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+ 169:sc= -0.0401 (180deg=-0.269) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot -165:sc= -2.53! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 82:sc= 0.47 USER MOD Single : A 8 HIS : no HD1:sc=-0.00021 X(o=-0.00021,f=-0.081) USER MOD Single : A 9 ASN : amide:sc= -0.653 K(o=-0.65,f=-1.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -32:sc= -0.0996 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 1.389 -0.824 -2.315 1.00 14.54 C ATOM 4 O LYS A 1 2.031 -1.390 -3.199 1.00 43.31 O ATOM 5 CB LYS A 1 3.498 -0.559 -0.997 1.00 64.23 C ATOM 6 CG LYS A 1 4.552 0.020 -1.925 1.00 63.32 C ATOM 7 CD LYS A 1 5.861 0.271 -1.195 1.00 70.11 C ATOM 8 CE LYS A 1 5.754 1.461 -0.254 1.00 25.24 C ATOM 9 NZ LYS A 1 6.288 2.706 -0.871 1.00 52.34 N ATOM 0 H1 LYS A 1 1.908 0.403 0.764 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.470 0.574 -0.122 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.062 -0.975 0.245 1.00 13.00 H new ATOM 0 HA LYS A 1 2.173 1.027 -1.591 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.785 -0.358 0.035 1.00 64.23 H new ATOM 0 HB3 LYS A 1 3.476 -1.642 -1.117 1.00 64.23 H new ATOM 0 HG2 LYS A 1 4.723 -0.665 -2.755 1.00 63.32 H new ATOM 0 HG3 LYS A 1 4.188 0.954 -2.353 1.00 63.32 H new ATOM 0 HD2 LYS A 1 6.140 -0.618 -0.629 1.00 70.11 H new ATOM 0 HD3 LYS A 1 6.655 0.449 -1.920 1.00 70.11 H new ATOM 0 HE2 LYS A 1 4.711 1.612 0.023 1.00 25.24 H new ATOM 0 HE3 LYS A 1 6.300 1.248 0.665 1.00 25.24 H new ATOM 0 HZ1 LYS A 1 6.197 3.494 -0.198 1.00 52.34 H new ATOM 0 HZ2 LYS A 1 7.291 2.571 -1.113 1.00 52.34 H new ATOM 0 HZ3 LYS A 1 5.750 2.924 -1.734 1.00 52.34 H new ATOM 23 N TYR A 2 0.064 -0.884 -2.232 1.00 2.40 N ATOM 24 CA TYR A 2 -0.728 -1.637 -3.196 1.00 74.23 C ATOM 25 C TYR A 2 -1.717 -0.727 -3.918 1.00 72.15 C ATOM 26 O TYR A 2 -2.861 -1.108 -4.166 1.00 22.14 O ATOM 27 CB TYR A 2 -1.479 -2.771 -2.496 1.00 13.22 C ATOM 28 CG TYR A 2 -1.631 -4.012 -3.345 1.00 60.35 C ATOM 29 CD1 TYR A 2 -1.900 -3.919 -4.705 1.00 62.03 C ATOM 30 CD2 TYR A 2 -1.504 -5.279 -2.788 1.00 54.11 C ATOM 31 CE1 TYR A 2 -2.040 -5.051 -5.485 1.00 40.30 C ATOM 32 CE2 TYR A 2 -1.641 -6.416 -3.561 1.00 35.15 C ATOM 33 CZ TYR A 2 -1.910 -6.297 -4.908 1.00 43.22 C ATOM 34 OH TYR A 2 -2.047 -7.427 -5.682 1.00 11.52 O ATOM 0 H TYR A 2 -0.483 -0.420 -1.507 1.00 2.40 H new ATOM 0 HA TYR A 2 -0.047 -2.062 -3.934 1.00 74.23 H new ATOM 0 HB2 TYR A 2 -0.952 -3.032 -1.578 1.00 13.22 H new ATOM 0 HB3 TYR A 2 -2.468 -2.416 -2.206 1.00 13.22 H new ATOM 0 HD1 TYR A 2 -2.001 -2.945 -5.160 1.00 62.03 H new ATOM 0 HD2 TYR A 2 -1.295 -5.376 -1.733 1.00 54.11 H new ATOM 0 HE1 TYR A 2 -2.250 -4.961 -6.541 1.00 40.30 H new ATOM 0 HE2 TYR A 2 -1.538 -7.393 -3.112 1.00 35.15 H new ATOM 0 HH TYR A 2 -2.165 -8.208 -5.102 1.00 11.52 H new ATOM 44 N GLU A 3 -1.266 0.478 -4.254 1.00 73.54 N ATOM 45 CA GLU A 3 -2.111 1.443 -4.948 1.00 70.52 C ATOM 46 C GLU A 3 -1.499 1.837 -6.289 1.00 65.31 C ATOM 47 O GLU A 3 -2.176 1.833 -7.318 1.00 25.43 O ATOM 48 CB GLU A 3 -2.317 2.688 -4.083 1.00 72.14 C ATOM 49 CG GLU A 3 -1.028 3.249 -3.507 1.00 71.10 C ATOM 50 CD GLU A 3 -1.273 4.346 -2.490 1.00 1.24 C ATOM 51 OE1 GLU A 3 -2.446 4.562 -2.119 1.00 63.04 O ATOM 52 OE2 GLU A 3 -0.291 4.989 -2.063 1.00 44.14 O ATOM 0 H GLU A 3 -0.321 0.809 -4.057 1.00 73.54 H new ATOM 0 HA GLU A 3 -3.077 0.974 -5.134 1.00 70.52 H new ATOM 0 HB2 GLU A 3 -2.804 3.459 -4.681 1.00 72.14 H new ATOM 0 HB3 GLU A 3 -2.995 2.444 -3.265 1.00 72.14 H new ATOM 0 HG2 GLU A 3 -0.463 2.443 -3.038 1.00 71.10 H new ATOM 0 HG3 GLU A 3 -0.412 3.640 -4.317 1.00 71.10 H new ATOM 59 N ILE A 4 -0.214 2.177 -6.269 1.00 13.11 N ATOM 60 CA ILE A 4 0.490 2.573 -7.482 1.00 54.42 C ATOM 61 C ILE A 4 1.730 1.715 -7.703 1.00 62.34 C ATOM 62 O ILE A 4 2.335 1.742 -8.776 1.00 24.24 O ATOM 63 CB ILE A 4 0.907 4.055 -7.433 1.00 12.13 C ATOM 64 CG1 ILE A 4 1.277 4.550 -8.832 1.00 55.53 C ATOM 65 CG2 ILE A 4 2.071 4.246 -6.473 1.00 25.54 C ATOM 66 CD1 ILE A 4 1.703 6.001 -8.867 1.00 14.53 C ATOM 0 H ILE A 4 0.360 2.186 -5.426 1.00 13.11 H new ATOM 0 HA ILE A 4 -0.203 2.426 -8.311 1.00 54.42 H new ATOM 0 HB ILE A 4 0.063 4.643 -7.072 1.00 12.13 H new ATOM 0 HG12 ILE A 4 2.085 3.933 -9.225 1.00 55.53 H new ATOM 0 HG13 ILE A 4 0.422 4.415 -9.494 1.00 55.53 H new ATOM 0 HG21 ILE A 4 2.354 5.298 -6.449 1.00 25.54 H new ATOM 0 HG22 ILE A 4 1.774 3.927 -5.474 1.00 25.54 H new ATOM 0 HG23 ILE A 4 2.920 3.649 -6.807 1.00 25.54 H new ATOM 0 HD11 ILE A 4 1.950 6.283 -9.890 1.00 14.53 H new ATOM 0 HD12 ILE A 4 0.888 6.628 -8.505 1.00 14.53 H new ATOM 0 HD13 ILE A 4 2.578 6.139 -8.231 1.00 14.53 H new ATOM 78 N THR A 5 2.104 0.950 -6.682 1.00 10.21 N ATOM 79 CA THR A 5 3.272 0.082 -6.764 1.00 11.30 C ATOM 80 C THR A 5 2.877 -1.334 -7.166 1.00 21.10 C ATOM 81 O THR A 5 3.102 -1.754 -8.302 1.00 35.34 O ATOM 82 CB THR A 5 4.029 0.031 -5.424 1.00 2.24 C ATOM 83 OG1 THR A 5 4.687 1.281 -5.184 1.00 75.44 O ATOM 84 CG2 THR A 5 5.053 -1.094 -5.423 1.00 35.41 C ATOM 0 H THR A 5 1.614 0.914 -5.788 1.00 10.21 H new ATOM 0 HA THR A 5 3.927 0.504 -7.527 1.00 11.30 H new ATOM 0 HB THR A 5 3.305 -0.157 -4.631 1.00 2.24 H new ATOM 0 HG1 THR A 5 5.164 1.241 -4.329 1.00 75.44 H new ATOM 0 HG21 THR A 5 5.575 -1.110 -4.466 1.00 35.41 H new ATOM 0 HG22 THR A 5 4.547 -2.047 -5.576 1.00 35.41 H new ATOM 0 HG23 THR A 5 5.772 -0.932 -6.226 1.00 35.41 H new ATOM 92 N THR A 6 2.287 -2.068 -6.228 1.00 14.13 N ATOM 93 CA THR A 6 1.861 -3.438 -6.484 1.00 53.11 C ATOM 94 C THR A 6 0.652 -3.473 -7.412 1.00 33.30 C ATOM 95 O THR A 6 0.405 -4.473 -8.087 1.00 33.23 O ATOM 96 CB THR A 6 1.511 -4.172 -5.176 1.00 10.33 C ATOM 97 OG1 THR A 6 2.614 -4.103 -4.265 1.00 41.53 O ATOM 98 CG2 THR A 6 1.162 -5.627 -5.448 1.00 63.21 C ATOM 0 H THR A 6 2.093 -1.736 -5.283 1.00 14.13 H new ATOM 0 HA THR A 6 2.699 -3.945 -6.963 1.00 53.11 H new ATOM 0 HB THR A 6 0.643 -3.684 -4.733 1.00 10.33 H new ATOM 0 HG1 THR A 6 2.598 -3.243 -3.796 1.00 41.53 H new ATOM 0 HG21 THR A 6 0.919 -6.124 -4.509 1.00 63.21 H new ATOM 0 HG22 THR A 6 0.304 -5.676 -6.118 1.00 63.21 H new ATOM 0 HG23 THR A 6 2.013 -6.125 -5.912 1.00 63.21 H new ATOM 106 N ILE A 7 -0.098 -2.377 -7.441 1.00 41.45 N ATOM 107 CA ILE A 7 -1.280 -2.283 -8.289 1.00 12.43 C ATOM 108 C ILE A 7 -0.905 -2.345 -9.765 1.00 43.04 C ATOM 109 O ILE A 7 -1.694 -2.789 -10.600 1.00 31.34 O ATOM 110 CB ILE A 7 -2.061 -0.982 -8.024 1.00 2.34 C ATOM 111 CG1 ILE A 7 -3.343 -1.281 -7.245 1.00 14.44 C ATOM 112 CG2 ILE A 7 -2.382 -0.280 -9.335 1.00 33.42 C ATOM 113 CD1 ILE A 7 -4.333 -2.129 -8.013 1.00 10.55 C ATOM 0 H ILE A 7 0.092 -1.542 -6.887 1.00 41.45 H new ATOM 0 HA ILE A 7 -1.913 -3.135 -8.042 1.00 12.43 H new ATOM 0 HB ILE A 7 -1.439 -0.319 -7.423 1.00 2.34 H new ATOM 0 HG12 ILE A 7 -3.084 -1.790 -6.317 1.00 14.44 H new ATOM 0 HG13 ILE A 7 -3.819 -0.340 -6.970 1.00 14.44 H new ATOM 0 HG21 ILE A 7 -2.934 0.637 -9.131 1.00 33.42 H new ATOM 0 HG22 ILE A 7 -1.455 -0.038 -9.854 1.00 33.42 H new ATOM 0 HG23 ILE A 7 -2.987 -0.936 -9.960 1.00 33.42 H new ATOM 0 HD11 ILE A 7 -5.217 -2.301 -7.400 1.00 10.55 H new ATOM 0 HD12 ILE A 7 -4.621 -1.612 -8.929 1.00 10.55 H new ATOM 0 HD13 ILE A 7 -3.875 -3.085 -8.265 1.00 10.55 H new ATOM 125 N HIS A 8 0.307 -1.898 -10.082 1.00 34.33 N ATOM 126 CA HIS A 8 0.789 -1.905 -11.458 1.00 73.54 C ATOM 127 C HIS A 8 1.961 -2.869 -11.618 1.00 41.44 C ATOM 128 O HIS A 8 2.538 -2.985 -12.699 1.00 34.41 O ATOM 129 CB HIS A 8 1.209 -0.498 -11.881 1.00 53.53 C ATOM 130 CG HIS A 8 0.352 0.083 -12.964 1.00 43.13 C ATOM 131 ND1 HIS A 8 -1.024 0.120 -12.896 1.00 54.44 N ATOM 132 CD2 HIS A 8 0.685 0.653 -14.146 1.00 11.41 C ATOM 133 CE1 HIS A 8 -1.502 0.687 -13.990 1.00 63.23 C ATOM 134 NE2 HIS A 8 -0.485 1.020 -14.765 1.00 21.13 N ATOM 0 H HIS A 8 0.973 -1.527 -9.404 1.00 34.33 H new ATOM 0 HA HIS A 8 -0.025 -2.241 -12.100 1.00 73.54 H new ATOM 0 HB2 HIS A 8 1.176 0.159 -11.012 1.00 53.53 H new ATOM 0 HB3 HIS A 8 2.244 -0.524 -12.222 1.00 53.53 H new ATOM 0 HD2 HIS A 8 1.684 0.793 -14.531 1.00 11.41 H new ATOM 0 HE1 HIS A 8 -2.546 0.850 -14.213 1.00 63.23 H new ATOM 0 HE2 HIS A 8 -0.557 1.475 -15.675 1.00 21.13 H new ATOM 142 N ASN A 9 2.309 -3.555 -10.535 1.00 34.51 N ATOM 143 CA ASN A 9 3.413 -4.507 -10.555 1.00 63.41 C ATOM 144 C ASN A 9 2.897 -5.941 -10.483 1.00 63.32 C ATOM 145 O ASN A 9 3.454 -6.845 -11.107 1.00 63.43 O ATOM 146 CB ASN A 9 4.368 -4.238 -9.390 1.00 14.21 C ATOM 147 CG ASN A 9 5.049 -5.500 -8.897 1.00 44.42 C ATOM 148 OD1 ASN A 9 5.553 -6.296 -9.689 1.00 45.24 O ATOM 149 ND2 ASN A 9 5.068 -5.687 -7.583 1.00 34.43 N ATOM 0 H ASN A 9 1.842 -3.469 -9.632 1.00 34.51 H new ATOM 0 HA ASN A 9 3.951 -4.380 -11.494 1.00 63.41 H new ATOM 0 HB2 ASN A 9 5.125 -3.519 -9.703 1.00 14.21 H new ATOM 0 HB3 ASN A 9 3.815 -3.782 -8.569 1.00 14.21 H new ATOM 0 HD21 ASN A 9 5.513 -6.517 -7.192 1.00 34.43 H new ATOM 0 HD22 ASN A 9 4.637 -5.000 -6.964 1.00 34.43 H new ATOM 156 N LEU A 10 1.830 -6.142 -9.719 1.00 33.14 N ATOM 157 CA LEU A 10 1.237 -7.466 -9.565 1.00 32.20 C ATOM 158 C LEU A 10 -0.084 -7.562 -10.321 1.00 72.55 C ATOM 159 O LEU A 10 -0.719 -8.617 -10.352 1.00 21.01 O ATOM 160 CB LEU A 10 1.013 -7.778 -8.084 1.00 45.11 C ATOM 161 CG LEU A 10 0.206 -9.040 -7.778 1.00 42.02 C ATOM 162 CD1 LEU A 10 0.796 -10.240 -8.503 1.00 41.30 C ATOM 163 CD2 LEU A 10 0.158 -9.292 -6.278 1.00 51.42 C ATOM 0 H LEU A 10 1.357 -5.405 -9.196 1.00 33.14 H new ATOM 0 HA LEU A 10 1.929 -8.197 -9.983 1.00 32.20 H new ATOM 0 HB2 LEU A 10 1.986 -7.867 -7.601 1.00 45.11 H new ATOM 0 HB3 LEU A 10 0.507 -6.928 -7.627 1.00 45.11 H new ATOM 0 HG LEU A 10 -0.813 -8.891 -8.134 1.00 42.02 H new ATOM 0 HD11 LEU A 10 0.209 -11.129 -8.273 1.00 41.30 H new ATOM 0 HD12 LEU A 10 0.778 -10.061 -9.578 1.00 41.30 H new ATOM 0 HD13 LEU A 10 1.825 -10.391 -8.178 1.00 41.30 H new ATOM 0 HD21 LEU A 10 -0.420 -10.194 -6.079 1.00 51.42 H new ATOM 0 HD22 LEU A 10 1.172 -9.420 -5.898 1.00 51.42 H new ATOM 0 HD23 LEU A 10 -0.312 -8.443 -5.781 1.00 51.42 H new ATOM 175 N PHE A 11 -0.492 -6.455 -10.933 1.00 61.31 N ATOM 176 CA PHE A 11 -1.737 -6.415 -11.691 1.00 41.02 C ATOM 177 C PHE A 11 -1.476 -6.035 -13.146 1.00 22.21 C ATOM 178 O PHE A 11 -2.386 -6.046 -13.974 1.00 74.14 O ATOM 179 CB PHE A 11 -2.712 -5.419 -11.059 1.00 45.13 C ATOM 180 CG PHE A 11 -4.073 -5.996 -10.797 1.00 71.45 C ATOM 181 CD1 PHE A 11 -4.312 -6.753 -9.662 1.00 33.32 C ATOM 182 CD2 PHE A 11 -5.114 -5.782 -11.687 1.00 2.14 C ATOM 183 CE1 PHE A 11 -5.564 -7.286 -9.419 1.00 71.40 C ATOM 184 CE2 PHE A 11 -6.368 -6.312 -11.449 1.00 20.22 C ATOM 185 CZ PHE A 11 -6.593 -7.065 -10.313 1.00 15.41 C ATOM 0 H PHE A 11 0.022 -5.574 -10.919 1.00 61.31 H new ATOM 0 HA PHE A 11 -2.180 -7.411 -11.668 1.00 41.02 H new ATOM 0 HB2 PHE A 11 -2.292 -5.058 -10.120 1.00 45.13 H new ATOM 0 HB3 PHE A 11 -2.813 -4.555 -11.716 1.00 45.13 H new ATOM 0 HD1 PHE A 11 -3.511 -6.929 -8.959 1.00 33.32 H new ATOM 0 HD2 PHE A 11 -4.943 -5.194 -12.577 1.00 2.14 H new ATOM 0 HE1 PHE A 11 -5.737 -7.875 -8.530 1.00 71.40 H new ATOM 0 HE2 PHE A 11 -7.171 -6.138 -12.150 1.00 20.22 H new ATOM 0 HZ PHE A 11 -7.572 -7.480 -10.124 1.00 15.41 H new ATOM 195 N ARG A 12 -0.226 -5.699 -13.448 1.00 71.32 N ATOM 196 CA ARG A 12 0.155 -5.314 -14.802 1.00 24.33 C ATOM 197 C ARG A 12 -0.367 -6.322 -15.821 1.00 65.42 C ATOM 198 O ARG A 12 -0.756 -5.956 -16.930 1.00 53.30 O ATOM 199 CB ARG A 12 1.677 -5.201 -14.913 1.00 30.51 C ATOM 200 CG ARG A 12 2.424 -6.329 -14.219 1.00 13.33 C ATOM 201 CD ARG A 12 3.851 -6.449 -14.729 1.00 1.40 C ATOM 202 NE ARG A 12 4.747 -5.495 -14.079 1.00 74.31 N ATOM 203 CZ ARG A 12 6.052 -5.433 -14.318 1.00 12.50 C ATOM 204 NH1 ARG A 12 6.611 -6.263 -15.187 1.00 74.04 N ATOM 205 NH2 ARG A 12 6.801 -4.537 -13.687 1.00 33.21 N ATOM 0 H ARG A 12 0.540 -5.686 -12.774 1.00 71.32 H new ATOM 0 HA ARG A 12 -0.291 -4.343 -15.016 1.00 24.33 H new ATOM 0 HB2 ARG A 12 1.956 -5.186 -15.967 1.00 30.51 H new ATOM 0 HB3 ARG A 12 1.994 -4.250 -14.486 1.00 30.51 H new ATOM 0 HG2 ARG A 12 2.435 -6.152 -13.144 1.00 13.33 H new ATOM 0 HG3 ARG A 12 1.898 -7.270 -14.382 1.00 13.33 H new ATOM 0 HD2 ARG A 12 4.214 -7.462 -14.556 1.00 1.40 H new ATOM 0 HD3 ARG A 12 3.866 -6.284 -15.806 1.00 1.40 H new ATOM 0 HE ARG A 12 4.349 -4.841 -13.405 1.00 74.31 H new ATOM 0 HH11 ARG A 12 6.039 -6.952 -15.675 1.00 74.04 H new ATOM 0 HH12 ARG A 12 7.614 -6.213 -15.368 1.00 74.04 H new ATOM 0 HH21 ARG A 12 6.374 -3.896 -13.018 1.00 33.21 H new ATOM 0 HH22 ARG A 12 7.803 -4.490 -13.871 1.00 33.21 H new ATOM 219 N LYS A 13 -0.371 -7.595 -15.439 1.00 3.24 N ATOM 220 CA LYS A 13 -0.845 -8.657 -16.318 1.00 21.14 C ATOM 221 C LYS A 13 -2.326 -8.480 -16.635 1.00 13.00 C ATOM 222 O LYS A 13 -2.753 -8.660 -17.776 1.00 50.14 O ATOM 223 CB LYS A 13 -0.611 -10.024 -15.671 1.00 62.55 C ATOM 224 CG LYS A 13 -1.238 -10.162 -14.295 1.00 22.11 C ATOM 225 CD LYS A 13 -0.867 -11.484 -13.643 1.00 10.51 C ATOM 226 CE LYS A 13 -0.697 -11.335 -12.139 1.00 13.43 C ATOM 227 NZ LYS A 13 -1.404 -12.411 -11.391 1.00 74.24 N ATOM 0 H LYS A 13 -0.051 -7.916 -14.525 1.00 3.24 H new ATOM 0 HA LYS A 13 -0.283 -8.602 -17.250 1.00 21.14 H new ATOM 0 HB2 LYS A 13 -1.013 -10.799 -16.324 1.00 62.55 H new ATOM 0 HB3 LYS A 13 0.462 -10.200 -15.591 1.00 62.55 H new ATOM 0 HG2 LYS A 13 -0.911 -9.338 -13.661 1.00 22.11 H new ATOM 0 HG3 LYS A 13 -2.322 -10.088 -14.379 1.00 22.11 H new ATOM 0 HD2 LYS A 13 -1.640 -12.223 -13.851 1.00 10.51 H new ATOM 0 HD3 LYS A 13 0.059 -11.859 -14.080 1.00 10.51 H new ATOM 0 HE2 LYS A 13 0.364 -11.356 -11.890 1.00 13.43 H new ATOM 0 HE3 LYS A 13 -1.079 -10.364 -11.825 1.00 13.43 H new ATOM 0 HZ1 LYS A 13 -1.264 -12.274 -10.370 1.00 74.24 H new ATOM 0 HZ2 LYS A 13 -2.420 -12.375 -11.609 1.00 74.24 H new ATOM 0 HZ3 LYS A 13 -1.022 -13.337 -11.671 1.00 74.24 H new ATOM 241 N LEU A 14 -3.106 -8.125 -15.619 1.00 62.35 N ATOM 242 CA LEU A 14 -4.540 -7.922 -15.791 1.00 12.03 C ATOM 243 C LEU A 14 -4.825 -6.573 -16.443 1.00 61.04 C ATOM 244 O LEU A 14 -5.596 -6.483 -17.399 1.00 75.41 O ATOM 245 CB LEU A 14 -5.252 -8.008 -14.440 1.00 33.14 C ATOM 246 CG LEU A 14 -5.187 -9.362 -13.732 1.00 12.13 C ATOM 247 CD1 LEU A 14 -6.048 -9.350 -12.478 1.00 24.52 C ATOM 248 CD2 LEU A 14 -5.625 -10.476 -14.671 1.00 23.42 C ATOM 0 H LEU A 14 -2.769 -7.972 -14.668 1.00 62.35 H new ATOM 0 HA LEU A 14 -4.917 -8.708 -16.445 1.00 12.03 H new ATOM 0 HB2 LEU A 14 -4.826 -7.254 -13.779 1.00 33.14 H new ATOM 0 HB3 LEU A 14 -6.300 -7.747 -14.587 1.00 33.14 H new ATOM 0 HG LEU A 14 -4.154 -9.548 -13.437 1.00 12.13 H new ATOM 0 HD11 LEU A 14 -5.990 -10.322 -11.987 1.00 24.52 H new ATOM 0 HD12 LEU A 14 -5.689 -8.578 -11.798 1.00 24.52 H new ATOM 0 HD13 LEU A 14 -7.083 -9.142 -12.749 1.00 24.52 H new ATOM 0 HD21 LEU A 14 -5.572 -11.432 -14.151 1.00 23.42 H new ATOM 0 HD22 LEU A 14 -6.650 -10.296 -14.996 1.00 23.42 H new ATOM 0 HD23 LEU A 14 -4.967 -10.499 -15.540 1.00 23.42 H new ATOM 260 N THR A 15 -4.195 -5.524 -15.922 1.00 71.54 N ATOM 261 CA THR A 15 -4.379 -4.180 -16.454 1.00 75.34 C ATOM 262 C THR A 15 -4.181 -4.155 -17.966 1.00 22.14 C ATOM 263 O THR A 15 -4.873 -3.430 -18.681 1.00 32.20 O ATOM 264 CB THR A 15 -3.406 -3.180 -15.803 1.00 41.13 C ATOM 265 OG1 THR A 15 -2.070 -3.433 -16.253 1.00 52.54 O ATOM 266 CG2 THR A 15 -3.463 -3.279 -14.286 1.00 45.03 C ATOM 0 H THR A 15 -3.553 -5.580 -15.132 1.00 71.54 H new ATOM 0 HA THR A 15 -5.402 -3.885 -16.220 1.00 75.34 H new ATOM 0 HB THR A 15 -3.703 -2.173 -16.097 1.00 41.13 H new ATOM 0 HG1 THR A 15 -1.957 -4.392 -16.420 1.00 52.54 H new ATOM 0 HG21 THR A 15 -2.767 -2.563 -13.848 1.00 45.03 H new ATOM 0 HG22 THR A 15 -4.474 -3.057 -13.945 1.00 45.03 H new ATOM 0 HG23 THR A 15 -3.189 -4.287 -13.977 1.00 45.03 H new ATOM 274 N HIS A 16 -3.231 -4.951 -18.446 1.00 72.44 N ATOM 275 CA HIS A 16 -2.942 -5.021 -19.874 1.00 74.04 C ATOM 276 C HIS A 16 -3.849 -6.036 -20.563 1.00 74.32 C ATOM 277 O HIS A 16 -4.132 -5.922 -21.756 1.00 64.10 O ATOM 278 CB HIS A 16 -1.477 -5.392 -20.102 1.00 43.14 C ATOM 279 CG HIS A 16 -0.994 -5.100 -21.490 1.00 21.32 C ATOM 280 ND1 HIS A 16 -0.746 -6.085 -22.423 1.00 0.12 N ATOM 281 CD2 HIS A 16 -0.715 -3.926 -22.102 1.00 1.44 C ATOM 282 CE1 HIS A 16 -0.334 -5.529 -23.548 1.00 3.41 C ATOM 283 NE2 HIS A 16 -0.307 -4.219 -23.379 1.00 45.24 N ATOM 0 H HIS A 16 -2.648 -5.556 -17.867 1.00 72.44 H new ATOM 0 HA HIS A 16 -3.132 -4.038 -20.306 1.00 74.04 H new ATOM 0 HB2 HIS A 16 -0.858 -4.848 -19.389 1.00 43.14 H new ATOM 0 HB3 HIS A 16 -1.343 -6.454 -19.895 1.00 43.14 H new ATOM 0 HD2 HIS A 16 -0.798 -2.941 -21.666 1.00 1.44 H new ATOM 0 HE1 HIS A 16 -0.065 -6.055 -24.452 1.00 3.41 H new ATOM 0 HE2 HIS A 16 -0.028 -3.536 -24.083 1.00 45.24 H new ATOM 291 N ARG A 17 -4.302 -7.029 -19.804 1.00 62.12 N ATOM 292 CA ARG A 17 -5.175 -8.065 -20.342 1.00 62.32 C ATOM 293 C ARG A 17 -6.627 -7.812 -19.947 1.00 23.32 C ATOM 294 O ARG A 17 -7.370 -7.143 -20.666 1.00 43.01 O ATOM 295 CB ARG A 17 -4.733 -9.443 -19.846 1.00 24.12 C ATOM 296 CG ARG A 17 -3.410 -9.907 -20.434 1.00 10.31 C ATOM 297 CD ARG A 17 -2.841 -11.087 -19.663 1.00 22.41 C ATOM 298 NE ARG A 17 -2.667 -12.263 -20.512 1.00 34.13 N ATOM 299 CZ ARG A 17 -2.110 -13.395 -20.095 1.00 15.22 C ATOM 300 NH1 ARG A 17 -1.676 -13.503 -18.847 1.00 23.20 N ATOM 301 NH2 ARG A 17 -1.988 -14.421 -20.927 1.00 30.22 N ATOM 0 H ARG A 17 -4.079 -7.138 -18.815 1.00 62.12 H new ATOM 0 HA ARG A 17 -5.102 -8.037 -21.429 1.00 62.32 H new ATOM 0 HB2 ARG A 17 -4.649 -9.419 -18.759 1.00 24.12 H new ATOM 0 HB3 ARG A 17 -5.505 -10.173 -20.090 1.00 24.12 H new ATOM 0 HG2 ARG A 17 -3.553 -10.188 -21.477 1.00 10.31 H new ATOM 0 HG3 ARG A 17 -2.696 -9.084 -20.420 1.00 10.31 H new ATOM 0 HD2 ARG A 17 -1.881 -10.808 -19.229 1.00 22.41 H new ATOM 0 HD3 ARG A 17 -3.505 -11.333 -18.835 1.00 22.41 H new ATOM 0 HE ARG A 17 -2.991 -12.212 -21.478 1.00 34.13 H new ATOM 0 HH11 ARG A 17 -1.769 -12.716 -18.205 1.00 23.20 H new ATOM 0 HH12 ARG A 17 -1.249 -14.373 -18.529 1.00 23.20 H new ATOM 0 HH21 ARG A 17 -2.322 -14.341 -21.888 1.00 30.22 H new ATOM 0 HH22 ARG A 17 -1.560 -15.290 -20.606 1.00 30.22 H new ATOM 315 N LEU A 18 -7.025 -8.352 -18.800 1.00 44.20 N ATOM 316 CA LEU A 18 -8.388 -8.185 -18.308 1.00 70.25 C ATOM 317 C LEU A 18 -8.393 -7.555 -16.919 1.00 61.23 C ATOM 318 O LEU A 18 -8.609 -8.237 -15.918 1.00 35.55 O ATOM 319 CB LEU A 18 -9.106 -9.535 -18.271 1.00 73.32 C ATOM 320 CG LEU A 18 -8.406 -10.647 -17.489 1.00 1.22 C ATOM 321 CD1 LEU A 18 -9.388 -11.349 -16.565 1.00 31.45 C ATOM 322 CD2 LEU A 18 -7.760 -11.643 -18.440 1.00 62.24 C ATOM 0 H LEU A 18 -6.423 -8.909 -18.194 1.00 44.20 H new ATOM 0 HA LEU A 18 -8.915 -7.518 -18.990 1.00 70.25 H new ATOM 0 HB2 LEU A 18 -10.097 -9.385 -17.842 1.00 73.32 H new ATOM 0 HB3 LEU A 18 -9.251 -9.875 -19.296 1.00 73.32 H new ATOM 0 HG LEU A 18 -7.622 -10.198 -16.879 1.00 1.22 H new ATOM 0 HD11 LEU A 18 -8.872 -12.137 -16.017 1.00 31.45 H new ATOM 0 HD12 LEU A 18 -9.803 -10.629 -15.860 1.00 31.45 H new ATOM 0 HD13 LEU A 18 -10.194 -11.785 -17.155 1.00 31.45 H new ATOM 0 HD21 LEU A 18 -7.267 -12.427 -17.866 1.00 62.24 H new ATOM 0 HD22 LEU A 18 -8.525 -12.087 -19.077 1.00 62.24 H new ATOM 0 HD23 LEU A 18 -7.025 -11.130 -19.060 1.00 62.24 H new ATOM 334 N PHE A 19 -8.155 -6.249 -16.867 1.00 3.12 N ATOM 335 CA PHE A 19 -8.133 -5.526 -15.601 1.00 22.15 C ATOM 336 C PHE A 19 -9.371 -5.848 -14.769 1.00 54.53 C ATOM 337 O PHE A 19 -9.281 -6.498 -13.728 1.00 14.22 O ATOM 338 CB PHE A 19 -8.050 -4.019 -15.851 1.00 2.23 C ATOM 339 CG PHE A 19 -7.644 -3.231 -14.638 1.00 34.33 C ATOM 340 CD1 PHE A 19 -6.590 -3.652 -13.843 1.00 15.23 C ATOM 341 CD2 PHE A 19 -8.318 -2.071 -14.292 1.00 42.32 C ATOM 342 CE1 PHE A 19 -6.215 -2.929 -12.726 1.00 24.21 C ATOM 343 CE2 PHE A 19 -7.946 -1.344 -13.177 1.00 13.20 C ATOM 344 CZ PHE A 19 -6.894 -1.774 -12.392 1.00 72.22 C ATOM 0 H PHE A 19 -7.975 -5.670 -17.687 1.00 3.12 H new ATOM 0 HA PHE A 19 -7.251 -5.844 -15.045 1.00 22.15 H new ATOM 0 HB2 PHE A 19 -7.336 -3.831 -16.652 1.00 2.23 H new ATOM 0 HB3 PHE A 19 -9.020 -3.662 -16.198 1.00 2.23 H new ATOM 0 HD1 PHE A 19 -6.056 -4.555 -14.099 1.00 15.23 H new ATOM 0 HD2 PHE A 19 -9.143 -1.731 -14.900 1.00 42.32 H new ATOM 0 HE1 PHE A 19 -5.391 -3.267 -12.115 1.00 24.21 H new ATOM 0 HE2 PHE A 19 -8.478 -0.440 -12.920 1.00 13.20 H new ATOM 0 HZ PHE A 19 -6.603 -1.208 -11.519 1.00 72.22 H new ATOM 354 N ARG A 20 -10.527 -5.387 -15.237 1.00 43.52 N ATOM 355 CA ARG A 20 -11.783 -5.623 -14.537 1.00 54.10 C ATOM 356 C ARG A 20 -12.595 -6.714 -15.230 1.00 2.14 C ATOM 357 O ARG A 20 -13.366 -7.429 -14.589 1.00 50.33 O ATOM 358 CB ARG A 20 -12.602 -4.332 -14.464 1.00 62.42 C ATOM 359 CG ARG A 20 -11.829 -3.153 -13.897 1.00 53.40 C ATOM 360 CD ARG A 20 -11.372 -3.420 -12.472 1.00 10.45 C ATOM 361 NE ARG A 20 -11.199 -2.184 -11.712 1.00 30.42 N ATOM 362 CZ ARG A 20 -11.157 -2.138 -10.385 1.00 10.51 C ATOM 363 NH1 ARG A 20 -11.274 -3.251 -9.675 1.00 35.01 N ATOM 364 NH2 ARG A 20 -10.997 -0.975 -9.766 1.00 3.13 N ATOM 0 H ARG A 20 -10.619 -4.848 -16.098 1.00 43.52 H new ATOM 0 HA ARG A 20 -11.549 -5.955 -13.525 1.00 54.10 H new ATOM 0 HB2 ARG A 20 -12.954 -4.078 -15.464 1.00 62.42 H new ATOM 0 HB3 ARG A 20 -13.485 -4.506 -13.850 1.00 62.42 H new ATOM 0 HG2 ARG A 20 -10.962 -2.948 -14.526 1.00 53.40 H new ATOM 0 HG3 ARG A 20 -12.456 -2.262 -13.918 1.00 53.40 H new ATOM 0 HD2 ARG A 20 -12.102 -4.055 -11.970 1.00 10.45 H new ATOM 0 HD3 ARG A 20 -10.431 -3.969 -12.490 1.00 10.45 H new ATOM 0 HE ARG A 20 -11.105 -1.309 -12.228 1.00 30.42 H new ATOM 0 HH11 ARG A 20 -11.397 -4.147 -10.147 1.00 35.01 H new ATOM 0 HH12 ARG A 20 -11.241 -3.212 -8.656 1.00 35.01 H new ATOM 0 HH21 ARG A 20 -10.906 -0.116 -10.309 1.00 3.13 H new ATOM 0 HH22 ARG A 20 -10.965 -0.940 -8.747 1.00 3.13 H new ATOM 378 N ARG A 21 -12.416 -6.835 -16.541 1.00 25.32 N ATOM 379 CA ARG A 21 -13.132 -7.838 -17.320 1.00 40.54 C ATOM 380 C ARG A 21 -12.948 -9.228 -16.719 1.00 43.21 C ATOM 381 O ARG A 21 -13.306 -10.233 -17.333 1.00 52.22 O ATOM 382 CB ARG A 21 -12.646 -7.829 -18.771 1.00 74.10 C ATOM 383 CG ARG A 21 -12.932 -6.527 -19.501 1.00 71.14 C ATOM 384 CD ARG A 21 -11.805 -6.165 -20.456 1.00 73.23 C ATOM 385 NE ARG A 21 -11.993 -6.763 -21.776 1.00 2.24 N ATOM 386 CZ ARG A 21 -11.307 -6.396 -22.853 1.00 21.44 C ATOM 387 NH1 ARG A 21 -10.393 -5.440 -22.767 1.00 2.12 N ATOM 388 NH2 ARG A 21 -11.534 -6.988 -24.019 1.00 15.35 N ATOM 0 H ARG A 21 -11.782 -6.251 -17.086 1.00 25.32 H new ATOM 0 HA ARG A 21 -14.193 -7.590 -17.297 1.00 40.54 H new ATOM 0 HB2 ARG A 21 -11.572 -8.016 -18.787 1.00 74.10 H new ATOM 0 HB3 ARG A 21 -13.121 -8.649 -19.309 1.00 74.10 H new ATOM 0 HG2 ARG A 21 -13.866 -6.617 -20.056 1.00 71.14 H new ATOM 0 HG3 ARG A 21 -13.068 -5.724 -18.776 1.00 71.14 H new ATOM 0 HD2 ARG A 21 -11.747 -5.081 -20.554 1.00 73.23 H new ATOM 0 HD3 ARG A 21 -10.855 -6.499 -20.039 1.00 73.23 H new ATOM 0 HE ARG A 21 -12.689 -7.502 -21.876 1.00 2.24 H new ATOM 0 HH11 ARG A 21 -10.215 -4.984 -21.872 1.00 2.12 H new ATOM 0 HH12 ARG A 21 -9.868 -5.160 -23.596 1.00 2.12 H new ATOM 0 HH21 ARG A 21 -12.235 -7.725 -24.089 1.00 15.35 H new ATOM 0 HH22 ARG A 21 -11.007 -6.706 -24.845 1.00 15.35 H new TER 402 ARG A 21