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+ 155:sc= 0.646 (180deg=0.227) USER MOD Single : A 1 CYS SG : rot 180:sc= 0.205 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=-0.02) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.151 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.863 -5.397 0.071 1.00 14.34 N ATOM 2 CA CYS A 1 -3.312 -4.978 -1.213 1.00 21.44 C ATOM 3 C CYS A 1 -3.118 -3.466 -1.254 1.00 61.22 C ATOM 4 O CYS A 1 -3.224 -2.788 -0.232 1.00 54.44 O ATOM 5 CB CYS A 1 -4.230 -5.419 -2.353 1.00 55.54 C ATOM 6 SG CYS A 1 -4.868 -7.102 -2.180 1.00 53.51 S ATOM 0 H1 CYS A 1 -4.371 -6.297 -0.046 1.00 14.34 H new ATOM 0 H2 CYS A 1 -3.091 -5.522 0.756 1.00 14.34 H new ATOM 0 H3 CYS A 1 -4.521 -4.671 0.420 1.00 14.34 H new ATOM 0 HA CYS A 1 -2.339 -5.453 -1.336 1.00 21.44 H new ATOM 0 HB2 CYS A 1 -5.071 -4.728 -2.416 1.00 55.54 H new ATOM 0 HB3 CYS A 1 -3.685 -5.344 -3.294 1.00 55.54 H new ATOM 0 HG CYS A 1 -5.636 -7.381 -3.191 1.00 53.51 H new ATOM 12 N PHE A 2 -2.831 -2.944 -2.442 1.00 60.21 N ATOM 13 CA PHE A 2 -2.619 -1.512 -2.617 1.00 31.01 C ATOM 14 C PHE A 2 -2.276 -1.186 -4.068 1.00 14.14 C ATOM 15 O PHE A 2 -2.074 -2.083 -4.887 1.00 20.44 O ATOM 16 CB PHE A 2 -1.500 -1.024 -1.695 1.00 21.34 C ATOM 17 CG PHE A 2 -0.283 -1.904 -1.712 1.00 22.34 C ATOM 18 CD1 PHE A 2 0.541 -1.948 -2.825 1.00 22.14 C ATOM 19 CD2 PHE A 2 0.037 -2.688 -0.615 1.00 31.23 C ATOM 20 CE1 PHE A 2 1.662 -2.757 -2.843 1.00 42.45 C ATOM 21 CE2 PHE A 2 1.157 -3.498 -0.628 1.00 33.14 C ATOM 22 CZ PHE A 2 1.970 -3.533 -1.744 1.00 34.42 C ATOM 0 H PHE A 2 -2.740 -3.491 -3.298 1.00 60.21 H new ATOM 0 HA PHE A 2 -3.545 -0.999 -2.357 1.00 31.01 H new ATOM 0 HB2 PHE A 2 -1.213 -0.014 -1.988 1.00 21.34 H new ATOM 0 HB3 PHE A 2 -1.881 -0.963 -0.675 1.00 21.34 H new ATOM 0 HD1 PHE A 2 0.305 -1.343 -3.688 1.00 22.14 H new ATOM 0 HD2 PHE A 2 -0.596 -2.666 0.260 1.00 31.23 H new ATOM 0 HE1 PHE A 2 2.296 -2.782 -3.717 1.00 42.45 H new ATOM 0 HE2 PHE A 2 1.396 -4.103 0.234 1.00 33.14 H new ATOM 0 HZ PHE A 2 2.845 -4.166 -1.757 1.00 34.42 H new ATOM 32 N LEU A 3 -2.214 0.104 -4.379 1.00 4.04 N ATOM 33 CA LEU A 3 -1.896 0.550 -5.731 1.00 0.54 C ATOM 34 C LEU A 3 -2.948 0.069 -6.724 1.00 71.14 C ATOM 35 O LEU A 3 -2.701 -0.811 -7.550 1.00 13.32 O ATOM 36 CB LEU A 3 -0.515 0.041 -6.146 1.00 23.01 C ATOM 37 CG LEU A 3 0.134 0.752 -7.334 1.00 74.13 C ATOM 38 CD1 LEU A 3 0.838 2.020 -6.878 1.00 40.21 C ATOM 39 CD2 LEU A 3 1.109 -0.176 -8.044 1.00 33.22 C ATOM 0 H LEU A 3 -2.380 0.859 -3.714 1.00 4.04 H new ATOM 0 HA LEU A 3 -1.890 1.640 -5.736 1.00 0.54 H new ATOM 0 HB2 LEU A 3 0.153 0.125 -5.289 1.00 23.01 H new ATOM 0 HB3 LEU A 3 -0.597 -1.020 -6.384 1.00 23.01 H new ATOM 0 HG LEU A 3 -0.650 1.030 -8.038 1.00 74.13 H new ATOM 0 HD11 LEU A 3 1.294 2.512 -7.737 1.00 40.21 H new ATOM 0 HD12 LEU A 3 0.114 2.692 -6.416 1.00 40.21 H new ATOM 0 HD13 LEU A 3 1.611 1.766 -6.153 1.00 40.21 H new ATOM 0 HD21 LEU A 3 1.561 0.347 -8.887 1.00 33.22 H new ATOM 0 HD22 LEU A 3 1.889 -0.486 -7.348 1.00 33.22 H new ATOM 0 HD23 LEU A 3 0.576 -1.055 -8.406 1.00 33.22 H new ATOM 51 N PRO A 4 -4.150 0.659 -6.647 1.00 10.14 N ATOM 52 CA PRO A 4 -5.263 0.308 -7.534 1.00 12.24 C ATOM 53 C PRO A 4 -5.025 0.761 -8.970 1.00 42.10 C ATOM 54 O PRO A 4 -4.027 1.418 -9.268 1.00 1.04 O ATOM 55 CB PRO A 4 -6.451 1.059 -6.926 1.00 41.13 C ATOM 56 CG PRO A 4 -5.841 2.206 -6.198 1.00 11.45 C ATOM 57 CD PRO A 4 -4.515 1.715 -5.687 1.00 43.02 C ATOM 0 HA PRO A 4 -5.410 -0.770 -7.597 1.00 12.24 H new ATOM 0 HB2 PRO A 4 -7.140 1.401 -7.698 1.00 41.13 H new ATOM 0 HB3 PRO A 4 -7.020 0.420 -6.251 1.00 41.13 H new ATOM 0 HG2 PRO A 4 -5.711 3.063 -6.859 1.00 11.45 H new ATOM 0 HG3 PRO A 4 -6.480 2.531 -5.377 1.00 11.45 H new ATOM 0 HD2 PRO A 4 -3.772 2.513 -5.665 1.00 43.02 H new ATOM 0 HD3 PRO A 4 -4.595 1.326 -4.672 1.00 43.02 H new ATOM 65 N LYS A 5 -5.947 0.406 -9.858 1.00 53.41 N ATOM 66 CA LYS A 5 -5.839 0.777 -11.264 1.00 13.40 C ATOM 67 C LYS A 5 -7.015 1.652 -11.688 1.00 1.12 C ATOM 68 O LYS A 5 -7.502 1.551 -12.814 1.00 54.45 O ATOM 69 CB LYS A 5 -5.780 -0.476 -12.140 1.00 53.34 C ATOM 70 CG LYS A 5 -6.384 -1.706 -11.485 1.00 2.45 C ATOM 71 CD LYS A 5 -6.867 -2.709 -12.519 1.00 4.24 C ATOM 72 CE LYS A 5 -5.725 -3.198 -13.396 1.00 65.10 C ATOM 73 NZ LYS A 5 -5.662 -4.685 -13.446 1.00 65.13 N ATOM 0 H LYS A 5 -6.778 -0.139 -9.629 1.00 53.41 H new ATOM 0 HA LYS A 5 -4.919 1.347 -11.394 1.00 13.40 H new ATOM 0 HB2 LYS A 5 -6.303 -0.280 -13.076 1.00 53.34 H new ATOM 0 HB3 LYS A 5 -4.740 -0.683 -12.393 1.00 53.34 H new ATOM 0 HG2 LYS A 5 -5.642 -2.176 -10.839 1.00 2.45 H new ATOM 0 HG3 LYS A 5 -7.217 -1.408 -10.849 1.00 2.45 H new ATOM 0 HD2 LYS A 5 -7.330 -3.558 -12.016 1.00 4.24 H new ATOM 0 HD3 LYS A 5 -7.635 -2.250 -13.142 1.00 4.24 H new ATOM 0 HE2 LYS A 5 -5.848 -2.806 -14.405 1.00 65.10 H new ATOM 0 HE3 LYS A 5 -4.781 -2.807 -13.015 1.00 65.10 H new ATOM 0 HZ1 LYS A 5 -4.871 -4.979 -14.054 1.00 65.13 H new ATOM 0 HZ2 LYS A 5 -5.519 -5.059 -12.486 1.00 65.13 H new ATOM 0 HZ3 LYS A 5 -6.553 -5.057 -13.833 1.00 65.13 H new ATOM 87 N LEU A 6 -7.465 2.511 -10.780 1.00 31.35 N ATOM 88 CA LEU A 6 -8.583 3.405 -11.060 1.00 31.21 C ATOM 89 C LEU A 6 -8.449 4.026 -12.447 1.00 33.42 C ATOM 90 O LEU A 6 -9.438 4.198 -13.159 1.00 75.24 O ATOM 91 CB LEU A 6 -8.659 4.506 -10.001 1.00 10.11 C ATOM 92 CG LEU A 6 -9.868 4.456 -9.066 1.00 23.33 C ATOM 93 CD1 LEU A 6 -9.485 4.930 -7.673 1.00 1.54 C ATOM 94 CD2 LEU A 6 -11.008 5.295 -9.623 1.00 12.24 C ATOM 0 H LEU A 6 -7.073 2.607 -9.843 1.00 31.35 H new ATOM 0 HA LEU A 6 -9.501 2.818 -11.032 1.00 31.21 H new ATOM 0 HB2 LEU A 6 -7.754 4.462 -9.395 1.00 10.11 H new ATOM 0 HB3 LEU A 6 -8.657 5.471 -10.508 1.00 10.11 H new ATOM 0 HG LEU A 6 -10.206 3.422 -8.995 1.00 23.33 H new ATOM 0 HD11 LEU A 6 -10.358 4.888 -7.021 1.00 1.54 H new ATOM 0 HD12 LEU A 6 -8.702 4.287 -7.272 1.00 1.54 H new ATOM 0 HD13 LEU A 6 -9.121 5.956 -7.725 1.00 1.54 H new ATOM 0 HD21 LEU A 6 -11.860 5.248 -8.945 1.00 12.24 H new ATOM 0 HD22 LEU A 6 -10.682 6.330 -9.724 1.00 12.24 H new ATOM 0 HD23 LEU A 6 -11.300 4.909 -10.600 1.00 12.24 H new ATOM 106 N PHE A 7 -7.219 4.358 -12.825 1.00 33.15 N ATOM 107 CA PHE A 7 -6.956 4.958 -14.127 1.00 5.40 C ATOM 108 C PHE A 7 -5.961 4.118 -14.922 1.00 60.41 C ATOM 109 O PHE A 7 -5.735 4.360 -16.107 1.00 75.44 O ATOM 110 CB PHE A 7 -6.417 6.380 -13.957 1.00 11.40 C ATOM 111 CG PHE A 7 -6.887 7.330 -15.021 1.00 45.44 C ATOM 112 CD1 PHE A 7 -6.019 7.769 -16.008 1.00 40.45 C ATOM 113 CD2 PHE A 7 -8.195 7.785 -15.035 1.00 34.14 C ATOM 114 CE1 PHE A 7 -6.448 8.643 -16.990 1.00 2.43 C ATOM 115 CE2 PHE A 7 -8.630 8.658 -16.013 1.00 51.45 C ATOM 116 CZ PHE A 7 -7.755 9.089 -16.991 1.00 41.25 C ATOM 0 H PHE A 7 -6.389 4.222 -12.248 1.00 33.15 H new ATOM 0 HA PHE A 7 -7.896 4.996 -14.678 1.00 5.40 H new ATOM 0 HB2 PHE A 7 -6.720 6.761 -12.982 1.00 11.40 H new ATOM 0 HB3 PHE A 7 -5.327 6.350 -13.963 1.00 11.40 H new ATOM 0 HD1 PHE A 7 -4.995 7.424 -16.010 1.00 40.45 H new ATOM 0 HD2 PHE A 7 -8.883 7.453 -14.272 1.00 34.14 H new ATOM 0 HE1 PHE A 7 -5.762 8.976 -17.755 1.00 2.43 H new ATOM 0 HE2 PHE A 7 -9.653 9.003 -16.013 1.00 51.45 H new ATOM 0 HZ PHE A 7 -8.092 9.774 -17.755 1.00 41.25 H new ATOM 126 N ALA A 8 -5.369 3.129 -14.260 1.00 42.01 N ATOM 127 CA ALA A 8 -4.400 2.251 -14.904 1.00 43.22 C ATOM 128 C ALA A 8 -5.084 1.300 -15.880 1.00 51.11 C ATOM 129 O ALA A 8 -4.483 0.863 -16.862 1.00 55.10 O ATOM 130 CB ALA A 8 -3.621 1.467 -13.858 1.00 40.13 C ATOM 0 H ALA A 8 -5.544 2.916 -13.278 1.00 42.01 H new ATOM 0 HA ALA A 8 -3.705 2.871 -15.469 1.00 43.22 H new ATOM 0 HB1 ALA A 8 -2.901 0.815 -14.353 1.00 40.13 H new ATOM 0 HB2 ALA A 8 -3.093 2.160 -13.203 1.00 40.13 H new ATOM 0 HB3 ALA A 8 -4.310 0.863 -13.268 1.00 40.13 H new ATOM 136 N LYS A 9 -6.344 0.982 -15.604 1.00 12.24 N ATOM 137 CA LYS A 9 -7.112 0.083 -16.457 1.00 22.10 C ATOM 138 C LYS A 9 -7.824 0.857 -17.562 1.00 24.10 C ATOM 139 O LYS A 9 -7.997 0.353 -18.672 1.00 53.21 O ATOM 140 CB LYS A 9 -8.134 -0.695 -15.625 1.00 2.33 C ATOM 141 CG LYS A 9 -9.093 0.195 -14.853 1.00 23.14 C ATOM 142 CD LYS A 9 -10.541 -0.151 -15.155 1.00 61.42 C ATOM 143 CE LYS A 9 -10.988 -1.391 -14.396 1.00 10.04 C ATOM 144 NZ LYS A 9 -12.455 -1.385 -14.138 1.00 43.30 N ATOM 0 H LYS A 9 -6.856 1.334 -14.795 1.00 12.24 H new ATOM 0 HA LYS A 9 -6.418 -0.620 -16.919 1.00 22.10 H new ATOM 0 HB2 LYS A 9 -8.707 -1.346 -16.285 1.00 2.33 H new ATOM 0 HB3 LYS A 9 -7.604 -1.339 -14.923 1.00 2.33 H new ATOM 0 HG2 LYS A 9 -8.908 0.089 -13.784 1.00 23.14 H new ATOM 0 HG3 LYS A 9 -8.907 1.238 -15.107 1.00 23.14 H new ATOM 0 HD2 LYS A 9 -11.180 0.690 -14.888 1.00 61.42 H new ATOM 0 HD3 LYS A 9 -10.661 -0.316 -16.226 1.00 61.42 H new ATOM 0 HE2 LYS A 9 -10.723 -2.281 -14.967 1.00 10.04 H new ATOM 0 HE3 LYS A 9 -10.453 -1.449 -13.448 1.00 10.04 H new ATOM 0 HZ1 LYS A 9 -12.720 -2.246 -13.619 1.00 43.30 H new ATOM 0 HZ2 LYS A 9 -12.704 -0.549 -13.572 1.00 43.30 H new ATOM 0 HZ3 LYS A 9 -12.967 -1.355 -15.043 1.00 43.30 H new ATOM 158 N ILE A 10 -8.232 2.083 -17.251 1.00 63.50 N ATOM 159 CA ILE A 10 -8.922 2.926 -18.219 1.00 61.10 C ATOM 160 C ILE A 10 -7.956 3.456 -19.273 1.00 52.23 C ATOM 161 O ILE A 10 -8.351 3.748 -20.403 1.00 23.40 O ATOM 162 CB ILE A 10 -9.619 4.115 -17.533 1.00 52.41 C ATOM 163 CG1 ILE A 10 -8.620 5.248 -17.288 1.00 53.21 C ATOM 164 CG2 ILE A 10 -10.258 3.673 -16.225 1.00 64.30 C ATOM 165 CD1 ILE A 10 -8.556 6.252 -18.418 1.00 22.11 C ATOM 0 H ILE A 10 -8.097 2.514 -16.337 1.00 63.50 H new ATOM 0 HA ILE A 10 -9.675 2.303 -18.701 1.00 61.10 H new ATOM 0 HB ILE A 10 -10.405 4.485 -18.191 1.00 52.41 H new ATOM 0 HG12 ILE A 10 -8.889 5.766 -16.367 1.00 53.21 H new ATOM 0 HG13 ILE A 10 -7.629 4.821 -17.136 1.00 53.21 H new ATOM 0 HG21 ILE A 10 -10.747 4.525 -15.752 1.00 64.30 H new ATOM 0 HG22 ILE A 10 -10.996 2.896 -16.425 1.00 64.30 H new ATOM 0 HG23 ILE A 10 -9.490 3.280 -15.559 1.00 64.30 H new ATOM 0 HD11 ILE A 10 -7.828 7.026 -18.176 1.00 22.11 H new ATOM 0 HD12 ILE A 10 -8.257 5.747 -19.337 1.00 22.11 H new ATOM 0 HD13 ILE A 10 -9.537 6.707 -18.557 1.00 22.11 H new ATOM 177 N THR A 11 -6.687 3.578 -18.898 1.00 23.14 N ATOM 178 CA THR A 11 -5.664 4.072 -19.810 1.00 45.31 C ATOM 179 C THR A 11 -5.111 2.948 -20.678 1.00 73.44 C ATOM 180 O THR A 11 -4.571 1.965 -20.170 1.00 72.33 O ATOM 181 CB THR A 11 -4.501 4.733 -19.046 1.00 11.42 C ATOM 182 OG1 THR A 11 -4.055 3.872 -17.992 1.00 40.42 O ATOM 183 CG2 THR A 11 -4.927 6.074 -18.466 1.00 74.31 C ATOM 0 H THR A 11 -6.343 3.341 -17.967 1.00 23.14 H new ATOM 0 HA THR A 11 -6.142 4.817 -20.446 1.00 45.31 H new ATOM 0 HB THR A 11 -3.684 4.901 -19.748 1.00 11.42 H new ATOM 0 HG1 THR A 11 -4.354 4.229 -17.130 1.00 40.42 H new ATOM 0 HG21 THR A 11 -4.089 6.522 -17.931 1.00 74.31 H new ATOM 0 HG22 THR A 11 -5.238 6.737 -19.273 1.00 74.31 H new ATOM 0 HG23 THR A 11 -5.759 5.925 -17.778 1.00 74.31 H new ATOM 191 N LYS A 12 -5.249 3.098 -21.991 1.00 74.23 N ATOM 192 CA LYS A 12 -4.763 2.096 -22.932 1.00 25.31 C ATOM 193 C LYS A 12 -3.740 2.699 -23.889 1.00 43.30 C ATOM 194 O LYS A 12 -3.451 2.133 -24.943 1.00 42.25 O ATOM 195 CB LYS A 12 -5.929 1.501 -23.724 1.00 61.31 C ATOM 196 CG LYS A 12 -6.866 2.546 -24.304 1.00 35.24 C ATOM 197 CD LYS A 12 -7.964 2.917 -23.320 1.00 43.23 C ATOM 198 CE LYS A 12 -9.205 3.426 -24.037 1.00 33.15 C ATOM 199 NZ LYS A 12 -10.415 3.350 -23.171 1.00 41.43 N ATOM 0 H LYS A 12 -5.694 3.905 -22.428 1.00 74.23 H new ATOM 0 HA LYS A 12 -4.278 1.304 -22.361 1.00 25.31 H new ATOM 0 HB2 LYS A 12 -5.532 0.891 -24.535 1.00 61.31 H new ATOM 0 HB3 LYS A 12 -6.498 0.836 -23.074 1.00 61.31 H new ATOM 0 HG2 LYS A 12 -6.298 3.438 -24.570 1.00 35.24 H new ATOM 0 HG3 LYS A 12 -7.313 2.166 -25.223 1.00 35.24 H new ATOM 0 HD2 LYS A 12 -8.222 2.047 -22.716 1.00 43.23 H new ATOM 0 HD3 LYS A 12 -7.598 3.683 -22.636 1.00 43.23 H new ATOM 0 HE2 LYS A 12 -9.046 4.458 -24.350 1.00 33.15 H new ATOM 0 HE3 LYS A 12 -9.368 2.840 -24.942 1.00 33.15 H new ATOM 0 HZ1 LYS A 12 -11.240 3.706 -23.695 1.00 41.43 H new ATOM 0 HZ2 LYS A 12 -10.581 2.362 -22.893 1.00 41.43 H new ATOM 0 HZ3 LYS A 12 -10.270 3.929 -22.320 1.00 41.43 H new ATOM 213 N LYS A 13 -3.193 3.851 -23.514 1.00 53.13 N ATOM 214 CA LYS A 13 -2.200 4.531 -24.337 1.00 71.14 C ATOM 215 C LYS A 13 -0.881 4.681 -23.586 1.00 71.50 C ATOM 216 O LYS A 13 0.068 3.936 -23.826 1.00 21.45 O ATOM 217 CB LYS A 13 -2.716 5.908 -24.763 1.00 30.54 C ATOM 218 CG LYS A 13 -3.773 6.475 -23.831 1.00 50.33 C ATOM 219 CD LYS A 13 -3.833 7.991 -23.914 1.00 3.41 C ATOM 220 CE LYS A 13 -2.672 8.636 -23.173 1.00 4.15 C ATOM 221 NZ LYS A 13 -2.693 10.120 -23.292 1.00 44.35 N ATOM 0 H LYS A 13 -3.421 4.333 -22.645 1.00 53.13 H new ATOM 0 HA LYS A 13 -2.025 3.925 -25.226 1.00 71.14 H new ATOM 0 HB2 LYS A 13 -1.877 6.602 -24.813 1.00 30.54 H new ATOM 0 HB3 LYS A 13 -3.130 5.837 -25.769 1.00 30.54 H new ATOM 0 HG2 LYS A 13 -4.747 6.057 -24.086 1.00 50.33 H new ATOM 0 HG3 LYS A 13 -3.555 6.174 -22.806 1.00 50.33 H new ATOM 0 HD2 LYS A 13 -3.816 8.300 -24.959 1.00 3.41 H new ATOM 0 HD3 LYS A 13 -4.775 8.343 -23.493 1.00 3.41 H new ATOM 0 HE2 LYS A 13 -2.713 8.356 -22.120 1.00 4.15 H new ATOM 0 HE3 LYS A 13 -1.731 8.253 -23.569 1.00 4.15 H new ATOM 0 HZ1 LYS A 13 -1.886 10.521 -22.773 1.00 44.35 H new ATOM 0 HZ2 LYS A 13 -2.629 10.389 -24.295 1.00 44.35 H new ATOM 0 HZ3 LYS A 13 -3.579 10.488 -22.891 1.00 44.35 H new ATOM 235 N ASN A 14 -0.830 5.647 -22.676 1.00 13.45 N ATOM 236 CA ASN A 14 0.373 5.894 -21.888 1.00 74.54 C ATOM 237 C ASN A 14 0.875 4.605 -21.245 1.00 33.41 C ATOM 238 O ASN A 14 2.071 4.445 -21.003 1.00 72.34 O ATOM 239 CB ASN A 14 0.095 6.941 -20.809 1.00 10.44 C ATOM 240 CG ASN A 14 0.912 8.204 -21.005 1.00 14.13 C ATOM 241 OD1 ASN A 14 2.141 8.160 -21.057 1.00 72.20 O ATOM 242 ND2 ASN A 14 0.230 9.338 -21.114 1.00 52.40 N ATOM 0 H ASN A 14 -1.608 6.272 -22.465 1.00 13.45 H new ATOM 0 HA ASN A 14 1.146 6.270 -22.558 1.00 74.54 H new ATOM 0 HB2 ASN A 14 -0.965 7.193 -20.816 1.00 10.44 H new ATOM 0 HB3 ASN A 14 0.316 6.517 -19.829 1.00 10.44 H new ATOM 0 HD21 ASN A 14 0.725 10.220 -21.247 1.00 52.40 H new ATOM 0 HD22 ASN A 14 -0.789 9.327 -21.065 1.00 52.40 H new ATOM 249 N MET A 15 -0.048 3.688 -20.971 1.00 2.25 N ATOM 250 CA MET A 15 0.302 2.412 -20.357 1.00 13.32 C ATOM 251 C MET A 15 1.277 1.635 -21.236 1.00 11.44 C ATOM 252 O MET A 15 2.339 1.215 -20.778 1.00 42.04 O ATOM 253 CB MET A 15 -0.957 1.578 -20.111 1.00 51.40 C ATOM 254 CG MET A 15 -0.718 0.362 -19.231 1.00 51.12 C ATOM 255 SD MET A 15 -1.506 0.508 -17.616 1.00 23.22 S ATOM 256 CE MET A 15 -0.229 1.360 -16.692 1.00 72.23 C ATOM 0 H MET A 15 -1.043 3.805 -21.164 1.00 2.25 H new ATOM 0 HA MET A 15 0.786 2.617 -19.402 1.00 13.32 H new ATOM 0 HB2 MET A 15 -1.716 2.208 -19.647 1.00 51.40 H new ATOM 0 HB3 MET A 15 -1.358 1.249 -21.070 1.00 51.40 H new ATOM 0 HG2 MET A 15 -1.096 -0.527 -19.736 1.00 51.12 H new ATOM 0 HG3 MET A 15 0.354 0.221 -19.096 1.00 51.12 H new ATOM 0 HE1 MET A 15 -0.568 1.524 -15.669 1.00 72.23 H new ATOM 0 HE2 MET A 15 0.678 0.755 -16.681 1.00 72.23 H new ATOM 0 HE3 MET A 15 -0.019 2.320 -17.163 1.00 72.23 H new ATOM 266 N ALA A 16 0.908 1.448 -22.499 1.00 2.23 N ATOM 267 CA ALA A 16 1.751 0.723 -23.441 1.00 45.41 C ATOM 268 C ALA A 16 2.928 1.580 -23.897 1.00 13.32 C ATOM 269 O ALA A 16 3.755 1.142 -24.697 1.00 21.13 O ATOM 270 CB ALA A 16 0.932 0.268 -24.640 1.00 24.44 C ATOM 0 H ALA A 16 0.031 1.789 -22.893 1.00 2.23 H new ATOM 0 HA ALA A 16 2.150 -0.155 -22.932 1.00 45.41 H new ATOM 0 HB1 ALA A 16 1.574 -0.272 -25.336 1.00 24.44 H new ATOM 0 HB2 ALA A 16 0.129 -0.388 -24.304 1.00 24.44 H new ATOM 0 HB3 ALA A 16 0.506 1.137 -25.140 1.00 24.44 H new ATOM 276 N HIS A 17 2.996 2.805 -23.384 1.00 31.45 N ATOM 277 CA HIS A 17 4.072 3.723 -23.738 1.00 53.44 C ATOM 278 C HIS A 17 5.090 3.830 -22.607 1.00 41.33 C ATOM 279 O HIS A 17 6.217 4.283 -22.814 1.00 74.55 O ATOM 280 CB HIS A 17 3.504 5.106 -24.062 1.00 23.13 C ATOM 281 CG HIS A 17 3.675 5.503 -25.496 1.00 34.21 C ATOM 282 ND1 HIS A 17 2.672 6.090 -26.238 1.00 51.04 N ATOM 283 CD2 HIS A 17 4.740 5.395 -26.324 1.00 0.33 C ATOM 284 CE1 HIS A 17 3.113 6.325 -27.461 1.00 73.03 C ATOM 285 NE2 HIS A 17 4.365 5.913 -27.539 1.00 43.01 N ATOM 0 H HIS A 17 2.319 3.184 -22.722 1.00 31.45 H new ATOM 0 HA HIS A 17 4.577 3.329 -24.620 1.00 53.44 H new ATOM 0 HB2 HIS A 17 2.443 5.121 -23.813 1.00 23.13 H new ATOM 0 HB3 HIS A 17 3.991 5.847 -23.428 1.00 23.13 H new ATOM 0 HD2 HIS A 17 5.705 4.979 -26.075 1.00 0.33 H new ATOM 0 HE1 HIS A 17 2.546 6.777 -28.261 1.00 73.03 H new ATOM 0 HE2 HIS A 17 4.957 5.970 -28.367 1.00 43.01 H new ATOM 293 N ILE A 18 4.686 3.412 -21.413 1.00 1.55 N ATOM 294 CA ILE A 18 5.564 3.461 -20.250 1.00 13.33 C ATOM 295 C ILE A 18 6.897 2.779 -20.538 1.00 53.21 C ATOM 296 O ILE A 18 7.952 3.256 -20.121 1.00 24.43 O ATOM 297 CB ILE A 18 4.912 2.793 -19.024 1.00 44.15 C ATOM 298 CG1 ILE A 18 4.792 1.284 -19.243 1.00 71.44 C ATOM 299 CG2 ILE A 18 3.547 3.405 -18.751 1.00 74.10 C ATOM 300 CD1 ILE A 18 3.794 0.617 -18.322 1.00 51.25 C ATOM 0 H ILE A 18 3.757 3.036 -21.225 1.00 1.55 H new ATOM 0 HA ILE A 18 5.738 4.514 -20.030 1.00 13.33 H new ATOM 0 HB ILE A 18 5.546 2.966 -18.154 1.00 44.15 H new ATOM 0 HG12 ILE A 18 4.501 1.097 -20.277 1.00 71.44 H new ATOM 0 HG13 ILE A 18 5.770 0.825 -19.099 1.00 71.44 H new ATOM 0 HG21 ILE A 18 3.099 2.923 -17.882 1.00 74.10 H new ATOM 0 HG22 ILE A 18 3.659 4.472 -18.556 1.00 74.10 H new ATOM 0 HG23 ILE A 18 2.903 3.260 -19.618 1.00 74.10 H new ATOM 0 HD11 ILE A 18 3.761 -0.452 -18.534 1.00 51.25 H new ATOM 0 HD12 ILE A 18 4.094 0.773 -17.286 1.00 51.25 H new ATOM 0 HD13 ILE A 18 2.806 1.049 -18.482 1.00 51.25 H new ATOM 312 N ARG A 19 6.841 1.662 -21.256 1.00 15.20 N ATOM 313 CA ARG A 19 8.044 0.915 -21.601 1.00 74.42 C ATOM 314 C ARG A 19 8.486 1.226 -23.028 1.00 24.31 C ATOM 315 O ARG A 19 8.496 2.383 -23.447 1.00 3.45 O ATOM 316 CB ARG A 19 7.798 -0.588 -21.448 1.00 53.43 C ATOM 317 CG ARG A 19 9.059 -1.427 -21.574 1.00 13.04 C ATOM 318 CD ARG A 19 9.697 -1.680 -20.217 1.00 13.14 C ATOM 319 NE ARG A 19 11.080 -2.131 -20.338 1.00 23.32 N ATOM 320 CZ ARG A 19 11.422 -3.364 -20.694 1.00 64.41 C ATOM 321 NH1 ARG A 19 10.486 -4.264 -20.963 1.00 64.12 N ATOM 322 NH2 ARG A 19 12.703 -3.700 -20.782 1.00 42.44 N ATOM 0 H ARG A 19 5.975 1.255 -21.610 1.00 15.20 H new ATOM 0 HA ARG A 19 8.838 1.218 -20.919 1.00 74.42 H new ATOM 0 HB2 ARG A 19 7.342 -0.776 -20.476 1.00 53.43 H new ATOM 0 HB3 ARG A 19 7.081 -0.909 -22.204 1.00 53.43 H new ATOM 0 HG2 ARG A 19 8.818 -2.379 -22.047 1.00 13.04 H new ATOM 0 HG3 ARG A 19 9.772 -0.919 -22.224 1.00 13.04 H new ATOM 0 HD2 ARG A 19 9.665 -0.765 -19.625 1.00 13.14 H new ATOM 0 HD3 ARG A 19 9.117 -2.429 -19.678 1.00 13.14 H new ATOM 0 HE ARG A 19 11.824 -1.463 -20.138 1.00 23.32 H new ATOM 0 HH11 ARG A 19 9.500 -4.010 -20.897 1.00 64.12 H new ATOM 0 HH12 ARG A 19 10.752 -5.210 -21.236 1.00 64.12 H new ATOM 0 HH21 ARG A 19 13.426 -3.011 -20.576 1.00 42.44 H new ATOM 0 HH22 ARG A 19 12.964 -4.647 -21.056 1.00 42.44 H new TER 336 ARG A 19