USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 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 CYS N :NH3+ 148:sc= 0.649 (180deg=0.209) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.225 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -106:sc= 1.27 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0469 X(o=-0.047,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.801 -3.726 -0.867 1.00 72.12 N ATOM 2 CA CYS A 1 -3.539 -4.361 -1.231 1.00 12.21 C ATOM 3 C CYS A 1 -3.016 -3.812 -2.554 1.00 50.22 C ATOM 4 O CYS A 1 -2.000 -3.118 -2.592 1.00 64.11 O ATOM 5 CB CYS A 1 -3.716 -5.877 -1.328 1.00 53.21 C ATOM 6 SG CYS A 1 -4.695 -6.593 0.013 1.00 74.13 S ATOM 0 H1 CYS A 1 -5.392 -4.403 -0.344 1.00 72.12 H new ATOM 0 H2 CYS A 1 -4.612 -2.896 -0.269 1.00 72.12 H new ATOM 0 H3 CYS A 1 -5.300 -3.425 -1.729 1.00 72.12 H new ATOM 0 HA CYS A 1 -2.810 -4.137 -0.452 1.00 12.21 H new ATOM 0 HB2 CYS A 1 -4.192 -6.116 -2.279 1.00 53.21 H new ATOM 0 HB3 CYS A 1 -2.733 -6.347 -1.337 1.00 53.21 H new ATOM 0 HG CYS A 1 -4.791 -7.878 -0.158 1.00 74.13 H new ATOM 12 N PHE A 2 -3.716 -4.128 -3.638 1.00 74.23 N ATOM 13 CA PHE A 2 -3.321 -3.669 -4.965 1.00 12.03 C ATOM 14 C PHE A 2 -3.066 -2.165 -4.966 1.00 0.43 C ATOM 15 O PHE A 2 -3.673 -1.420 -4.196 1.00 15.45 O ATOM 16 CB PHE A 2 -4.402 -4.015 -5.991 1.00 15.14 C ATOM 17 CG PHE A 2 -4.554 -5.490 -6.227 1.00 72.43 C ATOM 18 CD1 PHE A 2 -5.754 -6.129 -5.957 1.00 63.12 C ATOM 19 CD2 PHE A 2 -3.497 -6.239 -6.719 1.00 41.34 C ATOM 20 CE1 PHE A 2 -5.897 -7.487 -6.174 1.00 43.42 C ATOM 21 CE2 PHE A 2 -3.634 -7.596 -6.939 1.00 33.32 C ATOM 22 CZ PHE A 2 -4.835 -8.221 -6.665 1.00 31.33 C ATOM 0 H PHE A 2 -4.560 -4.700 -3.624 1.00 74.23 H new ATOM 0 HA PHE A 2 -2.396 -4.177 -5.237 1.00 12.03 H new ATOM 0 HB2 PHE A 2 -5.356 -3.609 -5.653 1.00 15.14 H new ATOM 0 HB3 PHE A 2 -4.164 -3.527 -6.936 1.00 15.14 H new ATOM 0 HD1 PHE A 2 -6.587 -5.559 -5.573 1.00 63.12 H new ATOM 0 HD2 PHE A 2 -2.555 -5.756 -6.933 1.00 41.34 H new ATOM 0 HE1 PHE A 2 -6.837 -7.973 -5.960 1.00 43.42 H new ATOM 0 HE2 PHE A 2 -2.803 -8.168 -7.325 1.00 33.32 H new ATOM 0 HZ PHE A 2 -4.943 -9.282 -6.834 1.00 31.33 H new ATOM 32 N LEU A 3 -2.163 -1.725 -5.835 1.00 50.50 N ATOM 33 CA LEU A 3 -1.826 -0.309 -5.937 1.00 43.12 C ATOM 34 C LEU A 3 -2.982 0.484 -6.538 1.00 44.32 C ATOM 35 O LEU A 3 -3.873 -0.065 -7.187 1.00 5.42 O ATOM 36 CB LEU A 3 -0.568 -0.124 -6.789 1.00 33.25 C ATOM 37 CG LEU A 3 0.761 -0.127 -6.032 1.00 53.13 C ATOM 38 CD1 LEU A 3 0.930 -1.423 -5.255 1.00 71.10 C ATOM 39 CD2 LEU A 3 1.922 0.076 -6.994 1.00 62.33 C ATOM 0 H LEU A 3 -1.651 -2.328 -6.479 1.00 50.50 H new ATOM 0 HA LEU A 3 -1.635 0.067 -4.932 1.00 43.12 H new ATOM 0 HB2 LEU A 3 -0.540 -0.917 -7.536 1.00 33.25 H new ATOM 0 HB3 LEU A 3 -0.654 0.819 -7.328 1.00 33.25 H new ATOM 0 HG LEU A 3 0.755 0.700 -5.322 1.00 53.13 H new ATOM 0 HD11 LEU A 3 1.881 -1.407 -4.723 1.00 71.10 H new ATOM 0 HD12 LEU A 3 0.115 -1.527 -4.539 1.00 71.10 H new ATOM 0 HD13 LEU A 3 0.915 -2.266 -5.946 1.00 71.10 H new ATOM 0 HD21 LEU A 3 2.860 0.071 -6.439 1.00 62.33 H new ATOM 0 HD22 LEU A 3 1.931 -0.729 -7.728 1.00 62.33 H new ATOM 0 HD23 LEU A 3 1.808 1.032 -7.505 1.00 62.33 H new ATOM 51 N PRO A 4 -2.968 1.808 -6.321 1.00 23.23 N ATOM 52 CA PRO A 4 -4.006 2.705 -6.835 1.00 12.51 C ATOM 53 C PRO A 4 -3.944 2.855 -8.351 1.00 54.21 C ATOM 54 O PRO A 4 -3.096 3.573 -8.881 1.00 11.44 O ATOM 55 CB PRO A 4 -3.692 4.039 -6.153 1.00 2.24 C ATOM 56 CG PRO A 4 -2.235 3.975 -5.848 1.00 30.43 C ATOM 57 CD PRO A 4 -1.937 2.530 -5.556 1.00 64.25 C ATOM 0 HA PRO A 4 -5.008 2.330 -6.627 1.00 12.51 H new ATOM 0 HB2 PRO A 4 -3.923 4.881 -6.805 1.00 2.24 H new ATOM 0 HB3 PRO A 4 -4.281 4.168 -5.245 1.00 2.24 H new ATOM 0 HG2 PRO A 4 -1.644 4.333 -6.691 1.00 30.43 H new ATOM 0 HG3 PRO A 4 -1.987 4.605 -4.994 1.00 30.43 H new ATOM 0 HD2 PRO A 4 -0.932 2.254 -5.876 1.00 64.25 H new ATOM 0 HD3 PRO A 4 -2.002 2.314 -4.490 1.00 64.25 H new ATOM 65 N LYS A 5 -4.849 2.173 -9.046 1.00 23.04 N ATOM 66 CA LYS A 5 -4.899 2.231 -10.502 1.00 21.23 C ATOM 67 C LYS A 5 -6.233 2.797 -10.978 1.00 42.10 C ATOM 68 O LYS A 5 -6.769 2.373 -12.003 1.00 23.54 O ATOM 69 CB LYS A 5 -4.683 0.837 -11.096 1.00 12.13 C ATOM 70 CG LYS A 5 -5.022 -0.292 -10.137 1.00 44.34 C ATOM 71 CD LYS A 5 -5.391 -1.563 -10.882 1.00 74.51 C ATOM 72 CE LYS A 5 -4.243 -2.056 -11.749 1.00 24.14 C ATOM 73 NZ LYS A 5 -4.076 -3.533 -11.662 1.00 75.41 N ATOM 0 H LYS A 5 -5.558 1.573 -8.624 1.00 23.04 H new ATOM 0 HA LYS A 5 -4.102 2.892 -10.842 1.00 21.23 H new ATOM 0 HB2 LYS A 5 -5.293 0.735 -11.994 1.00 12.13 H new ATOM 0 HB3 LYS A 5 -3.642 0.740 -11.405 1.00 12.13 H new ATOM 0 HG2 LYS A 5 -4.170 -0.485 -9.485 1.00 44.34 H new ATOM 0 HG3 LYS A 5 -5.851 0.010 -9.497 1.00 44.34 H new ATOM 0 HD2 LYS A 5 -5.666 -2.338 -10.167 1.00 74.51 H new ATOM 0 HD3 LYS A 5 -6.266 -1.379 -11.506 1.00 74.51 H new ATOM 0 HE2 LYS A 5 -4.423 -1.771 -12.786 1.00 24.14 H new ATOM 0 HE3 LYS A 5 -3.319 -1.567 -11.440 1.00 24.14 H new ATOM 0 HZ1 LYS A 5 -3.284 -3.829 -12.267 1.00 75.41 H new ATOM 0 HZ2 LYS A 5 -3.879 -3.803 -10.677 1.00 75.41 H new ATOM 0 HZ3 LYS A 5 -4.949 -4.000 -11.981 1.00 75.41 H new ATOM 87 N LEU A 6 -6.763 3.758 -10.230 1.00 12.12 N ATOM 88 CA LEU A 6 -8.034 4.384 -10.577 1.00 14.12 C ATOM 89 C LEU A 6 -8.101 4.690 -12.070 1.00 12.24 C ATOM 90 O LEU A 6 -9.150 4.544 -12.698 1.00 20.23 O ATOM 91 CB LEU A 6 -8.228 5.670 -9.772 1.00 15.33 C ATOM 92 CG LEU A 6 -9.531 5.775 -8.977 1.00 61.24 C ATOM 93 CD1 LEU A 6 -9.255 6.250 -7.559 1.00 63.14 C ATOM 94 CD2 LEU A 6 -10.507 6.711 -9.675 1.00 32.12 C ATOM 0 H LEU A 6 -6.333 4.121 -9.379 1.00 12.12 H new ATOM 0 HA LEU A 6 -8.834 3.685 -10.332 1.00 14.12 H new ATOM 0 HB2 LEU A 6 -7.393 5.770 -9.078 1.00 15.33 H new ATOM 0 HB3 LEU A 6 -8.175 6.516 -10.458 1.00 15.33 H new ATOM 0 HG LEU A 6 -9.983 4.784 -8.924 1.00 61.24 H new ATOM 0 HD11 LEU A 6 -10.194 6.319 -7.009 1.00 63.14 H new ATOM 0 HD12 LEU A 6 -8.593 5.542 -7.060 1.00 63.14 H new ATOM 0 HD13 LEU A 6 -8.780 7.231 -7.590 1.00 63.14 H new ATOM 0 HD21 LEU A 6 -11.428 6.774 -9.096 1.00 32.12 H new ATOM 0 HD22 LEU A 6 -10.063 7.703 -9.759 1.00 32.12 H new ATOM 0 HD23 LEU A 6 -10.730 6.328 -10.671 1.00 32.12 H new ATOM 106 N PHE A 7 -6.974 5.114 -12.632 1.00 74.24 N ATOM 107 CA PHE A 7 -6.904 5.439 -14.052 1.00 54.32 C ATOM 108 C PHE A 7 -5.834 4.604 -14.749 1.00 55.25 C ATOM 109 O PHE A 7 -5.733 4.605 -15.976 1.00 4.22 O ATOM 110 CB PHE A 7 -6.609 6.929 -14.242 1.00 22.42 C ATOM 111 CG PHE A 7 -7.304 7.531 -15.429 1.00 14.44 C ATOM 112 CD1 PHE A 7 -6.593 7.865 -16.570 1.00 3.45 C ATOM 113 CD2 PHE A 7 -8.670 7.765 -15.403 1.00 70.42 C ATOM 114 CE1 PHE A 7 -7.230 8.420 -17.664 1.00 2.03 C ATOM 115 CE2 PHE A 7 -9.313 8.318 -16.494 1.00 45.53 C ATOM 116 CZ PHE A 7 -8.591 8.648 -17.625 1.00 74.34 C ATOM 0 H PHE A 7 -6.097 5.241 -12.126 1.00 74.24 H new ATOM 0 HA PHE A 7 -7.870 5.207 -14.500 1.00 54.32 H new ATOM 0 HB2 PHE A 7 -6.909 7.468 -13.343 1.00 22.42 H new ATOM 0 HB3 PHE A 7 -5.533 7.067 -14.352 1.00 22.42 H new ATOM 0 HD1 PHE A 7 -5.528 7.690 -16.605 1.00 3.45 H new ATOM 0 HD2 PHE A 7 -9.238 7.512 -14.520 1.00 70.42 H new ATOM 0 HE1 PHE A 7 -6.664 8.675 -18.548 1.00 2.03 H new ATOM 0 HE2 PHE A 7 -10.378 8.492 -16.463 1.00 45.53 H new ATOM 0 HZ PHE A 7 -9.091 9.084 -18.477 1.00 74.34 H new ATOM 126 N ALA A 8 -5.039 3.893 -13.958 1.00 24.41 N ATOM 127 CA ALA A 8 -3.977 3.052 -14.498 1.00 34.10 C ATOM 128 C ALA A 8 -4.551 1.812 -15.177 1.00 4.54 C ATOM 129 O ALA A 8 -3.950 1.264 -16.100 1.00 63.54 O ATOM 130 CB ALA A 8 -3.008 2.652 -13.395 1.00 74.23 C ATOM 0 H ALA A 8 -5.110 3.882 -12.940 1.00 24.41 H new ATOM 0 HA ALA A 8 -3.437 3.628 -15.249 1.00 34.10 H new ATOM 0 HB1 ALA A 8 -2.221 2.024 -13.812 1.00 74.23 H new ATOM 0 HB2 ALA A 8 -2.565 3.547 -12.957 1.00 74.23 H new ATOM 0 HB3 ALA A 8 -3.543 2.098 -12.624 1.00 74.23 H new ATOM 136 N LYS A 9 -5.716 1.375 -14.712 1.00 53.34 N ATOM 137 CA LYS A 9 -6.372 0.200 -15.274 1.00 51.53 C ATOM 138 C LYS A 9 -7.278 0.588 -16.439 1.00 65.21 C ATOM 139 O LYS A 9 -7.435 -0.173 -17.395 1.00 5.13 O ATOM 140 CB LYS A 9 -7.188 -0.518 -14.197 1.00 52.41 C ATOM 141 CG LYS A 9 -8.233 0.365 -13.536 1.00 22.10 C ATOM 142 CD LYS A 9 -9.617 -0.258 -13.609 1.00 64.51 C ATOM 143 CE LYS A 9 -10.411 -0.002 -12.338 1.00 32.02 C ATOM 144 NZ LYS A 9 -11.725 -0.702 -12.354 1.00 75.15 N ATOM 0 H LYS A 9 -6.226 1.817 -13.947 1.00 53.34 H new ATOM 0 HA LYS A 9 -5.600 -0.474 -15.645 1.00 51.53 H new ATOM 0 HB2 LYS A 9 -7.683 -1.381 -14.643 1.00 52.41 H new ATOM 0 HB3 LYS A 9 -6.510 -0.899 -13.433 1.00 52.41 H new ATOM 0 HG2 LYS A 9 -7.963 0.532 -12.493 1.00 22.10 H new ATOM 0 HG3 LYS A 9 -8.246 1.341 -14.022 1.00 22.10 H new ATOM 0 HD2 LYS A 9 -10.156 0.150 -14.464 1.00 64.51 H new ATOM 0 HD3 LYS A 9 -9.526 -1.332 -13.772 1.00 64.51 H new ATOM 0 HE2 LYS A 9 -9.833 -0.334 -11.476 1.00 32.02 H new ATOM 0 HE3 LYS A 9 -10.572 1.070 -12.220 1.00 32.02 H new ATOM 0 HZ1 LYS A 9 -12.236 -0.502 -11.470 1.00 75.15 H new ATOM 0 HZ2 LYS A 9 -12.287 -0.367 -13.162 1.00 75.15 H new ATOM 0 HZ3 LYS A 9 -11.571 -1.727 -12.441 1.00 75.15 H new ATOM 158 N ILE A 10 -7.869 1.774 -16.354 1.00 11.45 N ATOM 159 CA ILE A 10 -8.756 2.263 -17.402 1.00 72.40 C ATOM 160 C ILE A 10 -7.968 2.685 -18.637 1.00 25.11 C ATOM 161 O ILE A 10 -8.479 2.651 -19.757 1.00 34.15 O ATOM 162 CB ILE A 10 -9.602 3.454 -16.915 1.00 22.04 C ATOM 163 CG1 ILE A 10 -8.799 4.753 -17.016 1.00 71.44 C ATOM 164 CG2 ILE A 10 -10.067 3.223 -15.485 1.00 11.34 C ATOM 165 CD1 ILE A 10 -8.983 5.475 -18.333 1.00 21.12 C ATOM 0 H ILE A 10 -7.750 2.415 -15.570 1.00 11.45 H new ATOM 0 HA ILE A 10 -9.420 1.439 -17.662 1.00 72.40 H new ATOM 0 HB ILE A 10 -10.481 3.542 -17.553 1.00 22.04 H new ATOM 0 HG12 ILE A 10 -9.093 5.417 -16.203 1.00 71.44 H new ATOM 0 HG13 ILE A 10 -7.741 4.529 -16.878 1.00 71.44 H new ATOM 0 HG21 ILE A 10 -10.664 4.073 -15.155 1.00 11.34 H new ATOM 0 HG22 ILE A 10 -10.671 2.317 -15.441 1.00 11.34 H new ATOM 0 HG23 ILE A 10 -9.200 3.113 -14.834 1.00 11.34 H new ATOM 0 HD11 ILE A 10 -8.385 6.386 -18.335 1.00 21.12 H new ATOM 0 HD12 ILE A 10 -8.662 4.829 -19.150 1.00 21.12 H new ATOM 0 HD13 ILE A 10 -10.034 5.731 -18.464 1.00 21.12 H new ATOM 177 N THR A 11 -6.716 3.082 -18.426 1.00 72.32 N ATOM 178 CA THR A 11 -5.856 3.510 -19.522 1.00 24.04 C ATOM 179 C THR A 11 -5.178 2.318 -20.187 1.00 71.40 C ATOM 180 O THR A 11 -4.446 1.567 -19.542 1.00 62.43 O ATOM 181 CB THR A 11 -4.775 4.494 -19.035 1.00 51.32 C ATOM 182 OG1 THR A 11 -4.120 3.969 -17.875 1.00 71.24 O ATOM 183 CG2 THR A 11 -5.385 5.849 -18.709 1.00 42.33 C ATOM 0 H THR A 11 -6.276 3.116 -17.506 1.00 72.32 H new ATOM 0 HA THR A 11 -6.495 4.012 -20.248 1.00 24.04 H new ATOM 0 HB THR A 11 -4.046 4.623 -19.835 1.00 51.32 H new ATOM 0 HG1 THR A 11 -4.418 4.460 -17.081 1.00 71.24 H new ATOM 0 HG21 THR A 11 -4.603 6.527 -18.367 1.00 42.33 H new ATOM 0 HG22 THR A 11 -5.857 6.260 -19.602 1.00 42.33 H new ATOM 0 HG23 THR A 11 -6.132 5.732 -17.924 1.00 42.33 H new ATOM 191 N LYS A 12 -5.426 2.149 -21.481 1.00 61.34 N ATOM 192 CA LYS A 12 -4.838 1.048 -22.236 1.00 54.33 C ATOM 193 C LYS A 12 -3.998 1.572 -23.397 1.00 31.03 C ATOM 194 O LYS A 12 -3.696 0.839 -24.338 1.00 63.25 O ATOM 195 CB LYS A 12 -5.936 0.122 -22.765 1.00 21.12 C ATOM 196 CG LYS A 12 -7.115 0.861 -23.372 1.00 55.23 C ATOM 197 CD LYS A 12 -6.764 1.456 -24.725 1.00 42.15 C ATOM 198 CE LYS A 12 -8.011 1.789 -25.529 1.00 74.13 C ATOM 199 NZ LYS A 12 -7.676 2.299 -26.888 1.00 34.23 N ATOM 0 H LYS A 12 -6.031 2.761 -22.030 1.00 61.34 H new ATOM 0 HA LYS A 12 -4.189 0.486 -21.565 1.00 54.33 H new ATOM 0 HB2 LYS A 12 -5.509 -0.542 -23.516 1.00 21.12 H new ATOM 0 HB3 LYS A 12 -6.293 -0.507 -21.950 1.00 21.12 H new ATOM 0 HG2 LYS A 12 -7.957 0.177 -23.482 1.00 55.23 H new ATOM 0 HG3 LYS A 12 -7.435 1.654 -22.697 1.00 55.23 H new ATOM 0 HD2 LYS A 12 -6.170 2.359 -24.583 1.00 42.15 H new ATOM 0 HD3 LYS A 12 -6.147 0.752 -25.284 1.00 42.15 H new ATOM 0 HE2 LYS A 12 -8.634 0.899 -25.619 1.00 74.13 H new ATOM 0 HE3 LYS A 12 -8.598 2.536 -24.995 1.00 74.13 H new ATOM 0 HZ1 LYS A 12 -8.553 2.514 -27.404 1.00 34.23 H new ATOM 0 HZ2 LYS A 12 -7.103 3.163 -26.803 1.00 34.23 H new ATOM 0 HZ3 LYS A 12 -7.138 1.576 -27.407 1.00 34.23 H new ATOM 213 N LYS A 13 -3.622 2.844 -23.322 1.00 54.21 N ATOM 214 CA LYS A 13 -2.814 3.466 -24.364 1.00 54.24 C ATOM 215 C LYS A 13 -1.488 3.965 -23.800 1.00 31.13 C ATOM 216 O LYS A 13 -0.449 3.331 -23.979 1.00 50.31 O ATOM 217 CB LYS A 13 -3.577 4.628 -25.005 1.00 13.03 C ATOM 218 CG LYS A 13 -4.645 5.225 -24.104 1.00 23.22 C ATOM 219 CD LYS A 13 -4.957 6.662 -24.486 1.00 30.03 C ATOM 220 CE LYS A 13 -3.836 7.604 -24.074 1.00 52.22 C ATOM 221 NZ LYS A 13 -4.190 9.029 -24.322 1.00 55.20 N ATOM 0 H LYS A 13 -3.864 3.465 -22.550 1.00 54.21 H new ATOM 0 HA LYS A 13 -2.605 2.713 -25.124 1.00 54.24 H new ATOM 0 HB2 LYS A 13 -2.868 5.409 -25.281 1.00 13.03 H new ATOM 0 HB3 LYS A 13 -4.044 4.281 -25.927 1.00 13.03 H new ATOM 0 HG2 LYS A 13 -5.553 4.625 -24.168 1.00 23.22 H new ATOM 0 HG3 LYS A 13 -4.310 5.188 -23.067 1.00 23.22 H new ATOM 0 HD2 LYS A 13 -5.112 6.728 -25.563 1.00 30.03 H new ATOM 0 HD3 LYS A 13 -5.888 6.972 -24.011 1.00 30.03 H new ATOM 0 HE2 LYS A 13 -3.614 7.464 -23.016 1.00 52.22 H new ATOM 0 HE3 LYS A 13 -2.930 7.354 -24.626 1.00 52.22 H new ATOM 0 HZ1 LYS A 13 -3.401 9.639 -24.028 1.00 55.20 H new ATOM 0 HZ2 LYS A 13 -4.377 9.169 -25.335 1.00 55.20 H new ATOM 0 HZ3 LYS A 13 -5.040 9.276 -23.776 1.00 55.20 H new ATOM 235 N ASN A 14 -1.532 5.104 -23.115 1.00 71.55 N ATOM 236 CA ASN A 14 -0.333 5.686 -22.524 1.00 14.44 C ATOM 237 C ASN A 14 0.415 4.656 -21.684 1.00 31.33 C ATOM 238 O ASN A 14 1.634 4.728 -21.536 1.00 4.11 O ATOM 239 CB ASN A 14 -0.702 6.894 -21.660 1.00 4.42 C ATOM 240 CG ASN A 14 -0.106 8.185 -22.187 1.00 5.41 C ATOM 241 OD1 ASN A 14 -0.531 8.702 -23.220 1.00 13.41 O ATOM 242 ND2 ASN A 14 0.886 8.712 -21.477 1.00 52.15 N ATOM 0 H ASN A 14 -2.384 5.641 -22.956 1.00 71.55 H new ATOM 0 HA ASN A 14 0.320 6.011 -23.334 1.00 14.44 H new ATOM 0 HB2 ASN A 14 -1.787 6.989 -21.617 1.00 4.42 H new ATOM 0 HB3 ASN A 14 -0.356 6.727 -20.640 1.00 4.42 H new ATOM 0 HD21 ASN A 14 1.327 9.579 -21.783 1.00 52.15 H new ATOM 0 HD22 ASN A 14 1.206 8.249 -20.626 1.00 52.15 H new ATOM 249 N MET A 15 -0.325 3.697 -21.136 1.00 61.24 N ATOM 250 CA MET A 15 0.269 2.650 -20.313 1.00 0.11 C ATOM 251 C MET A 15 1.298 1.852 -21.107 1.00 21.20 C ATOM 252 O MET A 15 2.443 1.701 -20.682 1.00 31.15 O ATOM 253 CB MET A 15 -0.817 1.715 -19.778 1.00 21.41 C ATOM 254 CG MET A 15 -0.324 0.767 -18.696 1.00 50.12 C ATOM 255 SD MET A 15 -1.017 1.143 -17.075 1.00 12.22 S ATOM 256 CE MET A 15 0.283 0.538 -16.002 1.00 2.10 C ATOM 0 H MET A 15 -1.336 3.624 -21.247 1.00 61.24 H new ATOM 0 HA MET A 15 0.775 3.126 -19.473 1.00 0.11 H new ATOM 0 HB2 MET A 15 -1.636 2.313 -19.380 1.00 21.41 H new ATOM 0 HB3 MET A 15 -1.222 1.131 -20.605 1.00 21.41 H new ATOM 0 HG2 MET A 15 -0.583 -0.256 -18.969 1.00 50.12 H new ATOM 0 HG3 MET A 15 0.764 0.817 -18.642 1.00 50.12 H new ATOM 0 HE1 MET A 15 0.001 0.700 -14.962 1.00 2.10 H new ATOM 0 HE2 MET A 15 0.432 -0.528 -16.176 1.00 2.10 H new ATOM 0 HE3 MET A 15 1.209 1.073 -16.215 1.00 2.10 H new ATOM 266 N ALA A 16 0.882 1.343 -22.262 1.00 64.31 N ATOM 267 CA ALA A 16 1.769 0.562 -23.116 1.00 31.43 C ATOM 268 C ALA A 16 2.756 1.461 -23.852 1.00 11.44 C ATOM 269 O ALA A 16 3.590 0.985 -24.623 1.00 14.41 O ATOM 270 CB ALA A 16 0.958 -0.259 -24.108 1.00 42.42 C ATOM 0 H ALA A 16 -0.063 1.457 -22.628 1.00 64.31 H new ATOM 0 HA ALA A 16 2.340 -0.115 -22.481 1.00 31.43 H new ATOM 0 HB1 ALA A 16 1.633 -0.837 -24.739 1.00 42.42 H new ATOM 0 HB2 ALA A 16 0.298 -0.937 -23.566 1.00 42.42 H new ATOM 0 HB3 ALA A 16 0.361 0.408 -24.730 1.00 42.42 H new ATOM 276 N HIS A 17 2.656 2.765 -23.609 1.00 72.41 N ATOM 277 CA HIS A 17 3.540 3.732 -24.249 1.00 64.55 C ATOM 278 C HIS A 17 4.600 4.230 -23.271 1.00 61.52 C ATOM 279 O HIS A 17 5.621 4.786 -23.677 1.00 71.44 O ATOM 280 CB HIS A 17 2.734 4.912 -24.790 1.00 53.43 C ATOM 281 CG HIS A 17 2.741 5.008 -26.285 1.00 1.30 C ATOM 282 ND1 HIS A 17 2.989 6.183 -26.962 1.00 44.45 N ATOM 283 CD2 HIS A 17 2.531 4.066 -27.234 1.00 14.13 C ATOM 284 CE1 HIS A 17 2.929 5.960 -28.263 1.00 44.21 C ATOM 285 NE2 HIS A 17 2.653 4.683 -28.454 1.00 71.14 N ATOM 0 H HIS A 17 1.972 3.175 -22.974 1.00 72.41 H new ATOM 0 HA HIS A 17 4.042 3.234 -25.079 1.00 64.55 H new ATOM 0 HB2 HIS A 17 1.704 4.826 -24.445 1.00 53.43 H new ATOM 0 HB3 HIS A 17 3.134 5.836 -24.373 1.00 53.43 H new ATOM 0 HD2 HIS A 17 2.309 3.023 -27.063 1.00 14.13 H new ATOM 0 HE1 HIS A 17 3.080 6.697 -29.038 1.00 44.21 H new ATOM 0 HE2 HIS A 17 2.548 4.229 -29.361 1.00 71.14 H new ATOM 293 N ILE A 18 4.350 4.027 -21.982 1.00 50.01 N ATOM 294 CA ILE A 18 5.283 4.455 -20.947 1.00 53.30 C ATOM 295 C ILE A 18 6.687 3.929 -21.221 1.00 4.10 C ATOM 296 O ILE A 18 7.676 4.634 -21.017 1.00 60.11 O ATOM 297 CB ILE A 18 4.832 3.982 -19.552 1.00 62.14 C ATOM 298 CG1 ILE A 18 4.947 2.460 -19.445 1.00 20.03 C ATOM 299 CG2 ILE A 18 3.405 4.432 -19.276 1.00 25.14 C ATOM 300 CD1 ILE A 18 4.135 1.871 -18.313 1.00 12.45 C ATOM 0 H ILE A 18 3.510 3.569 -21.629 1.00 50.01 H new ATOM 0 HA ILE A 18 5.296 5.545 -20.965 1.00 53.30 H new ATOM 0 HB ILE A 18 5.485 4.431 -18.803 1.00 62.14 H new ATOM 0 HG12 ILE A 18 4.623 2.012 -20.385 1.00 20.03 H new ATOM 0 HG13 ILE A 18 5.995 2.192 -19.308 1.00 20.03 H new ATOM 0 HG21 ILE A 18 3.101 4.090 -18.287 1.00 25.14 H new ATOM 0 HG22 ILE A 18 3.352 5.520 -19.316 1.00 25.14 H new ATOM 0 HG23 ILE A 18 2.738 4.009 -20.027 1.00 25.14 H new ATOM 0 HD11 ILE A 18 4.264 0.789 -18.297 1.00 12.45 H new ATOM 0 HD12 ILE A 18 4.474 2.291 -17.366 1.00 12.45 H new ATOM 0 HD13 ILE A 18 3.081 2.109 -18.459 1.00 12.45 H new ATOM 312 N ARG A 19 6.768 2.687 -21.686 1.00 33.41 N ATOM 313 CA ARG A 19 8.052 2.066 -21.989 1.00 34.32 C ATOM 314 C ARG A 19 7.947 1.174 -23.223 1.00 14.14 C ATOM 315 O ARG A 19 6.848 0.851 -23.676 1.00 2.44 O ATOM 316 CB ARG A 19 8.540 1.245 -20.794 1.00 1.34 C ATOM 317 CG ARG A 19 9.968 0.745 -20.941 1.00 74.21 C ATOM 318 CD ARG A 19 10.085 -0.723 -20.562 1.00 62.24 C ATOM 319 NE ARG A 19 10.216 -0.908 -19.120 1.00 14.45 N ATOM 320 CZ ARG A 19 11.325 -0.636 -18.441 1.00 51.42 C ATOM 321 NH1 ARG A 19 12.394 -0.169 -19.072 1.00 31.33 N ATOM 322 NH2 ARG A 19 11.366 -0.830 -17.129 1.00 41.42 N ATOM 0 H ARG A 19 5.959 2.090 -21.861 1.00 33.41 H new ATOM 0 HA ARG A 19 8.771 2.859 -22.195 1.00 34.32 H new ATOM 0 HB2 ARG A 19 8.468 1.853 -19.892 1.00 1.34 H new ATOM 0 HB3 ARG A 19 7.877 0.391 -20.656 1.00 1.34 H new ATOM 0 HG2 ARG A 19 10.299 0.884 -21.970 1.00 74.21 H new ATOM 0 HG3 ARG A 19 10.630 1.339 -20.310 1.00 74.21 H new ATOM 0 HD2 ARG A 19 9.206 -1.260 -20.918 1.00 62.24 H new ATOM 0 HD3 ARG A 19 10.949 -1.159 -21.063 1.00 62.24 H new ATOM 0 HE ARG A 19 9.411 -1.266 -18.605 1.00 14.45 H new ATOM 0 HH11 ARG A 19 12.366 -0.018 -20.080 1.00 31.33 H new ATOM 0 HH12 ARG A 19 13.245 0.039 -18.549 1.00 31.33 H new ATOM 0 HH21 ARG A 19 10.545 -1.188 -16.641 1.00 41.42 H new ATOM 0 HH22 ARG A 19 12.218 -0.621 -16.609 1.00 41.42 H new TER 336 ARG A 19