USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ -119:sc= -0.181 (180deg=-0.705) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.168 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 84:sc= 1.26 USER MOD Single : A 8 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.034) USER MOD Single : A 9 ASN : amide:sc= -0.692 K(o=-0.69,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -30:sc= 0.206 USER MOD Single : A 16 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.439 -0.423 0.009 1.00 51.42 N ATOM 2 CA LYS A 1 2.719 0.092 -1.326 1.00 43.04 C ATOM 3 C LYS A 1 2.151 -0.834 -2.397 1.00 31.01 C ATOM 4 O LYS A 1 2.829 -1.164 -3.370 1.00 4.11 O ATOM 5 CB LYS A 1 4.228 0.255 -1.526 1.00 72.42 C ATOM 6 CG LYS A 1 4.858 1.278 -0.597 1.00 32.41 C ATOM 7 CD LYS A 1 6.347 1.032 -0.424 1.00 63.25 C ATOM 8 CE LYS A 1 6.849 1.563 0.909 1.00 2.43 C ATOM 9 NZ LYS A 1 6.875 3.052 0.939 1.00 43.04 N ATOM 0 H1 LYS A 1 1.859 0.264 0.531 1.00 51.42 H new ATOM 0 H2 LYS A 1 1.925 -1.324 -0.067 1.00 51.42 H new ATOM 0 H3 LYS A 1 3.334 -0.577 0.516 1.00 51.42 H new ATOM 0 HA LYS A 1 2.238 1.066 -1.421 1.00 43.04 H new ATOM 0 HB2 LYS A 1 4.712 -0.709 -1.373 1.00 72.42 H new ATOM 0 HB3 LYS A 1 4.420 0.548 -2.558 1.00 72.42 H new ATOM 0 HG2 LYS A 1 4.698 2.280 -0.995 1.00 32.41 H new ATOM 0 HG3 LYS A 1 4.367 1.239 0.375 1.00 32.41 H new ATOM 0 HD2 LYS A 1 6.550 -0.037 -0.491 1.00 63.25 H new ATOM 0 HD3 LYS A 1 6.893 1.512 -1.237 1.00 63.25 H new ATOM 0 HE2 LYS A 1 6.209 1.195 1.711 1.00 2.43 H new ATOM 0 HE3 LYS A 1 7.851 1.178 1.099 1.00 2.43 H new ATOM 0 HZ1 LYS A 1 7.223 3.375 1.864 1.00 43.04 H new ATOM 0 HZ2 LYS A 1 7.506 3.403 0.190 1.00 43.04 H new ATOM 0 HZ3 LYS A 1 5.915 3.419 0.783 1.00 43.04 H new ATOM 23 N TYR A 2 0.903 -1.249 -2.212 1.00 13.34 N ATOM 24 CA TYR A 2 0.244 -2.137 -3.161 1.00 73.52 C ATOM 25 C TYR A 2 -0.937 -1.441 -3.830 1.00 54.10 C ATOM 26 O TYR A 2 -1.921 -2.081 -4.199 1.00 32.31 O ATOM 27 CB TYR A 2 -0.232 -3.409 -2.456 1.00 52.23 C ATOM 28 CG TYR A 2 -0.846 -4.426 -3.391 1.00 70.15 C ATOM 29 CD1 TYR A 2 -0.441 -4.513 -4.718 1.00 3.13 C ATOM 30 CD2 TYR A 2 -1.832 -5.300 -2.949 1.00 42.34 C ATOM 31 CE1 TYR A 2 -0.999 -5.440 -5.576 1.00 71.21 C ATOM 32 CE2 TYR A 2 -2.395 -6.231 -3.800 1.00 63.13 C ATOM 33 CZ TYR A 2 -1.975 -6.297 -5.113 1.00 32.34 C ATOM 34 OH TYR A 2 -2.535 -7.223 -5.964 1.00 5.24 O ATOM 0 H TYR A 2 0.327 -0.984 -1.413 1.00 13.34 H new ATOM 0 HA TYR A 2 0.968 -2.405 -3.931 1.00 73.52 H new ATOM 0 HB2 TYR A 2 0.612 -3.866 -1.940 1.00 52.23 H new ATOM 0 HB3 TYR A 2 -0.964 -3.140 -1.694 1.00 52.23 H new ATOM 0 HD1 TYR A 2 0.323 -3.844 -5.084 1.00 3.13 H new ATOM 0 HD2 TYR A 2 -2.164 -5.250 -1.922 1.00 42.34 H new ATOM 0 HE1 TYR A 2 -0.673 -5.493 -6.604 1.00 71.21 H new ATOM 0 HE2 TYR A 2 -3.160 -6.903 -3.440 1.00 63.13 H new ATOM 0 HH TYR A 2 -3.205 -7.749 -5.480 1.00 5.24 H new ATOM 44 N GLU A 3 -0.831 -0.125 -3.983 1.00 4.41 N ATOM 45 CA GLU A 3 -1.890 0.660 -4.607 1.00 63.30 C ATOM 46 C GLU A 3 -1.476 1.120 -6.002 1.00 2.12 C ATOM 47 O GLU A 3 -2.146 0.819 -6.990 1.00 44.23 O ATOM 48 CB GLU A 3 -2.236 1.872 -3.740 1.00 21.33 C ATOM 49 CG GLU A 3 -2.797 1.504 -2.376 1.00 45.21 C ATOM 50 CD GLU A 3 -4.276 1.812 -2.251 1.00 40.42 C ATOM 51 OE1 GLU A 3 -5.059 1.316 -3.088 1.00 23.22 O ATOM 52 OE2 GLU A 3 -4.651 2.550 -1.316 1.00 3.40 O ATOM 0 H GLU A 3 -0.023 0.420 -3.683 1.00 4.41 H new ATOM 0 HA GLU A 3 -2.771 0.025 -4.699 1.00 63.30 H new ATOM 0 HB2 GLU A 3 -1.340 2.478 -3.604 1.00 21.33 H new ATOM 0 HB3 GLU A 3 -2.962 2.490 -4.268 1.00 21.33 H new ATOM 0 HG2 GLU A 3 -2.634 0.441 -2.195 1.00 45.21 H new ATOM 0 HG3 GLU A 3 -2.250 2.046 -1.604 1.00 45.21 H new ATOM 59 N ILE A 4 -0.369 1.852 -6.073 1.00 22.54 N ATOM 60 CA ILE A 4 0.135 2.353 -7.345 1.00 53.12 C ATOM 61 C ILE A 4 1.593 1.959 -7.553 1.00 60.12 C ATOM 62 O ILE A 4 2.194 2.276 -8.580 1.00 53.34 O ATOM 63 CB ILE A 4 0.011 3.886 -7.435 1.00 70.40 C ATOM 64 CG1 ILE A 4 -1.437 4.317 -7.196 1.00 13.03 C ATOM 65 CG2 ILE A 4 0.499 4.378 -8.789 1.00 62.12 C ATOM 66 CD1 ILE A 4 -2.399 3.816 -8.250 1.00 52.02 C ATOM 0 H ILE A 4 0.196 2.111 -5.264 1.00 22.54 H new ATOM 0 HA ILE A 4 -0.476 1.900 -8.126 1.00 53.12 H new ATOM 0 HB ILE A 4 0.636 4.332 -6.661 1.00 70.40 H new ATOM 0 HG12 ILE A 4 -1.759 3.954 -6.220 1.00 13.03 H new ATOM 0 HG13 ILE A 4 -1.483 5.406 -7.162 1.00 13.03 H new ATOM 0 HG21 ILE A 4 0.405 5.463 -8.837 1.00 62.12 H new ATOM 0 HG22 ILE A 4 1.544 4.098 -8.923 1.00 62.12 H new ATOM 0 HG23 ILE A 4 -0.102 3.926 -9.578 1.00 62.12 H new ATOM 0 HD11 ILE A 4 -3.407 4.160 -8.016 1.00 52.02 H new ATOM 0 HD12 ILE A 4 -2.102 4.200 -9.226 1.00 52.02 H new ATOM 0 HD13 ILE A 4 -2.383 2.726 -8.269 1.00 52.02 H new ATOM 78 N THR A 5 2.158 1.263 -6.572 1.00 22.15 N ATOM 79 CA THR A 5 3.546 0.824 -6.646 1.00 51.15 C ATOM 80 C THR A 5 3.637 -0.646 -7.038 1.00 23.44 C ATOM 81 O THR A 5 4.083 -0.981 -8.136 1.00 35.51 O ATOM 82 CB THR A 5 4.274 1.033 -5.305 1.00 44.14 C ATOM 83 OG1 THR A 5 4.610 2.415 -5.140 1.00 54.41 O ATOM 84 CG2 THR A 5 5.538 0.188 -5.238 1.00 54.24 C ATOM 0 H THR A 5 1.675 0.991 -5.716 1.00 22.15 H new ATOM 0 HA THR A 5 4.029 1.432 -7.411 1.00 51.15 H new ATOM 0 HB THR A 5 3.605 0.723 -4.502 1.00 44.14 H new ATOM 0 HG1 THR A 5 5.071 2.540 -4.284 1.00 54.41 H new ATOM 0 HG21 THR A 5 6.035 0.352 -4.282 1.00 54.24 H new ATOM 0 HG22 THR A 5 5.277 -0.866 -5.335 1.00 54.24 H new ATOM 0 HG23 THR A 5 6.209 0.472 -6.049 1.00 54.24 H new ATOM 92 N THR A 6 3.212 -1.522 -6.132 1.00 62.44 N ATOM 93 CA THR A 6 3.246 -2.958 -6.383 1.00 5.31 C ATOM 94 C THR A 6 2.078 -3.391 -7.260 1.00 53.24 C ATOM 95 O THR A 6 2.150 -4.410 -7.947 1.00 73.24 O ATOM 96 CB THR A 6 3.210 -3.759 -5.068 1.00 4.55 C ATOM 97 OG1 THR A 6 4.186 -3.244 -4.154 1.00 71.30 O ATOM 98 CG2 THR A 6 3.477 -5.234 -5.325 1.00 2.13 C ATOM 0 H THR A 6 2.840 -1.262 -5.218 1.00 62.44 H new ATOM 0 HA THR A 6 4.182 -3.166 -6.901 1.00 5.31 H new ATOM 0 HB THR A 6 2.216 -3.657 -4.633 1.00 4.55 H new ATOM 0 HG1 THR A 6 3.810 -2.479 -3.670 1.00 71.30 H new ATOM 0 HG21 THR A 6 3.446 -5.779 -4.382 1.00 2.13 H new ATOM 0 HG22 THR A 6 2.716 -5.630 -5.998 1.00 2.13 H new ATOM 0 HG23 THR A 6 4.460 -5.352 -5.780 1.00 2.13 H new ATOM 106 N ILE A 7 1.003 -2.610 -7.233 1.00 73.35 N ATOM 107 CA ILE A 7 -0.181 -2.913 -8.029 1.00 22.34 C ATOM 108 C ILE A 7 0.144 -2.918 -9.518 1.00 64.14 C ATOM 109 O ILE A 7 -0.503 -3.612 -10.304 1.00 3.51 O ATOM 110 CB ILE A 7 -1.311 -1.901 -7.765 1.00 2.35 C ATOM 111 CG1 ILE A 7 -2.541 -2.613 -7.199 1.00 12.44 C ATOM 112 CG2 ILE A 7 -1.664 -1.156 -9.043 1.00 73.23 C ATOM 113 CD1 ILE A 7 -3.724 -1.695 -6.984 1.00 35.25 C ATOM 0 H ILE A 7 0.927 -1.763 -6.669 1.00 73.35 H new ATOM 0 HA ILE A 7 -0.516 -3.906 -7.730 1.00 22.34 H new ATOM 0 HB ILE A 7 -0.964 -1.175 -7.029 1.00 2.35 H new ATOM 0 HG12 ILE A 7 -2.832 -3.414 -7.878 1.00 12.44 H new ATOM 0 HG13 ILE A 7 -2.276 -3.080 -6.250 1.00 12.44 H new ATOM 0 HG21 ILE A 7 -2.464 -0.444 -8.840 1.00 73.23 H new ATOM 0 HG22 ILE A 7 -0.787 -0.621 -9.407 1.00 73.23 H new ATOM 0 HG23 ILE A 7 -1.995 -1.868 -9.800 1.00 73.23 H new ATOM 0 HD11 ILE A 7 -4.560 -2.267 -6.581 1.00 35.25 H new ATOM 0 HD12 ILE A 7 -3.451 -0.908 -6.281 1.00 35.25 H new ATOM 0 HD13 ILE A 7 -4.015 -1.248 -7.934 1.00 35.25 H new ATOM 125 N HIS A 8 1.153 -2.141 -9.901 1.00 72.10 N ATOM 126 CA HIS A 8 1.566 -2.057 -11.297 1.00 63.53 C ATOM 127 C HIS A 8 2.536 -3.183 -11.645 1.00 5.41 C ATOM 128 O HIS A 8 3.009 -3.280 -12.776 1.00 44.44 O ATOM 129 CB HIS A 8 2.217 -0.703 -11.578 1.00 54.53 C ATOM 130 CG HIS A 8 1.436 0.151 -12.530 1.00 60.40 C ATOM 131 ND1 HIS A 8 2.030 0.993 -13.446 1.00 13.42 N ATOM 132 CD2 HIS A 8 0.101 0.287 -12.706 1.00 71.31 C ATOM 133 CE1 HIS A 8 1.094 1.612 -14.143 1.00 14.32 C ATOM 134 NE2 HIS A 8 -0.086 1.201 -13.714 1.00 21.32 N ATOM 0 H HIS A 8 1.699 -1.561 -9.264 1.00 72.10 H new ATOM 0 HA HIS A 8 0.677 -2.160 -11.920 1.00 63.53 H new ATOM 0 HB2 HIS A 8 2.340 -0.166 -10.638 1.00 54.53 H new ATOM 0 HB3 HIS A 8 3.215 -0.866 -11.984 1.00 54.53 H new ATOM 0 HD2 HIS A 8 -0.673 -0.227 -12.156 1.00 71.31 H new ATOM 0 HE1 HIS A 8 1.264 2.332 -14.930 1.00 14.32 H new ATOM 0 HE2 HIS A 8 -0.989 1.512 -14.073 1.00 21.32 H new ATOM 142 N ASN A 9 2.829 -4.030 -10.663 1.00 53.24 N ATOM 143 CA ASN A 9 3.744 -5.147 -10.866 1.00 33.34 C ATOM 144 C ASN A 9 3.054 -6.476 -10.569 1.00 2.54 C ATOM 145 O ASN A 9 3.406 -7.511 -11.135 1.00 44.15 O ATOM 146 CB ASN A 9 4.978 -4.990 -9.975 1.00 60.41 C ATOM 147 CG ASN A 9 5.639 -3.635 -10.137 1.00 31.13 C ATOM 148 OD1 ASN A 9 5.922 -3.199 -11.253 1.00 20.23 O ATOM 149 ND2 ASN A 9 5.888 -2.962 -9.020 1.00 2.34 N ATOM 0 H ASN A 9 2.446 -3.964 -9.720 1.00 53.24 H new ATOM 0 HA ASN A 9 4.055 -5.145 -11.911 1.00 33.34 H new ATOM 0 HB2 ASN A 9 4.690 -5.129 -8.933 1.00 60.41 H new ATOM 0 HB3 ASN A 9 5.697 -5.773 -10.214 1.00 60.41 H new ATOM 0 HD21 ASN A 9 6.331 -2.044 -9.065 1.00 2.34 H new ATOM 0 HD22 ASN A 9 5.636 -3.362 -8.116 1.00 2.34 H new ATOM 156 N LEU A 10 2.070 -6.438 -9.677 1.00 71.43 N ATOM 157 CA LEU A 10 1.329 -7.639 -9.305 1.00 4.22 C ATOM 158 C LEU A 10 -0.023 -7.684 -10.008 1.00 73.32 C ATOM 159 O LEU A 10 -0.725 -8.695 -9.962 1.00 40.03 O ATOM 160 CB LEU A 10 1.131 -7.689 -7.789 1.00 32.51 C ATOM 161 CG LEU A 10 0.145 -8.740 -7.276 1.00 22.01 C ATOM 162 CD1 LEU A 10 0.558 -10.129 -7.738 1.00 35.25 C ATOM 163 CD2 LEU A 10 0.051 -8.687 -5.758 1.00 51.40 C ATOM 0 H LEU A 10 1.767 -5.590 -9.198 1.00 71.43 H new ATOM 0 HA LEU A 10 1.909 -8.507 -9.619 1.00 4.22 H new ATOM 0 HB2 LEU A 10 2.099 -7.869 -7.322 1.00 32.51 H new ATOM 0 HB3 LEU A 10 0.793 -6.708 -7.454 1.00 32.51 H new ATOM 0 HG LEU A 10 -0.839 -8.520 -7.689 1.00 22.01 H new ATOM 0 HD11 LEU A 10 -0.155 -10.864 -7.364 1.00 35.25 H new ATOM 0 HD12 LEU A 10 0.573 -10.160 -8.827 1.00 35.25 H new ATOM 0 HD13 LEU A 10 1.552 -10.360 -7.354 1.00 35.25 H new ATOM 0 HD21 LEU A 10 -0.655 -9.441 -5.411 1.00 51.40 H new ATOM 0 HD22 LEU A 10 1.032 -8.882 -5.326 1.00 51.40 H new ATOM 0 HD23 LEU A 10 -0.292 -7.700 -5.449 1.00 51.40 H new ATOM 175 N PHE A 11 -0.383 -6.584 -10.660 1.00 44.45 N ATOM 176 CA PHE A 11 -1.651 -6.498 -11.375 1.00 62.11 C ATOM 177 C PHE A 11 -1.424 -6.170 -12.848 1.00 11.11 C ATOM 178 O PHE A 11 -2.365 -6.143 -13.641 1.00 34.11 O ATOM 179 CB PHE A 11 -2.550 -5.437 -10.737 1.00 5.21 C ATOM 180 CG PHE A 11 -3.951 -5.912 -10.483 1.00 75.32 C ATOM 181 CD1 PHE A 11 -4.280 -6.539 -9.292 1.00 3.43 C ATOM 182 CD2 PHE A 11 -4.941 -5.733 -11.436 1.00 60.45 C ATOM 183 CE1 PHE A 11 -5.569 -6.977 -9.055 1.00 30.12 C ATOM 184 CE2 PHE A 11 -6.232 -6.169 -11.205 1.00 61.41 C ATOM 185 CZ PHE A 11 -6.546 -6.793 -10.013 1.00 71.03 C ATOM 0 H PHE A 11 0.186 -5.739 -10.708 1.00 44.45 H new ATOM 0 HA PHE A 11 -2.143 -7.468 -11.309 1.00 62.11 H new ATOM 0 HB2 PHE A 11 -2.107 -5.117 -9.794 1.00 5.21 H new ATOM 0 HB3 PHE A 11 -2.584 -4.563 -11.387 1.00 5.21 H new ATOM 0 HD1 PHE A 11 -3.520 -6.687 -8.540 1.00 3.43 H new ATOM 0 HD2 PHE A 11 -4.701 -5.247 -12.370 1.00 60.45 H new ATOM 0 HE1 PHE A 11 -5.812 -7.463 -8.121 1.00 30.12 H new ATOM 0 HE2 PHE A 11 -6.995 -6.022 -11.956 1.00 61.41 H new ATOM 0 HZ PHE A 11 -7.554 -7.136 -9.831 1.00 71.03 H new ATOM 195 N ARG A 12 -0.169 -5.920 -13.206 1.00 22.31 N ATOM 196 CA ARG A 12 0.182 -5.592 -14.582 1.00 43.03 C ATOM 197 C ARG A 12 -0.413 -6.609 -15.552 1.00 43.54 C ATOM 198 O ARG A 12 -0.859 -6.254 -16.644 1.00 23.31 O ATOM 199 CB ARG A 12 1.703 -5.544 -14.746 1.00 35.22 C ATOM 200 CG ARG A 12 2.426 -6.689 -14.055 1.00 13.31 C ATOM 201 CD ARG A 12 3.417 -7.366 -14.988 1.00 53.15 C ATOM 202 NE ARG A 12 4.684 -7.657 -14.323 1.00 71.45 N ATOM 203 CZ ARG A 12 5.572 -6.726 -13.993 1.00 34.21 C ATOM 204 NH1 ARG A 12 5.331 -5.451 -14.264 1.00 5.31 N ATOM 205 NH2 ARG A 12 6.702 -7.070 -13.389 1.00 62.05 N ATOM 0 H ARG A 12 0.622 -5.938 -12.562 1.00 22.31 H new ATOM 0 HA ARG A 12 -0.232 -4.610 -14.812 1.00 43.03 H new ATOM 0 HB2 ARG A 12 1.946 -5.560 -15.808 1.00 35.22 H new ATOM 0 HB3 ARG A 12 2.073 -4.599 -14.349 1.00 35.22 H new ATOM 0 HG2 ARG A 12 2.950 -6.312 -13.177 1.00 13.31 H new ATOM 0 HG3 ARG A 12 1.698 -7.420 -13.703 1.00 13.31 H new ATOM 0 HD2 ARG A 12 2.985 -8.293 -15.365 1.00 53.15 H new ATOM 0 HD3 ARG A 12 3.599 -6.725 -15.850 1.00 53.15 H new ATOM 0 HE ARG A 12 4.899 -8.629 -14.100 1.00 71.45 H new ATOM 0 HH11 ARG A 12 4.462 -5.183 -14.727 1.00 5.31 H new ATOM 0 HH12 ARG A 12 6.014 -4.738 -14.010 1.00 5.31 H new ATOM 0 HH21 ARG A 12 6.889 -8.050 -13.178 1.00 62.05 H new ATOM 0 HH22 ARG A 12 7.383 -6.354 -13.136 1.00 62.05 H new ATOM 219 N LYS A 13 -0.415 -7.874 -15.147 1.00 55.11 N ATOM 220 CA LYS A 13 -0.956 -8.943 -15.979 1.00 3.14 C ATOM 221 C LYS A 13 -2.428 -8.697 -16.292 1.00 32.43 C ATOM 222 O LYS A 13 -2.864 -8.847 -17.434 1.00 41.01 O ATOM 223 CB LYS A 13 -0.790 -10.294 -15.279 1.00 73.03 C ATOM 224 CG LYS A 13 -1.382 -10.332 -13.881 1.00 11.51 C ATOM 225 CD LYS A 13 -1.035 -11.625 -13.163 1.00 2.10 C ATOM 226 CE LYS A 13 -0.406 -11.357 -11.804 1.00 43.34 C ATOM 227 NZ LYS A 13 0.326 -12.546 -11.287 1.00 60.25 N ATOM 0 H LYS A 13 -0.048 -8.185 -14.247 1.00 55.11 H new ATOM 0 HA LYS A 13 -0.402 -8.956 -16.917 1.00 3.14 H new ATOM 0 HB2 LYS A 13 -1.261 -11.068 -15.885 1.00 73.03 H new ATOM 0 HB3 LYS A 13 0.271 -10.536 -15.222 1.00 73.03 H new ATOM 0 HG2 LYS A 13 -1.011 -9.484 -13.305 1.00 11.51 H new ATOM 0 HG3 LYS A 13 -2.465 -10.228 -13.941 1.00 11.51 H new ATOM 0 HD2 LYS A 13 -1.936 -12.225 -13.036 1.00 2.10 H new ATOM 0 HD3 LYS A 13 -0.347 -12.209 -13.775 1.00 2.10 H new ATOM 0 HE2 LYS A 13 0.280 -10.514 -11.881 1.00 43.34 H new ATOM 0 HE3 LYS A 13 -1.183 -11.072 -11.094 1.00 43.34 H new ATOM 0 HZ1 LYS A 13 0.740 -12.323 -10.359 1.00 60.25 H new ATOM 0 HZ2 LYS A 13 -0.334 -13.344 -11.189 1.00 60.25 H new ATOM 0 HZ3 LYS A 13 1.084 -12.803 -11.951 1.00 60.25 H new ATOM 241 N LEU A 14 -3.190 -8.319 -15.271 1.00 40.24 N ATOM 242 CA LEU A 14 -4.614 -8.051 -15.438 1.00 52.31 C ATOM 243 C LEU A 14 -4.838 -6.714 -16.138 1.00 35.11 C ATOM 244 O LEU A 14 -5.627 -6.617 -17.079 1.00 33.43 O ATOM 245 CB LEU A 14 -5.316 -8.052 -14.079 1.00 10.31 C ATOM 246 CG LEU A 14 -5.389 -9.400 -13.362 1.00 63.51 C ATOM 247 CD1 LEU A 14 -6.066 -9.250 -12.009 1.00 11.12 C ATOM 248 CD2 LEU A 14 -6.125 -10.421 -14.218 1.00 43.44 C ATOM 0 H LEU A 14 -2.846 -8.191 -14.319 1.00 40.24 H new ATOM 0 HA LEU A 14 -5.037 -8.841 -16.059 1.00 52.31 H new ATOM 0 HB2 LEU A 14 -4.804 -7.344 -13.428 1.00 10.31 H new ATOM 0 HB3 LEU A 14 -6.332 -7.681 -14.217 1.00 10.31 H new ATOM 0 HG LEU A 14 -4.372 -9.757 -13.199 1.00 63.51 H new ATOM 0 HD11 LEU A 14 -6.109 -10.220 -11.514 1.00 11.12 H new ATOM 0 HD12 LEU A 14 -5.498 -8.553 -11.393 1.00 11.12 H new ATOM 0 HD13 LEU A 14 -7.078 -8.869 -12.149 1.00 11.12 H new ATOM 0 HD21 LEU A 14 -6.167 -11.374 -13.691 1.00 43.44 H new ATOM 0 HD22 LEU A 14 -7.138 -10.069 -14.413 1.00 43.44 H new ATOM 0 HD23 LEU A 14 -5.598 -10.551 -15.163 1.00 43.44 H new ATOM 260 N THR A 15 -4.138 -5.684 -15.674 1.00 4.10 N ATOM 261 CA THR A 15 -4.259 -4.353 -16.255 1.00 61.14 C ATOM 262 C THR A 15 -4.129 -4.402 -17.773 1.00 75.45 C ATOM 263 O THR A 15 -4.809 -3.665 -18.489 1.00 21.51 O ATOM 264 CB THR A 15 -3.193 -3.394 -15.692 1.00 33.45 C ATOM 265 OG1 THR A 15 -1.898 -3.761 -16.178 1.00 65.41 O ATOM 266 CG2 THR A 15 -3.195 -3.418 -14.170 1.00 42.15 C ATOM 0 H THR A 15 -3.481 -5.746 -14.897 1.00 4.10 H new ATOM 0 HA THR A 15 -5.249 -3.982 -15.989 1.00 61.14 H new ATOM 0 HB THR A 15 -3.432 -2.384 -16.025 1.00 33.45 H new ATOM 0 HG1 THR A 15 -1.871 -4.727 -16.340 1.00 65.41 H new ATOM 0 HG21 THR A 15 -2.434 -2.733 -13.794 1.00 42.15 H new ATOM 0 HG22 THR A 15 -4.174 -3.110 -13.803 1.00 42.15 H new ATOM 0 HG23 THR A 15 -2.978 -4.428 -13.822 1.00 42.15 H new ATOM 274 N HIS A 16 -3.253 -5.276 -18.260 1.00 55.10 N ATOM 275 CA HIS A 16 -3.036 -5.422 -19.695 1.00 32.11 C ATOM 276 C HIS A 16 -3.999 -6.446 -20.289 1.00 11.23 C ATOM 277 O HIS A 16 -4.332 -6.386 -21.473 1.00 5.34 O ATOM 278 CB HIS A 16 -1.592 -5.841 -19.973 1.00 74.24 C ATOM 279 CG HIS A 16 -0.995 -5.172 -21.173 1.00 10.34 C ATOM 280 ND1 HIS A 16 -0.133 -5.810 -22.039 1.00 51.24 N ATOM 281 CD2 HIS A 16 -1.141 -3.913 -21.648 1.00 50.13 C ATOM 282 CE1 HIS A 16 0.227 -4.972 -22.995 1.00 74.04 C ATOM 283 NE2 HIS A 16 -0.372 -3.814 -22.781 1.00 63.04 N ATOM 0 H HIS A 16 -2.682 -5.893 -17.682 1.00 55.10 H new ATOM 0 HA HIS A 16 -3.224 -4.457 -20.166 1.00 32.11 H new ATOM 0 HB2 HIS A 16 -0.982 -5.613 -19.099 1.00 74.24 H new ATOM 0 HB3 HIS A 16 -1.556 -6.921 -20.114 1.00 74.24 H new ATOM 0 HD2 HIS A 16 -1.749 -3.132 -21.216 1.00 50.13 H new ATOM 0 HE1 HIS A 16 0.897 -5.196 -23.812 1.00 74.04 H new ATOM 0 HE2 HIS A 16 -0.278 -2.982 -23.363 1.00 63.04 H new ATOM 291 N ARG A 17 -4.443 -7.385 -19.459 1.00 44.51 N ATOM 292 CA ARG A 17 -5.365 -8.422 -19.903 1.00 35.31 C ATOM 293 C ARG A 17 -6.792 -8.105 -19.465 1.00 12.34 C ATOM 294 O ARG A 17 -7.547 -7.457 -20.191 1.00 43.33 O ATOM 295 CB ARG A 17 -4.941 -9.783 -19.348 1.00 71.30 C ATOM 296 CG ARG A 17 -3.665 -10.325 -19.972 1.00 53.52 C ATOM 297 CD ARG A 17 -3.844 -10.597 -21.458 1.00 2.34 C ATOM 298 NE ARG A 17 -3.490 -11.969 -21.809 1.00 31.51 N ATOM 299 CZ ARG A 17 -3.243 -12.370 -23.051 1.00 53.22 C ATOM 300 NH1 ARG A 17 -3.311 -11.507 -24.055 1.00 40.42 N ATOM 301 NH2 ARG A 17 -2.928 -13.636 -23.291 1.00 65.11 N ATOM 0 H ARG A 17 -4.179 -7.448 -18.476 1.00 44.51 H new ATOM 0 HA ARG A 17 -5.336 -8.456 -20.992 1.00 35.31 H new ATOM 0 HB2 ARG A 17 -4.801 -9.699 -18.270 1.00 71.30 H new ATOM 0 HB3 ARG A 17 -5.747 -10.499 -19.510 1.00 71.30 H new ATOM 0 HG2 ARG A 17 -2.855 -9.610 -19.827 1.00 53.52 H new ATOM 0 HG3 ARG A 17 -3.373 -11.245 -19.465 1.00 53.52 H new ATOM 0 HD2 ARG A 17 -4.880 -10.406 -21.739 1.00 2.34 H new ATOM 0 HD3 ARG A 17 -3.226 -9.905 -22.030 1.00 2.34 H new ATOM 0 HE ARG A 17 -3.429 -12.658 -21.059 1.00 31.51 H new ATOM 0 HH11 ARG A 17 -3.553 -10.533 -23.875 1.00 40.42 H new ATOM 0 HH12 ARG A 17 -3.121 -11.817 -25.008 1.00 40.42 H new ATOM 0 HH21 ARG A 17 -2.875 -14.303 -22.521 1.00 65.11 H new ATOM 0 HH22 ARG A 17 -2.739 -13.942 -24.245 1.00 65.11 H new ATOM 315 N LEU A 18 -7.156 -8.565 -18.273 1.00 23.41 N ATOM 316 CA LEU A 18 -8.492 -8.331 -17.737 1.00 72.22 C ATOM 317 C LEU A 18 -8.422 -7.628 -16.385 1.00 64.52 C ATOM 318 O LEU A 18 -8.622 -8.248 -15.340 1.00 62.24 O ATOM 319 CB LEU A 18 -9.246 -9.655 -17.598 1.00 55.30 C ATOM 320 CG LEU A 18 -8.544 -10.746 -16.790 1.00 3.14 C ATOM 321 CD1 LEU A 18 -9.471 -11.297 -15.718 1.00 32.13 C ATOM 322 CD2 LEU A 18 -8.062 -11.862 -17.705 1.00 42.55 C ATOM 0 H LEU A 18 -6.544 -9.103 -17.659 1.00 23.41 H new ATOM 0 HA LEU A 18 -9.028 -7.686 -18.433 1.00 72.22 H new ATOM 0 HB2 LEU A 18 -10.212 -9.453 -17.135 1.00 55.30 H new ATOM 0 HB3 LEU A 18 -9.446 -10.043 -18.597 1.00 55.30 H new ATOM 0 HG LEU A 18 -7.676 -10.305 -16.300 1.00 3.14 H new ATOM 0 HD11 LEU A 18 -8.954 -12.073 -15.153 1.00 32.13 H new ATOM 0 HD12 LEU A 18 -9.766 -10.493 -15.044 1.00 32.13 H new ATOM 0 HD13 LEU A 18 -10.359 -11.721 -16.187 1.00 32.13 H new ATOM 0 HD21 LEU A 18 -7.565 -12.630 -17.112 1.00 42.55 H new ATOM 0 HD22 LEU A 18 -8.914 -12.300 -18.225 1.00 42.55 H new ATOM 0 HD23 LEU A 18 -7.361 -11.457 -18.435 1.00 42.55 H new ATOM 334 N PHE A 19 -8.138 -6.331 -16.413 1.00 45.40 N ATOM 335 CA PHE A 19 -8.042 -5.543 -15.190 1.00 2.43 C ATOM 336 C PHE A 19 -9.269 -5.756 -14.308 1.00 40.52 C ATOM 337 O PHE A 19 -9.179 -6.352 -13.235 1.00 14.43 O ATOM 338 CB PHE A 19 -7.892 -4.057 -15.525 1.00 73.21 C ATOM 339 CG PHE A 19 -7.403 -3.229 -14.372 1.00 12.42 C ATOM 340 CD1 PHE A 19 -6.325 -3.647 -13.609 1.00 32.23 C ATOM 341 CD2 PHE A 19 -8.022 -2.031 -14.050 1.00 61.14 C ATOM 342 CE1 PHE A 19 -5.872 -2.887 -12.547 1.00 13.11 C ATOM 343 CE2 PHE A 19 -7.573 -1.266 -12.990 1.00 72.52 C ATOM 344 CZ PHE A 19 -6.498 -1.695 -12.237 1.00 21.42 C ATOM 0 H PHE A 19 -7.970 -5.803 -17.269 1.00 45.40 H new ATOM 0 HA PHE A 19 -7.160 -5.875 -14.642 1.00 2.43 H new ATOM 0 HB2 PHE A 19 -7.199 -3.949 -16.359 1.00 73.21 H new ATOM 0 HB3 PHE A 19 -8.855 -3.669 -15.858 1.00 73.21 H new ATOM 0 HD1 PHE A 19 -5.832 -4.578 -13.847 1.00 32.23 H new ATOM 0 HD2 PHE A 19 -8.865 -1.692 -14.634 1.00 61.14 H new ATOM 0 HE1 PHE A 19 -5.030 -3.224 -11.961 1.00 13.11 H new ATOM 0 HE2 PHE A 19 -8.063 -0.333 -12.751 1.00 72.52 H new ATOM 0 HZ PHE A 19 -6.147 -1.100 -11.407 1.00 21.42 H new ATOM 354 N ARG A 20 -10.414 -5.263 -14.770 1.00 31.45 N ATOM 355 CA ARG A 20 -11.659 -5.398 -14.023 1.00 52.41 C ATOM 356 C ARG A 20 -12.677 -6.221 -14.807 1.00 40.11 C ATOM 357 O ARG A 20 -13.491 -6.938 -14.225 1.00 1.12 O ATOM 358 CB ARG A 20 -12.239 -4.018 -13.705 1.00 73.32 C ATOM 359 CG ARG A 20 -12.596 -3.208 -14.941 1.00 31.13 C ATOM 360 CD ARG A 20 -12.663 -1.721 -14.631 1.00 42.34 C ATOM 361 NE ARG A 20 -13.610 -1.023 -15.497 1.00 62.53 N ATOM 362 CZ ARG A 20 -13.361 -0.724 -16.767 1.00 74.15 C ATOM 363 NH1 ARG A 20 -12.202 -1.060 -17.317 1.00 12.24 N ATOM 364 NH2 ARG A 20 -14.274 -0.088 -17.491 1.00 62.12 N ATOM 0 H ARG A 20 -10.505 -4.767 -15.657 1.00 31.45 H new ATOM 0 HA ARG A 20 -11.440 -5.917 -13.090 1.00 52.41 H new ATOM 0 HB2 ARG A 20 -13.131 -4.141 -13.091 1.00 73.32 H new ATOM 0 HB3 ARG A 20 -11.517 -3.458 -13.110 1.00 73.32 H new ATOM 0 HG2 ARG A 20 -11.855 -3.385 -15.720 1.00 31.13 H new ATOM 0 HG3 ARG A 20 -13.557 -3.543 -15.332 1.00 31.13 H new ATOM 0 HD2 ARG A 20 -12.953 -1.581 -13.590 1.00 42.34 H new ATOM 0 HD3 ARG A 20 -11.673 -1.281 -14.748 1.00 42.34 H new ATOM 0 HE ARG A 20 -14.511 -0.750 -15.105 1.00 62.53 H new ATOM 0 HH11 ARG A 20 -11.498 -1.550 -16.764 1.00 12.24 H new ATOM 0 HH12 ARG A 20 -12.014 -0.829 -18.293 1.00 12.24 H new ATOM 0 HH21 ARG A 20 -15.167 0.171 -17.072 1.00 62.12 H new ATOM 0 HH22 ARG A 20 -14.082 0.141 -18.466 1.00 62.12 H new ATOM 378 N ARG A 21 -12.625 -6.112 -16.131 1.00 0.04 N ATOM 379 CA ARG A 21 -13.543 -6.845 -16.994 1.00 52.41 C ATOM 380 C ARG A 21 -13.147 -8.315 -17.085 1.00 60.44 C ATOM 381 O ARG A 21 -13.940 -9.203 -16.771 1.00 14.41 O ATOM 382 CB ARG A 21 -13.567 -6.224 -18.392 1.00 61.12 C ATOM 383 CG ARG A 21 -12.231 -6.296 -19.113 1.00 62.03 C ATOM 384 CD ARG A 21 -12.307 -5.658 -20.491 1.00 45.34 C ATOM 385 NE ARG A 21 -12.429 -6.656 -21.551 1.00 12.52 N ATOM 386 CZ ARG A 21 -11.428 -7.433 -21.947 1.00 60.32 C ATOM 387 NH1 ARG A 21 -10.237 -7.329 -21.375 1.00 24.42 N ATOM 388 NH2 ARG A 21 -11.618 -8.318 -22.918 1.00 3.11 N ATOM 0 H ARG A 21 -11.957 -5.523 -16.629 1.00 0.04 H new ATOM 0 HA ARG A 21 -14.540 -6.782 -16.559 1.00 52.41 H new ATOM 0 HB2 ARG A 21 -14.322 -6.731 -18.993 1.00 61.12 H new ATOM 0 HB3 ARG A 21 -13.871 -5.180 -18.312 1.00 61.12 H new ATOM 0 HG2 ARG A 21 -11.468 -5.792 -18.519 1.00 62.03 H new ATOM 0 HG3 ARG A 21 -11.924 -7.337 -19.209 1.00 62.03 H new ATOM 0 HD2 ARG A 21 -13.161 -4.981 -20.530 1.00 45.34 H new ATOM 0 HD3 ARG A 21 -11.415 -5.056 -20.661 1.00 45.34 H new ATOM 0 HE ARG A 21 -13.333 -6.762 -22.012 1.00 12.52 H new ATOM 0 HH11 ARG A 21 -10.087 -6.651 -20.628 1.00 24.42 H new ATOM 0 HH12 ARG A 21 -9.470 -7.927 -21.682 1.00 24.42 H new ATOM 0 HH21 ARG A 21 -12.533 -8.401 -23.360 1.00 3.11 H new ATOM 0 HH22 ARG A 21 -10.849 -8.915 -23.222 1.00 3.11 H new TER 402 ARG A 21