USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 204 hydrogens (5 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 NoAdj-H: X 14 DSN H2 : X 14 DSN N : X 13 THR C :(H bumps) USER MOD NoAdj-H: X 14 DSN H : X 14 DSN N : X 13 THR C :(H bumps) USER MOD Single : X 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 1 MET N :NH3+ -148:sc= -0.0376 (180deg=-0.508) USER MOD Single : X 7 SER OG : rot 180:sc= -0.161 USER MOD Single : X 8 CYS SG : rot 180:sc= 0 USER MOD Single : X 13 THR OG1 : rot -40:sc= 0.653 USER MOD Single : X 14 DSN OG : rot -138:sc= -2.68! USER MOD Single : X 21 LYS NZ :NH3+ -157:sc= -0.112 (180deg=-0.597) USER MOD ----------------------------------------------------------------- ATOM 1 N MET X 1 5.669 -11.342 -6.167 1.00 0.00 N ATOM 2 CA MET X 1 4.503 -10.706 -5.564 1.00 0.00 C ATOM 3 C MET X 1 4.598 -10.748 -4.042 1.00 0.00 C ATOM 4 O MET X 1 5.080 -11.724 -3.467 1.00 0.00 O ATOM 5 CB MET X 1 3.227 -11.417 -6.018 1.00 0.00 C ATOM 6 CG MET X 1 3.083 -11.288 -7.536 1.00 0.00 C ATOM 7 SD MET X 1 3.008 -12.937 -8.278 1.00 0.00 S ATOM 8 CE MET X 1 1.268 -13.272 -7.911 1.00 0.00 C ATOM 0 H1 MET X 1 5.890 -10.876 -7.070 1.00 0.00 H new ATOM 0 H2 MET X 1 6.482 -11.256 -5.525 1.00 0.00 H new ATOM 0 H3 MET X 1 5.467 -12.348 -6.336 1.00 0.00 H new ATOM 0 HA MET X 1 4.472 -9.665 -5.886 1.00 0.00 H new ATOM 0 HB2 MET X 1 3.263 -12.469 -5.734 1.00 0.00 H new ATOM 0 HB3 MET X 1 2.359 -10.982 -5.522 1.00 0.00 H new ATOM 0 HG2 MET X 1 2.181 -10.727 -7.780 1.00 0.00 H new ATOM 0 HG3 MET X 1 3.926 -10.731 -7.946 1.00 0.00 H new ATOM 0 HE1 MET X 1 1.000 -14.259 -8.288 1.00 0.00 H new ATOM 0 HE2 MET X 1 1.111 -13.241 -6.833 1.00 0.00 H new ATOM 0 HE3 MET X 1 0.643 -12.518 -8.391 1.00 0.00 H new ATOM 18 N ALA X 2 4.133 -9.684 -3.396 1.00 0.00 N ATOM 19 CA ALA X 2 4.170 -9.610 -1.940 1.00 0.00 C ATOM 20 C ALA X 2 3.115 -10.532 -1.332 1.00 0.00 C ATOM 21 O ALA X 2 2.186 -10.960 -2.017 1.00 0.00 O ATOM 22 CB ALA X 2 3.918 -8.171 -1.486 1.00 0.00 C ATOM 0 H ALA X 2 3.729 -8.867 -3.853 1.00 0.00 H new ATOM 0 HA ALA X 2 5.155 -9.930 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA X 2 3.947 -8.123 -0.397 1.00 0.00 H new ATOM 0 HB2 ALA X 2 4.688 -7.519 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA X 2 2.939 -7.845 -1.838 1.00 0.00 H new ATOM 28 N PRO X 3 3.240 -10.841 -0.067 1.00 0.00 N ATOM 29 CA PRO X 3 2.274 -11.731 0.641 1.00 0.00 C ATOM 30 C PRO X 3 0.919 -11.056 0.845 1.00 0.00 C ATOM 31 O PRO X 3 0.257 -11.252 1.864 1.00 0.00 O ATOM 32 CB PRO X 3 2.962 -12.021 1.980 1.00 0.00 C ATOM 33 CG PRO X 3 3.880 -10.867 2.208 1.00 0.00 C ATOM 34 CD PRO X 3 4.315 -10.378 0.827 1.00 0.00 C ATOM 0 HA PRO X 3 2.051 -12.635 0.074 1.00 0.00 H new ATOM 0 HB2 PRO X 3 2.233 -12.109 2.786 1.00 0.00 H new ATOM 0 HB3 PRO X 3 3.513 -12.961 1.944 1.00 0.00 H new ATOM 0 HG2 PRO X 3 3.376 -10.073 2.759 1.00 0.00 H new ATOM 0 HG3 PRO X 3 4.743 -11.169 2.802 1.00 0.00 H new ATOM 0 HD2 PRO X 3 4.417 -9.293 0.801 1.00 0.00 H new ATOM 0 HD3 PRO X 3 5.280 -10.796 0.541 1.00 0.00 H new ATOM 42 N ARG X 4 0.515 -10.260 -0.137 1.00 0.00 N ATOM 43 CA ARG X 4 -0.761 -9.558 -0.064 1.00 0.00 C ATOM 44 C ARG X 4 -0.987 -9.001 1.338 1.00 0.00 C ATOM 45 O ARG X 4 -2.023 -9.248 1.955 1.00 0.00 O ATOM 46 CB ARG X 4 -1.902 -10.510 -0.427 1.00 0.00 C ATOM 47 CG ARG X 4 -1.946 -10.699 -1.945 1.00 0.00 C ATOM 48 CD ARG X 4 -3.083 -11.655 -2.308 1.00 0.00 C ATOM 49 NE ARG X 4 -4.358 -10.946 -2.308 1.00 0.00 N ATOM 50 CZ ARG X 4 -4.693 -10.135 -3.306 1.00 0.00 C ATOM 51 NH1 ARG X 4 -5.839 -9.511 -3.283 1.00 0.00 N ATOM 52 NH2 ARG X 4 -3.876 -9.962 -4.309 1.00 0.00 N ATOM 0 H ARG X 4 1.048 -10.085 -0.989 1.00 0.00 H new ATOM 0 HA ARG X 4 -0.740 -8.730 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG X 4 -1.758 -11.472 0.066 1.00 0.00 H new ATOM 0 HB3 ARG X 4 -2.851 -10.109 -0.072 1.00 0.00 H new ATOM 0 HG2 ARG X 4 -2.094 -9.738 -2.438 1.00 0.00 H new ATOM 0 HG3 ARG X 4 -0.995 -11.096 -2.300 1.00 0.00 H new ATOM 0 HD2 ARG X 4 -2.901 -12.091 -3.290 1.00 0.00 H new ATOM 0 HD3 ARG X 4 -3.117 -12.479 -1.595 1.00 0.00 H new ATOM 0 HE ARG X 4 -5.003 -11.075 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG X 4 -6.477 -9.646 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG X 4 -6.096 -8.888 -4.049 1.00 0.00 H new ATOM 0 HH21 ARG X 4 -2.980 -10.449 -4.327 1.00 0.00 H new ATOM 0 HH22 ARG X 4 -4.133 -9.339 -5.075 1.00 0.00 H new ATOM 66 N GLY X 5 -0.011 -8.249 1.834 1.00 0.00 N ATOM 67 CA GLY X 5 -0.114 -7.661 3.165 1.00 0.00 C ATOM 68 C GLY X 5 0.781 -6.433 3.289 1.00 0.00 C ATOM 69 O GLY X 5 0.310 -5.299 3.195 1.00 0.00 O ATOM 0 H GLY X 5 0.854 -8.033 1.339 1.00 0.00 H new ATOM 0 HA2 GLY X 5 -1.149 -7.383 3.365 1.00 0.00 H new ATOM 0 HA3 GLY X 5 0.169 -8.399 3.916 1.00 0.00 H new ATOM 73 N PHE X 6 2.072 -6.665 3.499 1.00 0.00 N ATOM 74 CA PHE X 6 3.024 -5.569 3.634 1.00 0.00 C ATOM 75 C PHE X 6 2.797 -4.525 2.545 1.00 0.00 C ATOM 76 O PHE X 6 2.757 -3.326 2.820 1.00 0.00 O ATOM 77 CB PHE X 6 4.454 -6.103 3.541 1.00 0.00 C ATOM 78 CG PHE X 6 5.191 -5.795 4.823 1.00 0.00 C ATOM 79 CD1 PHE X 6 5.228 -6.741 5.854 1.00 0.00 C ATOM 80 CD2 PHE X 6 5.838 -4.563 4.979 1.00 0.00 C ATOM 81 CE1 PHE X 6 5.912 -6.455 7.042 1.00 0.00 C ATOM 82 CE2 PHE X 6 6.521 -4.277 6.167 1.00 0.00 C ATOM 83 CZ PHE X 6 6.558 -5.223 7.198 1.00 0.00 C ATOM 0 H PHE X 6 2.481 -7.596 3.579 1.00 0.00 H new ATOM 0 HA PHE X 6 2.874 -5.102 4.607 1.00 0.00 H new ATOM 0 HB2 PHE X 6 4.441 -7.179 3.366 1.00 0.00 H new ATOM 0 HB3 PHE X 6 4.969 -5.648 2.695 1.00 0.00 H new ATOM 0 HD1 PHE X 6 4.729 -7.691 5.733 1.00 0.00 H new ATOM 0 HD2 PHE X 6 5.810 -3.834 4.183 1.00 0.00 H new ATOM 0 HE1 PHE X 6 5.941 -7.185 7.838 1.00 0.00 H new ATOM 0 HE2 PHE X 6 7.019 -3.327 6.288 1.00 0.00 H new ATOM 0 HZ PHE X 6 7.085 -5.002 8.114 1.00 0.00 H new ATOM 93 N SER X 7 2.647 -4.989 1.309 1.00 0.00 N ATOM 94 CA SER X 7 2.424 -4.086 0.187 1.00 0.00 C ATOM 95 C SER X 7 0.936 -3.795 0.022 1.00 0.00 C ATOM 96 O SER X 7 0.545 -2.937 -0.770 1.00 0.00 O ATOM 97 CB SER X 7 2.970 -4.706 -1.099 1.00 0.00 C ATOM 98 OG SER X 7 4.319 -4.294 -1.283 1.00 0.00 O ATOM 0 H SER X 7 2.676 -5.978 1.060 1.00 0.00 H new ATOM 0 HA SER X 7 2.946 -3.150 0.388 1.00 0.00 H new ATOM 0 HB2 SER X 7 2.914 -5.793 -1.045 1.00 0.00 H new ATOM 0 HB3 SER X 7 2.364 -4.398 -1.951 1.00 0.00 H new ATOM 0 HG SER X 7 4.673 -4.691 -2.106 1.00 0.00 H new ATOM 104 N CYS X 8 0.111 -4.515 0.774 1.00 0.00 N ATOM 105 CA CYS X 8 -1.334 -4.327 0.702 1.00 0.00 C ATOM 106 C CYS X 8 -1.759 -3.115 1.526 1.00 0.00 C ATOM 107 O CYS X 8 -2.651 -2.366 1.130 1.00 0.00 O ATOM 108 CB CYS X 8 -2.050 -5.575 1.221 1.00 0.00 C ATOM 109 SG CYS X 8 -3.642 -5.752 0.378 1.00 0.00 S ATOM 0 H CYS X 8 0.415 -5.229 1.436 1.00 0.00 H new ATOM 0 HA CYS X 8 -1.607 -4.158 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS X 8 -1.435 -6.458 1.049 1.00 0.00 H new ATOM 0 HB3 CYS X 8 -2.203 -5.498 2.297 1.00 0.00 H new ATOM 0 HG CYS X 8 -4.250 -6.814 0.817 1.00 0.00 H new ATOM 115 N LEU X 9 -1.115 -2.930 2.675 1.00 0.00 N ATOM 116 CA LEU X 9 -1.438 -1.806 3.546 1.00 0.00 C ATOM 117 C LEU X 9 -0.820 -0.517 3.011 1.00 0.00 C ATOM 118 O LEU X 9 -1.292 0.579 3.311 1.00 0.00 O ATOM 119 CB LEU X 9 -0.922 -2.075 4.961 1.00 0.00 C ATOM 120 CG LEU X 9 0.604 -2.171 4.941 1.00 0.00 C ATOM 121 CD1 LEU X 9 1.203 -0.890 5.523 1.00 0.00 C ATOM 122 CD2 LEU X 9 1.050 -3.369 5.782 1.00 0.00 C ATOM 0 H LEU X 9 -0.373 -3.538 3.022 1.00 0.00 H new ATOM 0 HA LEU X 9 -2.522 -1.691 3.572 1.00 0.00 H new ATOM 0 HB2 LEU X 9 -1.237 -1.276 5.632 1.00 0.00 H new ATOM 0 HB3 LEU X 9 -1.350 -3.001 5.345 1.00 0.00 H new ATOM 0 HG LEU X 9 0.947 -2.299 3.914 1.00 0.00 H new ATOM 0 HD11 LEU X 9 2.291 -0.958 5.509 1.00 0.00 H new ATOM 0 HD12 LEU X 9 0.885 -0.036 4.926 1.00 0.00 H new ATOM 0 HD13 LEU X 9 0.861 -0.762 6.550 1.00 0.00 H new ATOM 0 HD21 LEU X 9 2.138 -3.438 5.768 1.00 0.00 H new ATOM 0 HD22 LEU X 9 0.707 -3.240 6.809 1.00 0.00 H new ATOM 0 HD23 LEU X 9 0.623 -4.283 5.369 1.00 0.00 H new ATOM 134 N LEU X 10 0.237 -0.657 2.216 1.00 0.00 N ATOM 135 CA LEU X 10 0.908 0.505 1.644 1.00 0.00 C ATOM 136 C LEU X 10 0.139 1.020 0.432 1.00 0.00 C ATOM 137 O LEU X 10 0.330 2.157 0.001 1.00 0.00 O ATOM 138 CB LEU X 10 2.334 0.133 1.224 1.00 0.00 C ATOM 139 CG LEU X 10 3.171 -0.210 2.463 1.00 0.00 C ATOM 140 CD1 LEU X 10 4.542 -0.724 2.022 1.00 0.00 C ATOM 141 CD2 LEU X 10 3.356 1.035 3.340 1.00 0.00 C ATOM 0 H LEU X 10 0.644 -1.555 1.955 1.00 0.00 H new ATOM 0 HA LEU X 10 0.946 1.289 2.400 1.00 0.00 H new ATOM 0 HB2 LEU X 10 2.311 -0.718 0.543 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.791 0.962 0.684 1.00 0.00 H new ATOM 0 HG LEU X 10 2.653 -0.977 3.039 1.00 0.00 H new ATOM 0 HD11 LEU X 10 5.139 -0.968 2.901 1.00 0.00 H new ATOM 0 HD12 LEU X 10 4.416 -1.617 1.409 1.00 0.00 H new ATOM 0 HD13 LEU X 10 5.050 0.046 1.441 1.00 0.00 H new ATOM 0 HD21 LEU X 10 3.952 0.778 4.216 1.00 0.00 H new ATOM 0 HD22 LEU X 10 3.867 1.810 2.769 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.381 1.403 3.660 1.00 0.00 H new ATOM 153 N LEU X 11 -0.732 0.177 -0.113 1.00 0.00 N ATOM 154 CA LEU X 11 -1.526 0.558 -1.275 1.00 0.00 C ATOM 155 C LEU X 11 -2.586 1.583 -0.886 1.00 0.00 C ATOM 156 O LEU X 11 -2.946 2.450 -1.681 1.00 0.00 O ATOM 157 CB LEU X 11 -2.202 -0.677 -1.874 1.00 0.00 C ATOM 158 CG LEU X 11 -3.052 -0.262 -3.076 1.00 0.00 C ATOM 159 CD1 LEU X 11 -2.792 -1.219 -4.240 1.00 0.00 C ATOM 160 CD2 LEU X 11 -4.533 -0.315 -2.694 1.00 0.00 C ATOM 0 H LEU X 11 -0.905 -0.768 0.229 1.00 0.00 H new ATOM 0 HA LEU X 11 -0.862 1.003 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU X 11 -1.450 -1.403 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU X 11 -2.826 -1.162 -1.124 1.00 0.00 H new ATOM 0 HG LEU X 11 -2.789 0.753 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU X 11 -3.398 -0.923 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU X 11 -1.737 -1.183 -4.512 1.00 0.00 H new ATOM 0 HD13 LEU X 11 -3.056 -2.234 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU X 11 -5.140 -0.019 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU X 11 -4.796 -1.330 -2.396 1.00 0.00 H new ATOM 0 HD23 LEU X 11 -4.719 0.367 -1.864 1.00 0.00 H new ATOM 172 N LEU X 12 -3.082 1.476 0.343 1.00 0.00 N ATOM 173 CA LEU X 12 -4.101 2.400 0.827 1.00 0.00 C ATOM 174 C LEU X 12 -3.502 3.784 1.060 1.00 0.00 C ATOM 175 O LEU X 12 -4.081 4.796 0.665 1.00 0.00 O ATOM 176 CB LEU X 12 -4.703 1.876 2.132 1.00 0.00 C ATOM 177 CG LEU X 12 -5.673 0.734 1.825 1.00 0.00 C ATOM 178 CD1 LEU X 12 -5.521 -0.363 2.880 1.00 0.00 C ATOM 179 CD2 LEU X 12 -7.108 1.266 1.847 1.00 0.00 C ATOM 0 H LEU X 12 -2.798 0.765 1.017 1.00 0.00 H new ATOM 0 HA LEU X 12 -4.883 2.478 0.072 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -3.912 1.527 2.795 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -5.224 2.679 2.653 1.00 0.00 H new ATOM 0 HG LEU X 12 -5.451 0.324 0.840 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -6.212 -1.177 2.661 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.499 -0.742 2.867 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -5.743 0.047 3.865 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -7.801 0.453 1.628 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -7.329 1.676 2.832 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -7.218 2.048 1.096 1.00 0.00 H new ATOM 191 N THR X 13 -2.340 3.819 1.703 1.00 0.00 N ATOM 192 CA THR X 13 -1.671 5.084 1.982 1.00 0.00 C ATOM 193 C THR X 13 -1.318 5.801 0.683 1.00 0.00 C ATOM 194 O THR X 13 -1.100 7.013 0.671 1.00 0.00 O ATOM 195 CB THR X 13 -0.397 4.834 2.792 1.00 0.00 C ATOM 196 OG1 THR X 13 0.559 4.172 1.975 1.00 0.00 O ATOM 197 CG2 THR X 13 -0.723 3.963 4.006 1.00 0.00 C ATOM 0 H THR X 13 -1.845 2.993 2.039 1.00 0.00 H new ATOM 0 HA THR X 13 -2.350 5.713 2.558 1.00 0.00 H new ATOM 0 HB THR X 13 0.010 5.786 3.131 1.00 0.00 H new ATOM 0 HG1 THR X 13 0.108 3.498 1.424 1.00 0.00 H new ATOM 0 HG21 THR X 13 0.186 3.786 4.581 1.00 0.00 H new ATOM 0 HG22 THR X 13 -1.456 4.471 4.632 1.00 0.00 H new ATOM 0 HG23 THR X 13 -1.131 3.010 3.671 1.00 0.00 H new HETATM 205 N DSN X 14 -1.265 5.045 -0.408 1.00 0.00 N HETATM 206 CA DSN X 14 -0.938 5.618 -1.708 1.00 0.00 C HETATM 207 C DSN X 14 0.516 5.332 -2.071 1.00 0.00 C HETATM 208 O DSN X 14 0.974 5.679 -3.159 1.00 0.00 O HETATM 209 CB DSN X 14 -1.858 5.036 -2.781 1.00 0.00 C HETATM 210 OG DSN X 14 -2.120 6.030 -3.763 1.00 0.00 O HETATM 0 HG DSN X 14 -3.067 6.001 -4.014 1.00 0.00 H new HETATM 0 HB3 DSN X 14 -1.392 4.166 -3.243 1.00 0.00 H new HETATM 0 HB2 DSN X 14 -2.791 4.697 -2.332 1.00 0.00 H new HETATM 0 HA DSN X 14 -1.080 6.697 -1.654 1.00 0.00 H new ATOM 216 N GLU X 15 1.236 4.699 -1.150 1.00 0.00 N ATOM 217 CA GLU X 15 2.638 4.372 -1.383 1.00 0.00 C ATOM 218 C GLU X 15 2.796 3.563 -2.666 1.00 0.00 C ATOM 219 O GLU X 15 3.505 3.971 -3.585 1.00 0.00 O ATOM 220 CB GLU X 15 3.190 3.572 -0.201 1.00 0.00 C ATOM 221 CG GLU X 15 4.155 4.447 0.602 1.00 0.00 C ATOM 222 CD GLU X 15 5.419 4.708 -0.209 1.00 0.00 C ATOM 223 OE1 GLU X 15 5.663 3.965 -1.146 1.00 0.00 O ATOM 224 OE2 GLU X 15 6.126 5.646 0.119 1.00 0.00 O ATOM 0 H GLU X 15 0.875 4.404 -0.243 1.00 0.00 H new ATOM 0 HA GLU X 15 3.196 5.303 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU X 15 2.373 3.234 0.436 1.00 0.00 H new ATOM 0 HB3 GLU X 15 3.704 2.680 -0.560 1.00 0.00 H new ATOM 0 HG2 GLU X 15 3.675 5.392 0.858 1.00 0.00 H new ATOM 0 HG3 GLU X 15 4.410 3.955 1.540 1.00 0.00 H new ATOM 231 N ILE X 16 2.132 2.412 -2.721 1.00 0.00 N ATOM 232 CA ILE X 16 2.209 1.554 -3.897 1.00 0.00 C ATOM 233 C ILE X 16 0.998 1.766 -4.797 1.00 0.00 C ATOM 234 O ILE X 16 0.135 0.895 -4.912 1.00 0.00 O ATOM 235 CB ILE X 16 2.282 0.089 -3.470 1.00 0.00 C ATOM 236 CG1 ILE X 16 3.382 -0.078 -2.421 1.00 0.00 C ATOM 237 CG2 ILE X 16 2.602 -0.784 -4.685 1.00 0.00 C ATOM 238 CD1 ILE X 16 3.418 -1.530 -1.951 1.00 0.00 C ATOM 0 H ILE X 16 1.540 2.055 -1.971 1.00 0.00 H new ATOM 0 HA ILE X 16 3.109 1.814 -4.454 1.00 0.00 H new ATOM 0 HB ILE X 16 1.324 -0.215 -3.048 1.00 0.00 H new ATOM 0 HG12 ILE X 16 4.347 0.204 -2.842 1.00 0.00 H new ATOM 0 HG13 ILE X 16 3.197 0.585 -1.576 1.00 0.00 H new ATOM 0 HG21 ILE X 16 2.654 -1.829 -4.379 1.00 0.00 H new ATOM 0 HG22 ILE X 16 1.820 -0.664 -5.435 1.00 0.00 H new ATOM 0 HG23 ILE X 16 3.560 -0.482 -5.108 1.00 0.00 H new ATOM 0 HD11 ILE X 16 4.202 -1.651 -1.203 1.00 0.00 H new ATOM 0 HD12 ILE X 16 2.455 -1.795 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE X 16 3.623 -2.182 -2.800 1.00 0.00 H new ATOM 250 N ASP X 17 0.944 2.929 -5.432 1.00 0.00 N ATOM 251 CA ASP X 17 -0.164 3.255 -6.323 1.00 0.00 C ATOM 252 C ASP X 17 0.259 3.104 -7.781 1.00 0.00 C ATOM 253 O ASP X 17 -0.242 3.807 -8.659 1.00 0.00 O ATOM 254 CB ASP X 17 -0.632 4.689 -6.072 1.00 0.00 C ATOM 255 CG ASP X 17 -2.155 4.744 -6.049 1.00 0.00 C ATOM 256 OD1 ASP X 17 -2.740 4.069 -5.217 1.00 0.00 O ATOM 257 OD2 ASP X 17 -2.715 5.459 -6.863 1.00 0.00 O ATOM 0 H ASP X 17 1.650 3.660 -5.348 1.00 0.00 H new ATOM 0 HA ASP X 17 -0.983 2.565 -6.120 1.00 0.00 H new ATOM 0 HB2 ASP X 17 -0.233 5.050 -5.124 1.00 0.00 H new ATOM 0 HB3 ASP X 17 -0.248 5.347 -6.851 1.00 0.00 H new ATOM 262 N LEU X 18 1.184 2.184 -8.031 1.00 0.00 N ATOM 263 CA LEU X 18 1.667 1.950 -9.385 1.00 0.00 C ATOM 264 C LEU X 18 0.913 0.796 -10.051 1.00 0.00 C ATOM 265 O LEU X 18 0.555 0.886 -11.226 1.00 0.00 O ATOM 266 CB LEU X 18 3.172 1.650 -9.379 1.00 0.00 C ATOM 267 CG LEU X 18 3.793 2.105 -8.054 1.00 0.00 C ATOM 268 CD1 LEU X 18 5.294 1.818 -8.071 1.00 0.00 C ATOM 269 CD2 LEU X 18 3.564 3.607 -7.873 1.00 0.00 C ATOM 0 H LEU X 18 1.611 1.592 -7.319 1.00 0.00 H new ATOM 0 HA LEU X 18 1.487 2.859 -9.959 1.00 0.00 H new ATOM 0 HB2 LEU X 18 3.339 0.582 -9.520 1.00 0.00 H new ATOM 0 HB3 LEU X 18 3.656 2.161 -10.211 1.00 0.00 H new ATOM 0 HG LEU X 18 3.328 1.564 -7.230 1.00 0.00 H new ATOM 0 HD11 LEU X 18 5.737 2.141 -7.129 1.00 0.00 H new ATOM 0 HD12 LEU X 18 5.458 0.748 -8.201 1.00 0.00 H new ATOM 0 HD13 LEU X 18 5.759 2.359 -8.895 1.00 0.00 H new ATOM 0 HD21 LEU X 18 4.005 3.931 -6.931 1.00 0.00 H new ATOM 0 HD22 LEU X 18 4.029 4.148 -8.697 1.00 0.00 H new ATOM 0 HD23 LEU X 18 2.494 3.813 -7.862 1.00 0.00 H new ATOM 281 N PRO X 19 0.663 -0.280 -9.342 1.00 0.00 N ATOM 282 CA PRO X 19 -0.061 -1.451 -9.902 1.00 0.00 C ATOM 283 C PRO X 19 -1.576 -1.288 -9.817 1.00 0.00 C ATOM 284 O PRO X 19 -2.321 -2.266 -9.874 1.00 0.00 O ATOM 285 CB PRO X 19 0.417 -2.608 -9.028 1.00 0.00 C ATOM 286 CG PRO X 19 0.746 -1.999 -7.701 1.00 0.00 C ATOM 287 CD PRO X 19 1.036 -0.510 -7.934 1.00 0.00 C ATOM 0 HA PRO X 19 0.142 -1.596 -10.963 1.00 0.00 H new ATOM 0 HB2 PRO X 19 -0.356 -3.370 -8.929 1.00 0.00 H new ATOM 0 HB3 PRO X 19 1.290 -3.094 -9.464 1.00 0.00 H new ATOM 0 HG2 PRO X 19 -0.084 -2.123 -7.006 1.00 0.00 H new ATOM 0 HG3 PRO X 19 1.610 -2.493 -7.257 1.00 0.00 H new ATOM 0 HD2 PRO X 19 0.453 0.119 -7.261 1.00 0.00 H new ATOM 0 HD3 PRO X 19 2.086 -0.277 -7.758 1.00 0.00 H new ATOM 295 N VAL X 20 -2.024 -0.044 -9.680 1.00 0.00 N ATOM 296 CA VAL X 20 -3.452 0.238 -9.588 1.00 0.00 C ATOM 297 C VAL X 20 -3.774 1.582 -10.233 1.00 0.00 C ATOM 298 O VAL X 20 -4.561 2.365 -9.700 1.00 0.00 O ATOM 299 CB VAL X 20 -3.887 0.255 -8.122 1.00 0.00 C ATOM 300 CG1 VAL X 20 -3.143 1.366 -7.380 1.00 0.00 C ATOM 301 CG2 VAL X 20 -5.394 0.510 -8.040 1.00 0.00 C ATOM 0 H VAL X 20 -1.424 0.779 -9.631 1.00 0.00 H new ATOM 0 HA VAL X 20 -3.994 -0.545 -10.118 1.00 0.00 H new ATOM 0 HB VAL X 20 -3.654 -0.706 -7.664 1.00 0.00 H new ATOM 0 HG11 VAL X 20 -3.454 1.377 -6.335 1.00 0.00 H new ATOM 0 HG12 VAL X 20 -2.069 1.186 -7.437 1.00 0.00 H new ATOM 0 HG13 VAL X 20 -3.375 2.328 -7.838 1.00 0.00 H new ATOM 0 HG21 VAL X 20 -5.705 0.522 -6.995 1.00 0.00 H new ATOM 0 HG22 VAL X 20 -5.626 1.471 -8.499 1.00 0.00 H new ATOM 0 HG23 VAL X 20 -5.926 -0.282 -8.568 1.00 0.00 H new ATOM 311 N LYS X 21 -3.160 1.844 -11.382 1.00 0.00 N ATOM 312 CA LYS X 21 -3.389 3.097 -12.091 1.00 0.00 C ATOM 313 C LYS X 21 -3.184 2.909 -13.591 1.00 0.00 C ATOM 314 O LYS X 21 -4.123 3.039 -14.376 1.00 0.00 O ATOM 315 CB LYS X 21 -2.430 4.172 -11.575 1.00 0.00 C ATOM 316 CG LYS X 21 -2.886 5.545 -12.072 1.00 0.00 C ATOM 317 CD LYS X 21 -1.793 6.579 -11.791 1.00 0.00 C ATOM 318 CE LYS X 21 -2.197 7.925 -12.394 1.00 0.00 C ATOM 319 NZ LYS X 21 -2.242 7.811 -13.879 1.00 0.00 N ATOM 0 H LYS X 21 -2.505 1.210 -11.839 1.00 0.00 H new ATOM 0 HA LYS X 21 -4.417 3.411 -11.912 1.00 0.00 H new ATOM 0 HB2 LYS X 21 -2.404 4.158 -10.485 1.00 0.00 H new ATOM 0 HB3 LYS X 21 -1.417 3.967 -11.921 1.00 0.00 H new ATOM 0 HG2 LYS X 21 -3.097 5.505 -13.141 1.00 0.00 H new ATOM 0 HG3 LYS X 21 -3.812 5.834 -11.575 1.00 0.00 H new ATOM 0 HD2 LYS X 21 -1.641 6.681 -10.716 1.00 0.00 H new ATOM 0 HD3 LYS X 21 -0.846 6.247 -12.217 1.00 0.00 H new ATOM 0 HE2 LYS X 21 -3.172 8.229 -12.012 1.00 0.00 H new ATOM 0 HE3 LYS X 21 -1.485 8.696 -12.099 1.00 0.00 H new ATOM 0 HZ1 LYS X 21 -2.127 8.754 -14.303 1.00 0.00 H new ATOM 0 HZ2 LYS X 21 -1.474 7.189 -14.203 1.00 0.00 H new ATOM 0 HZ3 LYS X 21 -3.157 7.410 -14.169 1.00 0.00 H new ATOM 333 N ARG X 22 -1.952 2.602 -13.981 1.00 0.00 N ATOM 334 CA ARG X 22 -1.636 2.398 -15.390 1.00 0.00 C ATOM 335 C ARG X 22 -0.687 1.216 -15.560 1.00 0.00 C ATOM 336 O ARG X 22 -0.152 0.691 -14.584 1.00 0.00 O ATOM 337 CB ARG X 22 -0.992 3.659 -15.970 1.00 0.00 C ATOM 338 CG ARG X 22 -0.315 4.449 -14.848 1.00 0.00 C ATOM 339 CD ARG X 22 0.487 5.604 -15.448 1.00 0.00 C ATOM 340 NE ARG X 22 1.662 5.095 -16.145 1.00 0.00 N ATOM 341 CZ ARG X 22 2.484 5.912 -16.796 1.00 0.00 C ATOM 342 NH1 ARG X 22 3.529 5.432 -17.412 1.00 0.00 N ATOM 343 NH2 ARG X 22 2.244 7.195 -16.819 1.00 0.00 N ATOM 0 H ARG X 22 -1.161 2.490 -13.347 1.00 0.00 H new ATOM 0 HA ARG X 22 -2.563 2.186 -15.923 1.00 0.00 H new ATOM 0 HB2 ARG X 22 -0.260 3.389 -16.732 1.00 0.00 H new ATOM 0 HB3 ARG X 22 -1.748 4.275 -16.458 1.00 0.00 H new ATOM 0 HG2 ARG X 22 -1.065 4.834 -14.157 1.00 0.00 H new ATOM 0 HG3 ARG X 22 0.342 3.796 -14.274 1.00 0.00 H new ATOM 0 HD2 ARG X 22 -0.138 6.169 -16.139 1.00 0.00 H new ATOM 0 HD3 ARG X 22 0.793 6.292 -14.660 1.00 0.00 H new ATOM 0 HE ARG X 22 1.857 4.094 -16.133 1.00 0.00 H new ATOM 0 HH11 ARG X 22 3.716 4.429 -17.394 1.00 0.00 H new ATOM 0 HH12 ARG X 22 4.159 6.059 -17.911 1.00 0.00 H new ATOM 0 HH21 ARG X 22 1.426 7.570 -16.338 1.00 0.00 H new ATOM 0 HH22 ARG X 22 2.874 7.823 -17.318 1.00 0.00 H new ATOM 357 N ARG X 23 -0.483 0.802 -16.807 1.00 0.00 N ATOM 358 CA ARG X 23 0.404 -0.320 -17.093 1.00 0.00 C ATOM 359 C ARG X 23 1.794 -0.064 -16.519 1.00 0.00 C ATOM 360 O ARG X 23 2.402 -0.952 -15.922 1.00 0.00 O ATOM 361 CB ARG X 23 0.505 -0.533 -18.605 1.00 0.00 C ATOM 362 CG ARG X 23 1.413 -1.731 -18.892 1.00 0.00 C ATOM 363 CD ARG X 23 0.699 -2.697 -19.839 1.00 0.00 C ATOM 364 NE ARG X 23 1.607 -3.760 -20.255 1.00 0.00 N ATOM 365 CZ ARG X 23 2.488 -3.568 -21.231 1.00 0.00 C ATOM 366 NH1 ARG X 23 3.290 -4.534 -21.585 1.00 0.00 N ATOM 367 NH2 ARG X 23 2.551 -2.412 -21.835 1.00 0.00 N ATOM 0 H ARG X 23 -0.916 1.223 -17.629 1.00 0.00 H new ATOM 0 HA ARG X 23 -0.010 -1.214 -16.627 1.00 0.00 H new ATOM 0 HB2 ARG X 23 -0.486 -0.705 -19.026 1.00 0.00 H new ATOM 0 HB3 ARG X 23 0.903 0.362 -19.083 1.00 0.00 H new ATOM 0 HG2 ARG X 23 2.349 -1.393 -19.338 1.00 0.00 H new ATOM 0 HG3 ARG X 23 1.668 -2.239 -17.962 1.00 0.00 H new ATOM 0 HD2 ARG X 23 -0.172 -3.126 -19.343 1.00 0.00 H new ATOM 0 HD3 ARG X 23 0.335 -2.158 -20.713 1.00 0.00 H new ATOM 0 HE ARG X 23 1.565 -4.666 -19.789 1.00 0.00 H new ATOM 0 HH11 ARG X 23 3.241 -5.437 -21.113 1.00 0.00 H new ATOM 0 HH12 ARG X 23 3.966 -4.387 -22.334 1.00 0.00 H new ATOM 0 HH21 ARG X 23 1.924 -1.657 -21.558 1.00 0.00 H new ATOM 0 HH22 ARG X 23 3.227 -2.264 -22.584 1.00 0.00 H new ATOM 381 N ALA X 24 2.290 1.154 -16.704 1.00 0.00 N ATOM 382 CA ALA X 24 3.610 1.516 -16.200 1.00 0.00 C ATOM 383 C ALA X 24 4.639 0.459 -16.587 1.00 0.00 C ATOM 384 O ALA X 24 4.531 -0.171 -17.639 1.00 0.00 O ATOM 385 CB ALA X 24 3.568 1.655 -14.677 1.00 0.00 C ATOM 0 H ALA X 24 1.802 1.903 -17.196 1.00 0.00 H new ATOM 0 HA ALA X 24 3.899 2.469 -16.644 1.00 0.00 H new ATOM 0 HB1 ALA X 24 4.558 1.925 -14.309 1.00 0.00 H new ATOM 0 HB2 ALA X 24 2.854 2.431 -14.402 1.00 0.00 H new ATOM 0 HB3 ALA X 24 3.262 0.707 -14.233 1.00 0.00 H new TER 391 ALA X 24