118 -11.280 -6.422 1.00 53.03 H new ATOM 0 HD11 LEU A 19 7.708 -11.224 -5.907 1.00 23.24 H new ATOM 0 HD12 LEU A 19 8.170 -12.722 -6.750 1.00 23.24 H new ATOM 0 HD13 LEU A 19 7.873 -12.744 -4.995 1.00 23.24 H new ATOM 0 HD21 LEU A 19 9.314 -10.081 -4.425 1.00 63.50 H new ATOM 0 HD22 LEU A 19 9.542 -11.554 -3.453 1.00 63.50 H new ATOM 0 HD23 LEU A 19 10.948 -10.743 -4.184 1.00 63.50 H new ATOM 319 N SER A 20 10.833 -14.609 -8.181 1.00 53.55 N ATOM 320 CA SER A 20 10.840 -14.581 -9.639 1.00 63.24 C ATOM 321 C SER A 20 9.964 -15.693 -10.208 1.00 51.01 C ATOM 322 O SER A 20 9.528 -15.628 -11.357 1.00 71.11 O ATOM 323 CB SER A 20 12.270 -14.723 -10.166 1.00 32.32 C ATOM 324 OG SER A 20 12.769 -13.480 -10.629 1.00 74.40 O ATOM 0 H SER A 20 11.731 -14.844 -7.759 1.00 53.55 H new ATOM 0 HA SER A 20 10.435 -13.622 -9.961 1.00 63.24 H new ATOM 0 HB2 SER A 20 12.916 -15.106 -9.376 1.00 32.32 H new ATOM 0 HB3 SER A 20 12.292 -15.452 -10.976 1.00 32.32 H new ATOM 0 HG SER A 20 13.684 -13.597 -10.959 1.00 74.40 H new ATOM 330 N ALA A 21 9.711 -16.713 -9.394 1.00 55.35 N ATOM 331 CA ALA A 21 8.885 -17.838 -9.814 1.00 60.35 C ATOM 332 C ALA A 21 7.408 -17.563 -9.553 1.00 60.42 C ATOM 333 O ALA A 21 6.558 -17.820 -10.406 1.00 20.31 O ATOM 334 CB ALA A 21 9.322 -19.109 -9.100 1.00 51.32 C ATOM 0 H ALA A 21 10.066 -16.783 -8.440 1.00 55.35 H new ATOM 0 HA ALA A 21 9.018 -17.973 -10.887 1.00 60.35 H new ATOM 0 HB1 ALA A 21 8.697 -19.941 -9.423 1.00 51.32 H new ATOM 0 HB2 ALA A 21 10.363 -19.322 -9.342 1.00 51.32 H new ATOM 0 HB3 ALA A 21 9.220 -18.975 -8.023 1.00 51.32 H new ATOM 340 N VAL A 22 7.109 -17.040 -8.368 1.00 73.25 N ATOM 341 CA VAL A 22 5.734 -16.730 -7.995 1.00 72.20 C ATOM 342 C VAL A 22 5.275 -15.421 -8.626 1.00 51.43 C ATOM 343 O VAL A 22 4.086 -15.220 -8.871 1.00 70.53 O ATOM 344 CB VAL A 22 5.576 -16.633 -6.466 1.00 32.30 C ATOM 345 CG1 VAL A 22 4.145 -16.271 -6.099 1.00 32.43 C ATOM 346 CG2 VAL A 22 5.991 -17.939 -5.804 1.00 51.41 C ATOM 0 H VAL A 22 7.800 -16.822 -7.650 1.00 73.25 H new ATOM 0 HA VAL A 22 5.114 -17.546 -8.366 1.00 72.20 H new ATOM 0 HB VAL A 22 6.231 -15.842 -6.100 1.00 32.30 H new ATOM 0 HG11 VAL A 22 4.053 -16.207 -5.015 1.00 32.43 H new ATOM 0 HG12 VAL A 22 3.888 -15.309 -6.543 1.00 32.43 H new ATOM 0 HG13 VAL A 22 3.468 -17.037 -6.476 1.00 32.43 H new ATOM 0 HG21 VAL A 22 5.873 -17.853 -4.724 1.00 51.41 H new ATOM 0 HG22 VAL A 22 5.364 -18.750 -6.174 1.00 51.41 H new ATOM 0 HG23 VAL A 22 7.034 -18.151 -6.039 1.00 51.41 H new ATOM 356 N GLY A 23 6.227 -14.530 -8.888 1.00 62.32 N ATOM 357 CA GLY A 23 5.901 -13.250 -9.489 1.00 60.44 C ATOM 358 C GLY A 23 5.535 -13.375 -10.955 1.00 52.21 C ATOM 359 O GLY A 23 4.802 -12.544 -11.491 1.00 74.14 O ATOM 0 H GLY A 23 7.218 -14.672 -8.695 1.00 62.32 H new ATOM 0 HA2 GLY A 23 5.070 -12.799 -8.947 1.00 60.44 H new ATOM 0 HA3 GLY A 23 6.752 -12.576 -9.386 1.00 60.44 H new ATOM 363 N SER A 24 6.048 -14.414 -11.605 1.00 73.44 N ATOM 364 CA SER A 24 5.775 -14.642 -13.020 1.00 12.43 C ATOM 365 C SER A 24 4.414 -15.304 -13.211 1.00 32.02 C ATOM 366 O SER A 24 3.734 -15.074 -14.211 1.00 24.22 O ATOM 367 CB SER A 24 6.870 -15.512 -13.639 1.00 31.43 C ATOM 368 OG SER A 24 6.332 -16.396 -14.607 1.00 22.41 O ATOM 0 H SER A 24 6.655 -15.112 -11.175 1.00 73.44 H new ATOM 0 HA SER A 24 5.763 -13.675 -13.523 1.00 12.43 H new ATOM 0 HB2 SER A 24 7.625 -14.877 -14.102 1.00 31.43 H new ATOM 0 HB3 SER A 24 7.370 -16.084 -12.857 1.00 31.43 H new ATOM 0 HG SER A 24 7.052 -16.940 -14.989 1.00 22.41 H new ATOM 374 N ALA A 25 4.023 -16.128 -12.244 1.00 13.20 N ATOM 375 CA ALA A 25 2.743 -16.823 -12.304 1.00 12.44 C ATOM 376 C ALA A 25 1.612 -15.936 -11.793 1.00 3.41 C ATOM 377 O ALA A 25 0.467 -16.059 -12.229 1.00 31.42 O ATOM 378 CB ALA A 25 2.806 -18.114 -11.502 1.00 73.43 C ATOM 0 H ALA A 25 4.574 -16.330 -11.410 1.00 13.20 H new ATOM 0 HA ALA A 25 2.537 -17.065 -13.347 1.00 12.44 H new ATOM 0 HB1 ALA A 25 1.844 -18.623 -11.555 1.00 73.43 H new ATOM 0 HB2 ALA A 25 3.581 -18.760 -11.913 1.00 73.43 H new ATOM 0 HB3 ALA A 25 3.038 -17.885 -10.462 1.00 73.43 H new ATOM 384 N LEU A 26 1.941 -15.042 -10.867 1.00 15.34 N ATOM 385 CA LEU A 26 0.952 -14.134 -10.296 1.00 10.45 C ATOM 386 C LEU A 26 0.693 -12.955 -11.228 1.00 54.30 C ATOM 387 O LEU A 26 -0.332 -12.281 -11.123 1.00 0.35 O ATOM 388 CB LEU A 26 1.425 -13.626 -8.932 1.00 54.22 C ATOM 389 CG LEU A 26 0.435 -12.750 -8.162 1.00 44.04 C ATOM 390 CD1 LEU A 26 0.293 -13.238 -6.729 1.00 61.42 C ATOM 391 CD2 LEU A 26 0.878 -11.294 -8.190 1.00 61.33 C ATOM 0 H LEU A 26 2.884 -14.926 -10.496 1.00 15.34 H new ATOM 0 HA LEU A 26 0.020 -14.685 -10.169 1.00 10.45 H new ATOM 0 HB2 LEU A 26 1.675 -14.487 -8.313 1.00 54.22 H new ATOM 0 HB3 LEU A 26 2.345 -13.059 -9.077 1.00 54.22 H new ATOM 0 HG LEU A 26 -0.539 -12.823 -8.647 1.00 44.04 H new ATOM 0 HD11 LEU A 26 -0.415 -12.603 -6.197 1.00 61.42 H new ATOM 0 HD12 LEU A 26 -0.070 -14.266 -6.729 1.00 61.42 H new ATOM 0 HD13 LEU A 26 1.262 -13.196 -6.233 1.00 61.42 H new ATOM 0 HD21 LEU A 26 0.162 -10.685 -7.638 1.00 61.33 H new ATOM 0 HD22 LEU A 26 1.862 -11.204 -7.730 1.00 61.33 H new ATOM 0 HD23 LEU A 26 0.927 -10.948 -9.223 1.00 61.33 H new ATOM 403 N SER A 27 1.627 -12.713 -12.142 1.00 70.10 N ATOM 404 CA SER A 27 1.500 -11.615 -13.093 1.00 4.44 C ATOM 405 C SER A 27 1.202 -12.140 -14.494 1.00 25.24 C ATOM 406 O SER A 27 1.012 -11.366 -15.431 1.00 72.15 O ATOM 407 CB SER A 27 2.781 -10.778 -13.111 1.00 62.11 C ATOM 408 OG SER A 27 2.546 -9.498 -13.672 1.00 63.11 O ATOM 0 H SER A 27 2.480 -13.263 -12.244 1.00 70.10 H new ATOM 0 HA SER A 27 0.668 -10.987 -12.776 1.00 4.44 H new ATOM 0 HB2 SER A 27 3.162 -10.669 -12.096 1.00 62.11 H new ATOM 0 HB3 SER A 27 3.549 -11.295 -13.686 1.00 62.11 H new ATOM 0 HG SER A 27 1.991 -9.589 -14.475 1.00 63.11 H new ATOM 414 N SER A 28 1.164 -13.462 -14.627 1.00 63.11 N ATOM 415 CA SER A 28 0.894 -14.093 -15.914 1.00 14.13 C ATOM 416 C SER A 28 -0.604 -14.113 -16.204 1.00 70.33 C ATOM 417 O SER A 28 -1.037 -14.582 -17.257 1.00 41.10 O ATOM 418 CB SER A 28 1.448 -15.519 -15.933 1.00 52.21 C ATOM 419 OG SER A 28 2.722 -15.562 -16.551 1.00 60.35 O ATOM 0 H SER A 28 1.317 -14.117 -13.860 1.00 63.11 H new ATOM 0 HA SER A 28 1.389 -13.509 -16.689 1.00 14.13 H new ATOM 0 HB2 SER A 28 1.522 -15.898 -14.914 1.00 52.21 H new ATOM 0 HB3 SER A 28 0.759 -16.173 -16.467 1.00 52.21 H new ATOM 0 HG SER A 28 3.418 -15.414 -15.877 1.00 60.35 H new ATOM 425 N SER A 29 -1.390 -13.601 -15.263 1.00 32.33 N ATOM 426 CA SER A 29 -2.840 -13.563 -15.415 1.00 21.54 C ATOM 427 C SER A 29 -3.340 -12.125 -15.500 1.00 42.44 C ATOM 428 O SER A 29 -4.446 -11.812 -15.061 1.00 24.44 O ATOM 429 CB SER A 29 -3.515 -14.281 -14.245 1.00 34.25 C ATOM 430 OG SER A 29 -3.259 -13.614 -13.021 1.00 31.33 O ATOM 0 H SER A 29 -1.047 -13.207 -14.387 1.00 32.33 H new ATOM 0 HA SER A 29 -3.097 -14.074 -16.343 1.00 21.54 H new ATOM 0 HB2 SER A 29 -4.590 -14.332 -14.417 1.00 34.25 H new ATOM 0 HB3 SER A 29 -3.153 -15.307 -14.186 1.00 34.25 H new ATOM 0 HG SER A 29 -3.703 -14.092 -12.289 1.00 31.33 H new ATOM 436 N GLY A 30 -2.515 -11.251 -16.071 1.00 34.12 N ATOM 437 CA GLY A 30 -2.890 -9.855 -16.204 1.00 60.53 C ATOM 438 C GLY A 30 -3.233 -9.481 -17.633 1.00 31.44 C ATOM 439 O GLY A 30 -3.921 -8.490 -17.874 1.00 70.41 O ATOM 0 H GLY A 30 -1.595 -11.485 -16.443 1.00 34.12 H new ATOM 0 HA2 GLY A 30 -3.747 -9.649 -15.562 1.00 60.53 H new ATOM 0 HA3 GLY A 30 -2.071 -9.227 -15.854 1.00 60.53 H new ATOM 443 N GLY A 31 -2.751 -10.276 -18.583 1.00 62.23 N ATOM 444 CA GLY A 31 -3.020 -10.005 -19.983 1.00 65.45 C ATOM 445 C GLY A 31 -4.482 -10.188 -20.339 1.00 63.21 C ATOM 446 O GLY A 31 -4.992 -9.534 -21.248 1.00 65.25 O ATOM 0 H GLY A 31 -2.179 -11.102 -18.408 1.00 62.23 H new ATOM 0 HA2 GLY A 31 -2.717 -8.984 -20.217 1.00 65.45 H new ATOM 0 HA3 GLY A 31 -2.413 -10.667 -20.601 1.00 65.45 H new ATOM 450 N GLN A 32 -5.157 -11.080 -19.622 1.00 24.54 N ATOM 451 CA GLN A 32 -6.568 -11.349 -19.869 1.00 13.52 C ATOM 452 C GLN A 32 -7.450 -10.520 -18.940 1.00 74.24 C ATOM 453 O GLN A 32 -8.677 -10.599 -19.001 1.00 62.30 O ATOM 454 CB GLN A 32 -6.867 -12.837 -19.682 1.00 21.03 C ATOM 455 CG GLN A 32 -6.270 -13.718 -20.767 1.00 23.53 C ATOM 456 CD GLN A 32 -4.860 -14.170 -20.441 1.00 45.14 C ATOM 457 OE1 GLN A 32 -4.558 -14.530 -19.303 1.00 44.13 O ATOM 458 NE2 GLN A 32 -3.987 -14.153 -21.442 1.00 63.20 N ATOM 0 H GLN A 32 -4.749 -11.629 -18.865 1.00 24.54 H new ATOM 0 HA GLN A 32 -6.790 -11.069 -20.899 1.00 13.52 H new ATOM 0 HB2 GLN A 32 -6.483 -13.157 -18.713 1.00 21.03 H new ATOM 0 HB3 GLN A 32 -7.947 -12.982 -19.661 1.00 21.03 H new ATOM 0 HG2 GLN A 32 -6.904 -14.593 -20.909 1.00 23.53 H new ATOM 0 HG3 GLN A 32 -6.264 -13.172 -21.710 1.00 23.53 H new ATOM 0 HE21 GLN A 32 -4.281 -13.847 -22.370 1.00 63.20 H new ATOM 0 HE22 GLN A 32 -3.023 -14.446 -21.283 1.00 63.20 H new ATOM 467 N GLU A 33 -6.817 -9.727 -18.082 1.00 41.22 N ATOM 468 CA GLU A 33 -7.545 -8.885 -17.140 1.00 75.14 C ATOM 469 C GLU A 33 -8.477 -7.926 -17.876 1.00 33.21 C ATOM 470 O GLU A 33 -8.062 -7.229 -18.801 1.00 21.21 O ATOM 471 CB GLU A 33 -6.569 -8.095 -16.267 1.00 23.00 C ATOM 472 CG GLU A 33 -7.213 -7.481 -15.035 1.00 60.15 C ATOM 473 CD GLU A 33 -7.154 -5.966 -15.040 1.00 5.11 C ATOM 474 OE1 GLU A 33 -7.806 -5.349 -15.907 1.00 43.54 O ATOM 475 OE2 GLU A 33 -6.454 -5.398 -14.175 1.00 14.22 O ATOM 0 H GLU A 33 -5.802 -9.650 -18.020 1.00 41.22 H new ATOM 0 HA GLU A 33 -8.147 -9.533 -16.503 1.00 75.14 H new ATOM 0 HB2 GLU A 33 -5.760 -8.755 -15.953 1.00 23.00 H new ATOM 0 HB3 GLU A 33 -6.120 -7.302 -16.865 1.00 23.00 H new ATOM 0 HG2 GLU A 33 -8.254 -7.800 -14.976 1.00 60.15 H new ATOM 0 HG3 GLU A 33 -6.713 -7.857 -14.142 1.00 60.15 H new TER 482 GLU A 33