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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.164) USER MOD Single : A 11 THR OG1 : rot -101:sc= 1.24 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) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.037 -3.507 -7.063 1.00 1.43 N ATOM 2 CA CYS A 1 -1.053 -4.551 -7.128 1.00 64.41 C ATOM 3 C CYS A 1 -2.390 -4.044 -6.598 1.00 42.44 C ATOM 4 O CYS A 1 -3.320 -3.795 -7.366 1.00 63.42 O ATOM 5 CB CYS A 1 -0.606 -5.777 -6.329 1.00 41.42 C ATOM 6 SG CYS A 1 -0.218 -7.220 -7.347 1.00 21.02 S ATOM 0 H1 CYS A 1 0.864 -3.876 -7.429 1.00 1.43 H new ATOM 0 H2 CYS A 1 -0.337 -2.694 -7.638 1.00 1.43 H new ATOM 0 H3 CYS A 1 0.088 -3.205 -6.076 1.00 1.43 H new ATOM 0 HA CYS A 1 -1.181 -4.833 -8.173 1.00 64.41 H new ATOM 0 HB2 CYS A 1 0.273 -5.513 -5.741 1.00 41.42 H new ATOM 0 HB3 CYS A 1 -1.393 -6.044 -5.624 1.00 41.42 H new ATOM 0 HG CYS A 1 0.152 -8.204 -6.582 1.00 21.02 H new ATOM 12 N PHE A 2 -2.480 -3.893 -5.281 1.00 43.12 N ATOM 13 CA PHE A 2 -3.704 -3.417 -4.648 1.00 32.30 C ATOM 14 C PHE A 2 -3.739 -1.892 -4.608 1.00 71.32 C ATOM 15 O PHE A 2 -4.581 -1.296 -3.934 1.00 64.45 O ATOM 16 CB PHE A 2 -3.821 -3.978 -3.229 1.00 71.53 C ATOM 17 CG PHE A 2 -4.287 -5.406 -3.186 1.00 14.43 C ATOM 18 CD1 PHE A 2 -3.422 -6.441 -3.500 1.00 53.05 C ATOM 19 CD2 PHE A 2 -5.591 -5.712 -2.830 1.00 53.54 C ATOM 20 CE1 PHE A 2 -3.848 -7.755 -3.461 1.00 71.40 C ATOM 21 CE2 PHE A 2 -6.023 -7.024 -2.789 1.00 4.13 C ATOM 22 CZ PHE A 2 -5.150 -8.047 -3.106 1.00 14.04 C ATOM 0 H PHE A 2 -1.720 -4.093 -4.631 1.00 43.12 H new ATOM 0 HA PHE A 2 -4.549 -3.767 -5.241 1.00 32.30 H new ATOM 0 HB2 PHE A 2 -2.851 -3.906 -2.737 1.00 71.53 H new ATOM 0 HB3 PHE A 2 -4.515 -3.360 -2.659 1.00 71.53 H new ATOM 0 HD1 PHE A 2 -2.403 -6.219 -3.779 1.00 53.05 H new ATOM 0 HD2 PHE A 2 -6.277 -4.916 -2.582 1.00 53.54 H new ATOM 0 HE1 PHE A 2 -3.163 -8.553 -3.708 1.00 71.40 H new ATOM 0 HE2 PHE A 2 -7.042 -7.249 -2.510 1.00 4.13 H new ATOM 0 HZ PHE A 2 -5.485 -9.073 -3.076 1.00 14.04 H new ATOM 32 N LEU A 3 -2.819 -1.267 -5.334 1.00 11.40 N ATOM 33 CA LEU A 3 -2.743 0.189 -5.382 1.00 41.44 C ATOM 34 C LEU A 3 -3.942 0.773 -6.122 1.00 51.24 C ATOM 35 O LEU A 3 -4.626 0.089 -6.884 1.00 43.03 O ATOM 36 CB LEU A 3 -1.446 0.630 -6.063 1.00 24.50 C ATOM 37 CG LEU A 3 -0.250 0.865 -5.140 1.00 25.53 C ATOM 38 CD1 LEU A 3 0.540 -0.421 -4.951 1.00 62.44 C ATOM 39 CD2 LEU A 3 0.644 1.965 -5.694 1.00 32.13 C ATOM 0 H LEU A 3 -2.116 -1.745 -5.897 1.00 11.40 H new ATOM 0 HA LEU A 3 -2.754 0.562 -4.358 1.00 41.44 H new ATOM 0 HB2 LEU A 3 -1.169 -0.126 -6.798 1.00 24.50 H new ATOM 0 HB3 LEU A 3 -1.642 1.551 -6.612 1.00 24.50 H new ATOM 0 HG LEU A 3 -0.624 1.184 -4.167 1.00 25.53 H new ATOM 0 HD11 LEU A 3 1.387 -0.234 -4.291 1.00 62.44 H new ATOM 0 HD12 LEU A 3 -0.103 -1.182 -4.509 1.00 62.44 H new ATOM 0 HD13 LEU A 3 0.903 -0.770 -5.918 1.00 62.44 H new ATOM 0 HD21 LEU A 3 1.490 2.118 -5.024 1.00 32.13 H new ATOM 0 HD22 LEU A 3 1.009 1.675 -6.679 1.00 32.13 H new ATOM 0 HD23 LEU A 3 0.074 2.890 -5.776 1.00 32.13 H new ATOM 51 N PRO A 4 -4.204 2.069 -5.896 1.00 41.12 N ATOM 52 CA PRO A 4 -5.319 2.774 -6.534 1.00 54.52 C ATOM 53 C PRO A 4 -5.097 2.979 -8.029 1.00 3.42 C ATOM 54 O PRO A 4 -4.274 3.799 -8.438 1.00 70.10 O ATOM 55 CB PRO A 4 -5.349 4.122 -5.808 1.00 63.23 C ATOM 56 CG PRO A 4 -3.956 4.318 -5.318 1.00 43.52 C ATOM 57 CD PRO A 4 -3.431 2.946 -5.000 1.00 62.44 C ATOM 0 HA PRO A 4 -6.251 2.213 -6.460 1.00 54.52 H new ATOM 0 HB2 PRO A 4 -5.650 4.927 -6.479 1.00 63.23 H new ATOM 0 HB3 PRO A 4 -6.061 4.112 -4.983 1.00 63.23 H new ATOM 0 HG2 PRO A 4 -3.341 4.805 -6.075 1.00 43.52 H new ATOM 0 HG3 PRO A 4 -3.939 4.956 -4.435 1.00 43.52 H new ATOM 0 HD2 PRO A 4 -2.360 2.871 -5.190 1.00 62.44 H new ATOM 0 HD3 PRO A 4 -3.587 2.689 -3.952 1.00 62.44 H new ATOM 65 N LYS A 5 -5.835 2.230 -8.840 1.00 50.14 N ATOM 66 CA LYS A 5 -5.720 2.330 -10.291 1.00 12.15 C ATOM 67 C LYS A 5 -7.042 2.771 -10.912 1.00 23.31 C ATOM 68 O LYS A 5 -7.409 2.321 -11.998 1.00 51.23 O ATOM 69 CB LYS A 5 -5.289 0.986 -10.883 1.00 11.35 C ATOM 70 CG LYS A 5 -5.615 -0.202 -9.994 1.00 64.14 C ATOM 71 CD LYS A 5 -5.756 -1.481 -10.803 1.00 42.43 C ATOM 72 CE LYS A 5 -4.467 -1.822 -11.536 1.00 13.21 C ATOM 73 NZ LYS A 5 -4.354 -3.281 -11.808 1.00 22.50 N ATOM 0 H LYS A 5 -6.520 1.546 -8.518 1.00 50.14 H new ATOM 0 HA LYS A 5 -4.963 3.080 -10.520 1.00 12.15 H new ATOM 0 HB2 LYS A 5 -5.776 0.851 -11.849 1.00 11.35 H new ATOM 0 HB3 LYS A 5 -4.215 1.007 -11.068 1.00 11.35 H new ATOM 0 HG2 LYS A 5 -4.829 -0.326 -9.249 1.00 64.14 H new ATOM 0 HG3 LYS A 5 -6.541 -0.009 -9.452 1.00 64.14 H new ATOM 0 HD2 LYS A 5 -6.028 -2.303 -10.141 1.00 42.43 H new ATOM 0 HD3 LYS A 5 -6.567 -1.370 -11.523 1.00 42.43 H new ATOM 0 HE2 LYS A 5 -4.428 -1.273 -12.477 1.00 13.21 H new ATOM 0 HE3 LYS A 5 -3.614 -1.496 -10.941 1.00 13.21 H new ATOM 0 HZ1 LYS A 5 -3.463 -3.473 -12.308 1.00 22.50 H new ATOM 0 HZ2 LYS A 5 -4.366 -3.804 -10.909 1.00 22.50 H new ATOM 0 HZ3 LYS A 5 -5.155 -3.587 -12.397 1.00 22.50 H new ATOM 87 N LEU A 6 -7.751 3.653 -10.217 1.00 55.14 N ATOM 88 CA LEU A 6 -9.032 4.156 -10.702 1.00 52.10 C ATOM 89 C LEU A 6 -8.956 4.499 -12.186 1.00 72.45 C ATOM 90 O LEU A 6 -9.903 4.265 -12.938 1.00 33.34 O ATOM 91 CB LEU A 6 -9.453 5.391 -9.903 1.00 21.10 C ATOM 92 CG LEU A 6 -8.326 6.338 -9.488 1.00 72.30 C ATOM 93 CD1 LEU A 6 -8.726 7.784 -9.736 1.00 64.13 C ATOM 94 CD2 LEU A 6 -7.963 6.126 -8.025 1.00 54.33 C ATOM 0 H LEU A 6 -7.461 4.035 -9.317 1.00 55.14 H new ATOM 0 HA LEU A 6 -9.777 3.372 -10.567 1.00 52.10 H new ATOM 0 HB2 LEU A 6 -10.174 5.954 -10.496 1.00 21.10 H new ATOM 0 HB3 LEU A 6 -9.971 5.058 -9.003 1.00 21.10 H new ATOM 0 HG LEU A 6 -7.448 6.116 -10.095 1.00 72.30 H new ATOM 0 HD11 LEU A 6 -7.912 8.443 -9.435 1.00 64.13 H new ATOM 0 HD12 LEU A 6 -8.935 7.927 -10.796 1.00 64.13 H new ATOM 0 HD13 LEU A 6 -9.618 8.020 -9.155 1.00 64.13 H new ATOM 0 HD21 LEU A 6 -7.160 6.808 -7.747 1.00 54.33 H new ATOM 0 HD22 LEU A 6 -8.836 6.320 -7.402 1.00 54.33 H new ATOM 0 HD23 LEU A 6 -7.633 5.098 -7.877 1.00 54.33 H new ATOM 106 N PHE A 7 -7.822 5.052 -12.603 1.00 54.24 N ATOM 107 CA PHE A 7 -7.622 5.426 -13.999 1.00 22.23 C ATOM 108 C PHE A 7 -6.395 4.728 -14.578 1.00 25.15 C ATOM 109 O PHE A 7 -6.149 4.778 -15.782 1.00 54.24 O ATOM 110 CB PHE A 7 -7.467 6.943 -14.125 1.00 71.34 C ATOM 111 CG PHE A 7 -8.085 7.506 -15.373 1.00 12.21 C ATOM 112 CD1 PHE A 7 -7.290 7.948 -16.418 1.00 25.23 C ATOM 113 CD2 PHE A 7 -9.462 7.595 -15.501 1.00 31.24 C ATOM 114 CE1 PHE A 7 -7.855 8.466 -17.567 1.00 51.53 C ATOM 115 CE2 PHE A 7 -10.033 8.112 -16.648 1.00 13.11 C ATOM 116 CZ PHE A 7 -9.229 8.550 -17.682 1.00 21.40 C ATOM 0 H PHE A 7 -7.028 5.251 -11.995 1.00 54.24 H new ATOM 0 HA PHE A 7 -8.499 5.109 -14.564 1.00 22.23 H new ATOM 0 HB2 PHE A 7 -7.921 7.420 -13.257 1.00 71.34 H new ATOM 0 HB3 PHE A 7 -6.407 7.195 -14.109 1.00 71.34 H new ATOM 0 HD1 PHE A 7 -6.215 7.887 -16.333 1.00 25.23 H new ATOM 0 HD2 PHE A 7 -10.096 7.256 -14.695 1.00 31.24 H new ATOM 0 HE1 PHE A 7 -7.223 8.805 -18.375 1.00 51.53 H new ATOM 0 HE2 PHE A 7 -11.108 8.174 -16.736 1.00 13.11 H new ATOM 0 HZ PHE A 7 -9.673 8.957 -18.578 1.00 21.40 H new ATOM 126 N ALA A 8 -5.627 4.078 -13.709 1.00 65.24 N ATOM 127 CA ALA A 8 -4.426 3.369 -14.133 1.00 63.54 C ATOM 128 C ALA A 8 -4.780 2.098 -14.899 1.00 0.21 C ATOM 129 O ALA A 8 -4.019 1.643 -15.753 1.00 71.20 O ATOM 130 CB ALA A 8 -3.556 3.037 -12.930 1.00 32.43 C ATOM 0 H ALA A 8 -5.815 4.028 -12.708 1.00 65.24 H new ATOM 0 HA ALA A 8 -3.867 4.022 -14.803 1.00 63.54 H new ATOM 0 HB1 ALA A 8 -2.663 2.508 -13.262 1.00 32.43 H new ATOM 0 HB2 ALA A 8 -3.265 3.959 -12.426 1.00 32.43 H new ATOM 0 HB3 ALA A 8 -4.116 2.406 -12.239 1.00 32.43 H new ATOM 136 N LYS A 9 -5.939 1.529 -14.587 1.00 55.13 N ATOM 137 CA LYS A 9 -6.396 0.311 -15.246 1.00 21.01 C ATOM 138 C LYS A 9 -7.196 0.639 -16.502 1.00 72.24 C ATOM 139 O LYS A 9 -7.157 -0.102 -17.485 1.00 42.12 O ATOM 140 CB LYS A 9 -7.250 -0.522 -14.287 1.00 61.24 C ATOM 141 CG LYS A 9 -8.453 0.225 -13.738 1.00 44.30 C ATOM 142 CD LYS A 9 -9.745 -0.532 -13.994 1.00 63.04 C ATOM 143 CE LYS A 9 -9.927 -1.674 -13.007 1.00 25.42 C ATOM 144 NZ LYS A 9 -9.535 -2.985 -13.596 1.00 43.30 N ATOM 0 H LYS A 9 -6.580 1.892 -13.881 1.00 55.13 H new ATOM 0 HA LYS A 9 -5.518 -0.266 -15.537 1.00 21.01 H new ATOM 0 HB2 LYS A 9 -7.594 -1.417 -14.805 1.00 61.24 H new ATOM 0 HB3 LYS A 9 -6.628 -0.854 -13.455 1.00 61.24 H new ATOM 0 HG2 LYS A 9 -8.328 0.380 -12.666 1.00 44.30 H new ATOM 0 HG3 LYS A 9 -8.511 1.211 -14.198 1.00 44.30 H new ATOM 0 HD2 LYS A 9 -10.590 0.153 -13.920 1.00 63.04 H new ATOM 0 HD3 LYS A 9 -9.742 -0.925 -15.011 1.00 63.04 H new ATOM 0 HE2 LYS A 9 -9.329 -1.483 -12.116 1.00 25.42 H new ATOM 0 HE3 LYS A 9 -10.969 -1.716 -12.688 1.00 25.42 H new ATOM 0 HZ1 LYS A 9 -9.860 -3.755 -12.977 1.00 43.30 H new ATOM 0 HZ2 LYS A 9 -9.971 -3.088 -14.534 1.00 43.30 H new ATOM 0 HZ3 LYS A 9 -8.500 -3.028 -13.689 1.00 43.30 H new ATOM 158 N ILE A 10 -7.920 1.753 -16.464 1.00 25.33 N ATOM 159 CA ILE A 10 -8.726 2.179 -17.600 1.00 73.14 C ATOM 160 C ILE A 10 -7.849 2.717 -18.726 1.00 13.32 C ATOM 161 O ILE A 10 -8.221 2.663 -19.899 1.00 13.34 O ATOM 162 CB ILE A 10 -9.743 3.262 -17.195 1.00 34.25 C ATOM 163 CG1 ILE A 10 -9.075 4.638 -17.173 1.00 22.22 C ATOM 164 CG2 ILE A 10 -10.347 2.939 -15.836 1.00 31.31 C ATOM 165 CD1 ILE A 10 -9.176 5.380 -18.487 1.00 71.42 C ATOM 0 H ILE A 10 -7.964 2.377 -15.658 1.00 25.33 H new ATOM 0 HA ILE A 10 -9.265 1.299 -17.951 1.00 73.14 H new ATOM 0 HB ILE A 10 -10.545 3.280 -17.933 1.00 34.25 H new ATOM 0 HG12 ILE A 10 -9.531 5.242 -16.388 1.00 22.22 H new ATOM 0 HG13 ILE A 10 -8.023 4.518 -16.913 1.00 22.22 H new ATOM 0 HG21 ILE A 10 -11.064 3.713 -15.563 1.00 31.31 H new ATOM 0 HG22 ILE A 10 -10.854 1.975 -15.883 1.00 31.31 H new ATOM 0 HG23 ILE A 10 -9.556 2.897 -15.087 1.00 31.31 H new ATOM 0 HD11 ILE A 10 -8.681 6.347 -18.398 1.00 71.42 H new ATOM 0 HD12 ILE A 10 -8.695 4.797 -19.272 1.00 71.42 H new ATOM 0 HD13 ILE A 10 -10.225 5.532 -18.739 1.00 71.42 H new ATOM 177 N THR A 11 -6.681 3.236 -18.362 1.00 24.14 N ATOM 178 CA THR A 11 -5.749 3.784 -19.340 1.00 35.32 C ATOM 179 C THR A 11 -4.873 2.689 -19.938 1.00 11.12 C ATOM 180 O THR A 11 -4.152 1.995 -19.221 1.00 2.44 O ATOM 181 CB THR A 11 -4.847 4.863 -18.713 1.00 42.21 C ATOM 182 OG1 THR A 11 -4.274 4.376 -17.495 1.00 22.33 O ATOM 183 CG2 THR A 11 -5.636 6.134 -18.436 1.00 23.14 C ATOM 0 H THR A 11 -6.357 3.288 -17.396 1.00 24.14 H new ATOM 0 HA THR A 11 -6.349 4.237 -20.129 1.00 35.32 H new ATOM 0 HB THR A 11 -4.051 5.095 -19.420 1.00 42.21 H new ATOM 0 HG1 THR A 11 -4.764 4.747 -16.732 1.00 22.33 H new ATOM 0 HG21 THR A 11 -4.978 6.882 -17.993 1.00 23.14 H new ATOM 0 HG22 THR A 11 -6.046 6.519 -19.370 1.00 23.14 H new ATOM 0 HG23 THR A 11 -6.451 5.914 -17.746 1.00 23.14 H new ATOM 191 N LYS A 12 -4.939 2.539 -21.256 1.00 73.03 N ATOM 192 CA LYS A 12 -4.150 1.530 -21.953 1.00 33.35 C ATOM 193 C LYS A 12 -3.220 2.176 -22.974 1.00 24.31 C ATOM 194 O LYS A 12 -2.712 1.509 -23.876 1.00 23.23 O ATOM 195 CB LYS A 12 -5.070 0.525 -22.649 1.00 73.51 C ATOM 196 CG LYS A 12 -6.058 1.167 -23.607 1.00 74.12 C ATOM 197 CD LYS A 12 -5.620 1.004 -25.053 1.00 20.41 C ATOM 198 CE LYS A 12 -6.783 1.200 -26.014 1.00 23.14 C ATOM 199 NZ LYS A 12 -6.336 1.189 -27.434 1.00 75.42 N ATOM 0 H LYS A 12 -5.532 3.104 -21.864 1.00 73.03 H new ATOM 0 HA LYS A 12 -3.542 1.006 -21.215 1.00 33.35 H new ATOM 0 HB2 LYS A 12 -4.461 -0.194 -23.197 1.00 73.51 H new ATOM 0 HB3 LYS A 12 -5.621 -0.035 -21.893 1.00 73.51 H new ATOM 0 HG2 LYS A 12 -7.042 0.718 -23.471 1.00 74.12 H new ATOM 0 HG3 LYS A 12 -6.156 2.227 -23.373 1.00 74.12 H new ATOM 0 HD2 LYS A 12 -4.834 1.725 -25.280 1.00 20.41 H new ATOM 0 HD3 LYS A 12 -5.193 0.011 -25.195 1.00 20.41 H new ATOM 0 HE2 LYS A 12 -7.519 0.411 -25.859 1.00 23.14 H new ATOM 0 HE3 LYS A 12 -7.279 2.146 -25.796 1.00 23.14 H new ATOM 0 HZ1 LYS A 12 -7.157 1.325 -28.057 1.00 75.42 H new ATOM 0 HZ2 LYS A 12 -5.652 1.957 -27.589 1.00 75.42 H new ATOM 0 HZ3 LYS A 12 -5.886 0.277 -27.649 1.00 75.42 H new ATOM 213 N LYS A 13 -2.999 3.478 -22.826 1.00 62.51 N ATOM 214 CA LYS A 13 -2.127 4.214 -23.733 1.00 40.15 C ATOM 215 C LYS A 13 -0.788 4.523 -23.071 1.00 13.12 C ATOM 216 O LYS A 13 0.239 3.949 -23.429 1.00 42.43 O ATOM 217 CB LYS A 13 -2.801 5.515 -24.177 1.00 65.44 C ATOM 218 CG LYS A 13 -4.290 5.559 -23.883 1.00 41.40 C ATOM 219 CD LYS A 13 -4.981 6.661 -24.669 1.00 62.24 C ATOM 220 CE LYS A 13 -5.321 6.209 -26.081 1.00 64.53 C ATOM 221 NZ LYS A 13 -5.729 7.350 -26.946 1.00 62.12 N ATOM 0 H LYS A 13 -3.412 4.045 -22.086 1.00 62.51 H new ATOM 0 HA LYS A 13 -1.944 3.589 -24.607 1.00 40.15 H new ATOM 0 HB2 LYS A 13 -2.316 6.354 -23.679 1.00 65.44 H new ATOM 0 HB3 LYS A 13 -2.646 5.647 -25.248 1.00 65.44 H new ATOM 0 HG2 LYS A 13 -4.739 4.597 -24.131 1.00 41.40 H new ATOM 0 HG3 LYS A 13 -4.447 5.719 -22.816 1.00 41.40 H new ATOM 0 HD2 LYS A 13 -5.893 6.961 -24.152 1.00 62.24 H new ATOM 0 HD3 LYS A 13 -4.336 7.538 -24.712 1.00 62.24 H new ATOM 0 HE2 LYS A 13 -4.457 5.711 -26.521 1.00 64.53 H new ATOM 0 HE3 LYS A 13 -6.127 5.476 -26.043 1.00 64.53 H new ATOM 0 HZ1 LYS A 13 -5.952 7.000 -27.900 1.00 62.12 H new ATOM 0 HZ2 LYS A 13 -6.569 7.810 -26.540 1.00 62.12 H new ATOM 0 HZ3 LYS A 13 -4.951 8.038 -27.003 1.00 62.12 H new ATOM 235 N ASN A 14 -0.809 5.432 -22.101 1.00 41.24 N ATOM 236 CA ASN A 14 0.404 5.816 -21.388 1.00 12.20 C ATOM 237 C ASN A 14 0.996 4.625 -20.641 1.00 32.01 C ATOM 238 O ASN A 14 2.168 4.634 -20.268 1.00 4.12 O ATOM 239 CB ASN A 14 0.105 6.951 -20.406 1.00 70.01 C ATOM 240 CG ASN A 14 0.794 8.246 -20.791 1.00 64.55 C ATOM 241 OD1 ASN A 14 0.318 8.982 -21.655 1.00 42.14 O ATOM 242 ND2 ASN A 14 1.922 8.528 -20.151 1.00 5.55 N ATOM 0 H ASN A 14 -1.652 5.916 -21.791 1.00 41.24 H new ATOM 0 HA ASN A 14 1.133 6.161 -22.121 1.00 12.20 H new ATOM 0 HB2 ASN A 14 -0.972 7.115 -20.362 1.00 70.01 H new ATOM 0 HB3 ASN A 14 0.424 6.656 -19.406 1.00 70.01 H new ATOM 0 HD21 ASN A 14 2.431 9.385 -20.369 1.00 5.55 H new ATOM 0 HD22 ASN A 14 2.280 7.888 -19.442 1.00 5.55 H new ATOM 249 N MET A 15 0.176 3.601 -20.427 1.00 61.00 N ATOM 250 CA MET A 15 0.619 2.401 -19.726 1.00 44.32 C ATOM 251 C MET A 15 1.791 1.748 -20.453 1.00 54.43 C ATOM 252 O MET A 15 2.837 1.493 -19.859 1.00 24.20 O ATOM 253 CB MET A 15 -0.534 1.405 -19.596 1.00 55.20 C ATOM 254 CG MET A 15 -0.242 0.258 -18.642 1.00 54.13 C ATOM 255 SD MET A 15 -1.251 0.323 -17.149 1.00 23.31 S ATOM 256 CE MET A 15 -1.515 -1.422 -16.843 1.00 62.31 C ATOM 0 H MET A 15 -0.798 3.578 -20.729 1.00 61.00 H new ATOM 0 HA MET A 15 0.950 2.694 -18.730 1.00 44.32 H new ATOM 0 HB2 MET A 15 -1.423 1.934 -19.254 1.00 55.20 H new ATOM 0 HB3 MET A 15 -0.764 0.998 -20.581 1.00 55.20 H new ATOM 0 HG2 MET A 15 -0.417 -0.688 -19.153 1.00 54.13 H new ATOM 0 HG3 MET A 15 0.812 0.280 -18.365 1.00 54.13 H new ATOM 0 HE1 MET A 15 -2.125 -1.546 -15.948 1.00 62.31 H new ATOM 0 HE2 MET A 15 -2.027 -1.868 -17.696 1.00 62.31 H new ATOM 0 HE3 MET A 15 -0.554 -1.915 -16.698 1.00 62.31 H new ATOM 266 N ALA A 16 1.606 1.481 -21.742 1.00 64.00 N ATOM 267 CA ALA A 16 2.648 0.860 -22.550 1.00 24.52 C ATOM 268 C ALA A 16 3.741 1.863 -22.903 1.00 22.14 C ATOM 269 O ALA A 16 4.711 1.526 -23.582 1.00 44.22 O ATOM 270 CB ALA A 16 2.050 0.262 -23.814 1.00 72.25 C ATOM 0 H ALA A 16 0.745 1.685 -22.249 1.00 64.00 H new ATOM 0 HA ALA A 16 3.101 0.061 -21.962 1.00 24.52 H new ATOM 0 HB1 ALA A 16 2.840 -0.198 -24.408 1.00 72.25 H new ATOM 0 HB2 ALA A 16 1.311 -0.493 -23.545 1.00 72.25 H new ATOM 0 HB3 ALA A 16 1.570 1.048 -24.396 1.00 72.25 H new ATOM 276 N HIS A 17 3.578 3.097 -22.437 1.00 55.32 N ATOM 277 CA HIS A 17 4.551 4.150 -22.704 1.00 51.31 C ATOM 278 C HIS A 17 5.400 4.431 -21.468 1.00 41.10 C ATOM 279 O HIS A 17 6.470 5.034 -21.562 1.00 71.42 O ATOM 280 CB HIS A 17 3.841 5.429 -23.151 1.00 22.32 C ATOM 281 CG HIS A 17 4.127 5.808 -24.571 1.00 64.42 C ATOM 282 ND1 HIS A 17 3.792 5.010 -25.645 1.00 45.00 N ATOM 283 CD2 HIS A 17 4.719 6.908 -25.092 1.00 22.01 C ATOM 284 CE1 HIS A 17 4.168 5.603 -26.765 1.00 35.54 C ATOM 285 NE2 HIS A 17 4.732 6.756 -26.457 1.00 2.24 N ATOM 0 H HIS A 17 2.781 3.392 -21.873 1.00 55.32 H new ATOM 0 HA HIS A 17 5.208 3.809 -23.505 1.00 51.31 H new ATOM 0 HB2 HIS A 17 2.766 5.300 -23.028 1.00 22.32 H new ATOM 0 HB3 HIS A 17 4.141 6.248 -22.498 1.00 22.32 H new ATOM 0 HD2 HIS A 17 5.109 7.749 -24.538 1.00 22.01 H new ATOM 0 HE1 HIS A 17 4.036 5.211 -27.763 1.00 35.54 H new ATOM 0 HE2 HIS A 17 5.115 7.425 -27.124 1.00 2.24 H new ATOM 293 N ILE A 18 4.916 3.992 -20.311 1.00 61.43 N ATOM 294 CA ILE A 18 5.631 4.196 -19.058 1.00 21.34 C ATOM 295 C ILE A 18 7.071 3.703 -19.159 1.00 53.13 C ATOM 296 O ILE A 18 7.992 4.336 -18.643 1.00 71.12 O ATOM 297 CB ILE A 18 4.935 3.474 -17.889 1.00 11.34 C ATOM 298 CG1 ILE A 18 5.053 1.958 -18.054 1.00 35.31 C ATOM 299 CG2 ILE A 18 3.474 3.892 -17.803 1.00 64.41 C ATOM 300 CD1 ILE A 18 4.052 1.180 -17.227 1.00 43.41 C ATOM 0 H ILE A 18 4.032 3.493 -20.216 1.00 61.43 H new ATOM 0 HA ILE A 18 5.629 5.269 -18.866 1.00 21.34 H new ATOM 0 HB ILE A 18 5.429 3.758 -16.960 1.00 11.34 H new ATOM 0 HG12 ILE A 18 4.919 1.704 -19.105 1.00 35.31 H new ATOM 0 HG13 ILE A 18 6.060 1.648 -17.777 1.00 35.31 H new ATOM 0 HG21 ILE A 18 2.995 3.373 -16.972 1.00 64.41 H new ATOM 0 HG22 ILE A 18 3.412 4.968 -17.643 1.00 64.41 H new ATOM 0 HG23 ILE A 18 2.966 3.634 -18.732 1.00 64.41 H new ATOM 0 HD11 ILE A 18 4.194 0.112 -17.394 1.00 43.41 H new ATOM 0 HD12 ILE A 18 4.200 1.405 -16.171 1.00 43.41 H new ATOM 0 HD13 ILE A 18 3.041 1.462 -17.520 1.00 43.41 H new ATOM 312 N ARG A 19 7.257 2.571 -19.830 1.00 32.34 N ATOM 313 CA ARG A 19 8.585 1.993 -20.000 1.00 14.10 C ATOM 314 C ARG A 19 9.520 2.977 -20.696 1.00 62.05 C ATOM 315 O ARG A 19 9.072 3.929 -21.335 1.00 54.02 O ATOM 316 CB ARG A 19 8.500 0.696 -20.806 1.00 20.42 C ATOM 317 CG ARG A 19 7.687 0.824 -22.084 1.00 0.04 C ATOM 318 CD ARG A 19 7.968 -0.324 -23.041 1.00 2.14 C ATOM 319 NE ARG A 19 8.956 0.037 -24.053 1.00 45.43 N ATOM 320 CZ ARG A 19 9.618 -0.852 -24.785 1.00 73.42 C ATOM 321 NH1 ARG A 19 9.397 -2.149 -24.618 1.00 12.13 N ATOM 322 NH2 ARG A 19 10.502 -0.446 -25.687 1.00 52.32 N ATOM 0 H ARG A 19 6.505 2.036 -20.265 1.00 32.34 H new ATOM 0 HA ARG A 19 8.988 1.772 -19.012 1.00 14.10 H new ATOM 0 HB2 ARG A 19 9.509 0.369 -21.059 1.00 20.42 H new ATOM 0 HB3 ARG A 19 8.059 -0.081 -20.182 1.00 20.42 H new ATOM 0 HG2 ARG A 19 6.625 0.844 -21.840 1.00 0.04 H new ATOM 0 HG3 ARG A 19 7.920 1.771 -22.571 1.00 0.04 H new ATOM 0 HD2 ARG A 19 8.324 -1.186 -22.478 1.00 2.14 H new ATOM 0 HD3 ARG A 19 7.041 -0.624 -23.530 1.00 2.14 H new ATOM 0 HE ARG A 19 9.149 1.027 -24.207 1.00 45.43 H new ATOM 0 HH11 ARG A 19 8.717 -2.466 -23.926 1.00 12.13 H new ATOM 0 HH12 ARG A 19 9.907 -2.830 -25.181 1.00 12.13 H new ATOM 0 HH21 ARG A 19 10.674 0.551 -25.819 1.00 52.32 H new ATOM 0 HH22 ARG A 19 11.009 -1.130 -26.248 1.00 52.32 H new TER 336 ARG A 19