USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 MET CE :methyl -176:sc=-0.00143 (180deg=-0.0371) USER MOD Single : A 1 MET N :NH3+ -164:sc= -0.455 (180deg=-1) USER MOD Single : A 8 CYS SG : rot -11:sc= 0.404 USER MOD Single : A 10 THR OG1 : rot 180:sc=-0.00974 USER MOD Single : A 11 CYS SG : rot -18:sc= -0.84 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= -0.496 (180deg=-0.558) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.865 -3.730 10.009 1.00 0.00 N ATOM 2 CA MET A 1 -13.156 -3.368 9.356 1.00 0.00 C ATOM 3 C MET A 1 -13.353 -4.229 8.107 1.00 0.00 C ATOM 4 O MET A 1 -12.422 -4.842 7.623 1.00 0.00 O ATOM 5 CB MET A 1 -13.148 -1.887 8.955 1.00 0.00 C ATOM 6 CG MET A 1 -12.141 -1.117 9.814 1.00 0.00 C ATOM 7 SD MET A 1 -12.449 0.659 9.655 1.00 0.00 S ATOM 8 CE MET A 1 -11.626 0.890 8.059 1.00 0.00 C ATOM 0 H1 MET A 1 -11.851 -3.358 10.980 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.767 -4.765 10.034 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.076 -3.320 9.469 1.00 0.00 H new ATOM 0 HA MET A 1 -13.971 -3.543 10.059 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.889 -1.789 7.901 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.144 -1.463 9.080 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.229 -1.421 10.857 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.124 -1.351 9.499 1.00 0.00 H new ATOM 0 HE1 MET A 1 -11.634 1.948 7.795 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.596 0.540 8.127 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.152 0.321 7.292 1.00 0.00 H new ATOM 20 N PRO A 2 -14.568 -4.247 7.626 1.00 0.00 N ATOM 21 CA PRO A 2 -14.942 -5.021 6.430 1.00 0.00 C ATOM 22 C PRO A 2 -14.505 -4.290 5.166 1.00 0.00 C ATOM 23 O PRO A 2 -14.157 -4.892 4.170 1.00 0.00 O ATOM 24 CB PRO A 2 -16.467 -5.088 6.514 1.00 0.00 C ATOM 25 CG PRO A 2 -16.910 -3.901 7.404 1.00 0.00 C ATOM 26 CD PRO A 2 -15.683 -3.493 8.234 1.00 0.00 C ATOM 0 HA PRO A 2 -14.474 -6.005 6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.914 -5.017 5.522 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -16.791 -6.036 6.943 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.259 -3.068 6.794 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.737 -4.190 8.052 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.510 -2.418 8.187 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.810 -3.749 9.286 1.00 0.00 H new ATOM 34 N LEU A 3 -14.519 -2.994 5.205 1.00 0.00 N ATOM 35 CA LEU A 3 -14.104 -2.206 4.017 1.00 0.00 C ATOM 36 C LEU A 3 -12.617 -2.442 3.755 1.00 0.00 C ATOM 37 O LEU A 3 -12.169 -2.465 2.626 1.00 0.00 O ATOM 38 CB LEU A 3 -14.347 -0.723 4.289 1.00 0.00 C ATOM 39 CG LEU A 3 -15.830 -0.404 4.098 1.00 0.00 C ATOM 40 CD1 LEU A 3 -16.544 -0.469 5.449 1.00 0.00 C ATOM 41 CD2 LEU A 3 -15.978 1.002 3.512 1.00 0.00 C ATOM 0 H LEU A 3 -14.802 -2.441 6.014 1.00 0.00 H new ATOM 0 HA LEU A 3 -14.681 -2.515 3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.039 -0.474 5.304 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.744 -0.115 3.614 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.273 -1.131 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.601 -0.242 5.313 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.439 -1.470 5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.101 0.258 6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.035 1.230 3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.535 1.729 4.193 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.469 1.050 2.549 1.00 0.00 H new ATOM 53 N VAL A 4 -11.849 -2.624 4.795 1.00 0.00 N ATOM 54 CA VAL A 4 -10.392 -2.865 4.614 1.00 0.00 C ATOM 55 C VAL A 4 -10.189 -4.076 3.703 1.00 0.00 C ATOM 56 O VAL A 4 -9.127 -4.278 3.148 1.00 0.00 O ATOM 57 CB VAL A 4 -9.753 -3.141 5.976 1.00 0.00 C ATOM 58 CG1 VAL A 4 -8.231 -3.128 5.840 1.00 0.00 C ATOM 59 CG2 VAL A 4 -10.187 -2.061 6.967 1.00 0.00 C ATOM 0 H VAL A 4 -12.170 -2.616 5.763 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.928 -1.988 4.163 1.00 0.00 H new ATOM 0 HB VAL A 4 -10.074 -4.118 6.337 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.777 -3.325 6.811 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.922 -3.898 5.133 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.906 -2.152 5.479 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.733 -2.255 7.939 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -9.865 -1.084 6.605 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -11.273 -2.072 7.065 1.00 0.00 H new ATOM 69 N ASP A 5 -11.202 -4.883 3.544 1.00 0.00 N ATOM 70 CA ASP A 5 -11.066 -6.081 2.668 1.00 0.00 C ATOM 71 C ASP A 5 -10.887 -5.631 1.216 1.00 0.00 C ATOM 72 O ASP A 5 -10.070 -6.160 0.489 1.00 0.00 O ATOM 73 CB ASP A 5 -12.323 -6.946 2.785 1.00 0.00 C ATOM 74 CG ASP A 5 -11.937 -8.349 3.256 1.00 0.00 C ATOM 75 OD1 ASP A 5 -11.179 -9.000 2.555 1.00 0.00 O ATOM 76 OD2 ASP A 5 -12.405 -8.749 4.310 1.00 0.00 O ATOM 0 H ASP A 5 -12.116 -4.765 3.982 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.198 -6.662 2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.023 -6.495 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.830 -7.001 1.822 1.00 0.00 H new ATOM 81 N PHE A 6 -11.644 -4.658 0.789 1.00 0.00 N ATOM 82 CA PHE A 6 -11.517 -4.173 -0.614 1.00 0.00 C ATOM 83 C PHE A 6 -10.195 -3.420 -0.773 1.00 0.00 C ATOM 84 O PHE A 6 -9.606 -3.395 -1.835 1.00 0.00 O ATOM 85 CB PHE A 6 -12.681 -3.231 -0.934 1.00 0.00 C ATOM 86 CG PHE A 6 -13.347 -3.666 -2.218 1.00 0.00 C ATOM 87 CD1 PHE A 6 -13.959 -4.923 -2.298 1.00 0.00 C ATOM 88 CD2 PHE A 6 -13.354 -2.812 -3.328 1.00 0.00 C ATOM 89 CE1 PHE A 6 -14.578 -5.325 -3.489 1.00 0.00 C ATOM 90 CE2 PHE A 6 -13.972 -3.214 -4.517 1.00 0.00 C ATOM 91 CZ PHE A 6 -14.583 -4.471 -4.599 1.00 0.00 C ATOM 0 H PHE A 6 -12.346 -4.177 1.352 1.00 0.00 H new ATOM 0 HA PHE A 6 -11.537 -5.022 -1.297 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -13.403 -3.238 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.318 -2.208 -1.029 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.954 -5.582 -1.442 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.882 -1.843 -3.266 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.051 -6.294 -3.551 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.978 -2.554 -5.372 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.058 -4.782 -5.518 1.00 0.00 H new ATOM 101 N PHE A 7 -9.724 -2.806 0.277 1.00 0.00 N ATOM 102 CA PHE A 7 -8.440 -2.055 0.192 1.00 0.00 C ATOM 103 C PHE A 7 -7.349 -2.969 -0.369 1.00 0.00 C ATOM 104 O PHE A 7 -6.786 -2.712 -1.414 1.00 0.00 O ATOM 105 CB PHE A 7 -8.039 -1.575 1.589 1.00 0.00 C ATOM 106 CG PHE A 7 -7.296 -0.264 1.484 1.00 0.00 C ATOM 107 CD1 PHE A 7 -6.267 -0.112 0.545 1.00 0.00 C ATOM 108 CD2 PHE A 7 -7.636 0.800 2.327 1.00 0.00 C ATOM 109 CE1 PHE A 7 -5.581 1.104 0.451 1.00 0.00 C ATOM 110 CE2 PHE A 7 -6.950 2.016 2.232 1.00 0.00 C ATOM 111 CZ PHE A 7 -5.922 2.169 1.295 1.00 0.00 C ATOM 0 H PHE A 7 -10.174 -2.792 1.192 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.564 -1.195 -0.466 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.926 -1.452 2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.411 -2.322 2.074 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.004 -0.933 -0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.428 0.683 3.051 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.788 1.222 -0.273 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.214 2.837 2.882 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.392 3.107 1.223 1.00 0.00 H new ATOM 121 N CYS A 8 -7.044 -4.036 0.320 1.00 0.00 N ATOM 122 CA CYS A 8 -5.998 -4.964 -0.160 1.00 0.00 C ATOM 123 C CYS A 8 -6.449 -5.617 -1.468 1.00 0.00 C ATOM 124 O CYS A 8 -5.660 -5.841 -2.364 1.00 0.00 O ATOM 125 CB CYS A 8 -5.787 -6.037 0.903 1.00 0.00 C ATOM 126 SG CYS A 8 -7.388 -6.716 1.408 1.00 0.00 S ATOM 0 H CYS A 8 -7.483 -4.300 1.202 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.069 -4.423 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.151 -6.831 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.272 -5.613 1.765 1.00 0.00 H new ATOM 0 HG CYS A 8 -8.344 -5.981 0.923 1.00 0.00 H new ATOM 132 N GLU A 9 -7.713 -5.924 -1.584 1.00 0.00 N ATOM 133 CA GLU A 9 -8.212 -6.562 -2.835 1.00 0.00 C ATOM 134 C GLU A 9 -7.608 -5.846 -4.044 1.00 0.00 C ATOM 135 O GLU A 9 -6.885 -6.430 -4.827 1.00 0.00 O ATOM 136 CB GLU A 9 -9.738 -6.453 -2.885 1.00 0.00 C ATOM 137 CG GLU A 9 -10.330 -7.768 -3.399 1.00 0.00 C ATOM 138 CD GLU A 9 -11.262 -8.356 -2.339 1.00 0.00 C ATOM 139 OE1 GLU A 9 -11.671 -7.615 -1.461 1.00 0.00 O ATOM 140 OE2 GLU A 9 -11.550 -9.539 -2.423 1.00 0.00 O ATOM 0 H GLU A 9 -8.420 -5.761 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.922 -7.613 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.129 -6.230 -1.893 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.033 -5.630 -3.537 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.878 -7.595 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.532 -8.474 -3.628 1.00 0.00 H new ATOM 147 N THR A 10 -7.894 -4.582 -4.202 1.00 0.00 N ATOM 148 CA THR A 10 -7.333 -3.829 -5.358 1.00 0.00 C ATOM 149 C THR A 10 -6.723 -2.515 -4.862 1.00 0.00 C ATOM 150 O THR A 10 -7.295 -1.455 -5.022 1.00 0.00 O ATOM 151 CB THR A 10 -8.449 -3.526 -6.360 1.00 0.00 C ATOM 152 OG1 THR A 10 -7.950 -2.667 -7.376 1.00 0.00 O ATOM 153 CG2 THR A 10 -9.614 -2.848 -5.639 1.00 0.00 C ATOM 0 H THR A 10 -8.492 -4.039 -3.580 1.00 0.00 H new ATOM 0 HA THR A 10 -6.562 -4.428 -5.843 1.00 0.00 H new ATOM 0 HB THR A 10 -8.797 -4.456 -6.810 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.663 -2.473 -8.020 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.408 -2.633 -6.354 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.995 -3.510 -4.861 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.270 -1.917 -5.187 1.00 0.00 H new ATOM 161 N CYS A 11 -5.567 -2.577 -4.259 1.00 0.00 N ATOM 162 CA CYS A 11 -4.924 -1.332 -3.751 1.00 0.00 C ATOM 163 C CYS A 11 -4.816 -0.309 -4.884 1.00 0.00 C ATOM 164 O CYS A 11 -5.281 -0.536 -5.984 1.00 0.00 O ATOM 165 CB CYS A 11 -3.527 -1.660 -3.222 1.00 0.00 C ATOM 166 SG CYS A 11 -3.638 -3.025 -2.039 1.00 0.00 S ATOM 0 H CYS A 11 -5.040 -3.435 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.529 -0.915 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.868 -1.932 -4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.092 -0.783 -2.742 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.868 -3.153 -1.638 1.00 0.00 H new ATOM 172 N SER A 12 -4.212 0.820 -4.625 1.00 0.00 N ATOM 173 CA SER A 12 -4.082 1.859 -5.687 1.00 0.00 C ATOM 174 C SER A 12 -2.676 2.447 -5.679 1.00 0.00 C ATOM 175 O SER A 12 -2.478 3.582 -6.063 1.00 0.00 O ATOM 176 CB SER A 12 -5.066 2.991 -5.418 1.00 0.00 C ATOM 177 OG SER A 12 -6.394 2.530 -5.632 1.00 0.00 O ATOM 0 H SER A 12 -3.803 1.067 -3.724 1.00 0.00 H new ATOM 0 HA SER A 12 -4.287 1.393 -6.651 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.955 3.347 -4.394 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.853 3.835 -6.074 1.00 0.00 H new ATOM 0 HG SER A 12 -7.025 3.259 -5.457 1.00 0.00 H new ATOM 183 N LYS A 13 -1.696 1.715 -5.238 1.00 0.00 N ATOM 184 CA LYS A 13 -0.334 2.300 -5.216 1.00 0.00 C ATOM 185 C LYS A 13 0.756 1.217 -5.452 1.00 0.00 C ATOM 186 O LYS A 13 1.772 1.185 -4.796 1.00 0.00 O ATOM 187 CB LYS A 13 -0.193 3.036 -3.871 1.00 0.00 C ATOM 188 CG LYS A 13 0.589 2.224 -2.839 1.00 0.00 C ATOM 189 CD LYS A 13 -0.106 0.885 -2.595 1.00 0.00 C ATOM 190 CE LYS A 13 -1.502 1.148 -2.035 1.00 0.00 C ATOM 191 NZ LYS A 13 -1.772 0.214 -0.905 1.00 0.00 N ATOM 0 H LYS A 13 -1.776 0.756 -4.899 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.189 3.008 -6.032 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.308 3.990 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.184 3.260 -3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.607 2.056 -3.191 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.662 2.781 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.173 0.320 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.473 0.281 -1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.579 2.180 -1.693 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.250 1.014 -2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.771 0.288 -0.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.567 -0.761 -1.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.167 0.463 -0.097 1.00 0.00 H new ATOM 243 N LEU A 16 4.464 2.652 -6.217 1.00 0.00 N ATOM 244 CA LEU A 16 5.399 3.167 -5.179 1.00 0.00 C ATOM 245 C LEU A 16 6.194 2.021 -4.569 1.00 0.00 C ATOM 246 O LEU A 16 6.996 2.218 -3.680 1.00 0.00 O ATOM 247 CB LEU A 16 4.604 3.846 -4.076 1.00 0.00 C ATOM 248 CG LEU A 16 3.787 4.983 -4.671 1.00 0.00 C ATOM 249 CD1 LEU A 16 2.324 4.774 -4.314 1.00 0.00 C ATOM 250 CD2 LEU A 16 4.267 6.310 -4.092 1.00 0.00 C ATOM 0 HA LEU A 16 6.083 3.876 -5.646 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.946 3.126 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.278 4.229 -3.310 1.00 0.00 H new ATOM 0 HG LEU A 16 3.906 4.999 -5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.728 5.583 -4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.983 3.822 -4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.211 4.767 -3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.682 7.125 -4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.142 6.301 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.320 6.453 -4.335 1.00 0.00 H new ATOM 262 N VAL A 17 5.981 0.825 -5.028 1.00 0.00 N ATOM 263 CA VAL A 17 6.736 -0.316 -4.455 1.00 0.00 C ATOM 264 C VAL A 17 8.236 -0.081 -4.649 1.00 0.00 C ATOM 265 O VAL A 17 9.063 -0.754 -4.066 1.00 0.00 O ATOM 266 CB VAL A 17 6.315 -1.607 -5.154 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.382 -1.410 -6.669 1.00 0.00 C ATOM 268 CG2 VAL A 17 7.256 -2.741 -4.741 1.00 0.00 C ATOM 0 H VAL A 17 5.322 0.589 -5.770 1.00 0.00 H new ATOM 0 HA VAL A 17 6.522 -0.401 -3.390 1.00 0.00 H new ATOM 0 HB VAL A 17 5.295 -1.862 -4.867 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.082 -2.331 -7.169 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.710 -0.603 -6.961 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.402 -1.156 -6.958 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.956 -3.663 -5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.277 -2.489 -5.028 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.206 -2.880 -3.661 1.00 0.00 H new ATOM 278 N GLY A 18 8.591 0.870 -5.468 1.00 0.00 N ATOM 279 CA GLY A 18 10.033 1.153 -5.709 1.00 0.00 C ATOM 280 C GLY A 18 10.719 1.565 -4.408 1.00 0.00 C ATOM 281 O GLY A 18 11.679 0.947 -3.996 1.00 0.00 O ATOM 0 H GLY A 18 7.942 1.465 -5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.520 0.269 -6.120 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.136 1.947 -6.449 1.00 0.00 H new ATOM 285 N TRP A 19 10.257 2.597 -3.742 1.00 0.00 N ATOM 286 CA TRP A 19 10.947 2.974 -2.480 1.00 0.00 C ATOM 287 C TRP A 19 10.441 2.106 -1.323 1.00 0.00 C ATOM 288 O TRP A 19 10.712 2.373 -0.169 1.00 0.00 O ATOM 289 CB TRP A 19 10.804 4.473 -2.157 1.00 0.00 C ATOM 290 CG TRP A 19 9.417 4.999 -2.357 1.00 0.00 C ATOM 291 CD1 TRP A 19 9.059 5.885 -3.316 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.221 4.747 -1.568 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.720 6.194 -3.162 1.00 0.00 N ATOM 294 CE2 TRP A 19 7.158 5.514 -2.101 1.00 0.00 C ATOM 295 CE3 TRP A 19 7.953 3.933 -0.457 1.00 0.00 C ATOM 296 CZ2 TRP A 19 5.879 5.478 -1.543 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.666 3.892 0.098 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.632 4.662 -0.443 1.00 0.00 C ATOM 0 H TRP A 19 9.459 3.174 -4.010 1.00 0.00 H new ATOM 0 HA TRP A 19 12.012 2.790 -2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 19 11.103 4.643 -1.123 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.492 5.039 -2.785 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.713 6.285 -4.077 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.210 6.845 -3.759 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.743 3.335 -0.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.086 6.080 -1.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.472 3.260 0.952 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.644 4.624 -0.008 1.00 0.00 H new ATOM 309 N TRP A 20 9.750 1.036 -1.628 1.00 0.00 N ATOM 310 CA TRP A 20 9.277 0.115 -0.560 1.00 0.00 C ATOM 311 C TRP A 20 10.401 -0.874 -0.272 1.00 0.00 C ATOM 312 O TRP A 20 10.566 -1.356 0.828 1.00 0.00 O ATOM 313 CB TRP A 20 8.072 -0.670 -1.057 1.00 0.00 C ATOM 314 CG TRP A 20 6.807 -0.006 -0.652 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.718 1.155 0.002 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.453 -0.455 -0.877 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.379 1.463 0.182 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.560 0.489 -0.338 1.00 0.00 C ATOM 319 CE3 TRP A 20 4.933 -1.582 -1.493 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.178 0.314 -0.411 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.544 -1.778 -1.577 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.666 -0.828 -1.034 1.00 0.00 C ATOM 0 H TRP A 20 9.494 0.763 -2.577 1.00 0.00 H new ATOM 0 HA TRP A 20 9.003 0.682 0.330 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.111 -0.756 -2.143 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.101 -1.683 -0.655 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.552 1.755 0.336 1.00 0.00 H new ATOM 0 HE1 TRP A 20 5.043 2.308 0.643 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.603 -2.318 -1.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.511 1.052 0.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.152 -2.661 -2.060 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.598 -0.978 -1.097 1.00 0.00 H new ATOM 333 N ASP A 21 11.170 -1.185 -1.278 1.00 0.00 N ATOM 334 CA ASP A 21 12.292 -2.146 -1.095 1.00 0.00 C ATOM 335 C ASP A 21 13.230 -1.626 0.000 1.00 0.00 C ATOM 336 O ASP A 21 13.538 -2.323 0.943 1.00 0.00 O ATOM 337 CB ASP A 21 13.055 -2.281 -2.418 1.00 0.00 C ATOM 338 CG ASP A 21 14.436 -2.892 -2.165 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.288 -2.187 -1.648 1.00 0.00 O ATOM 340 OD2 ASP A 21 14.618 -4.054 -2.489 1.00 0.00 O ATOM 0 H ASP A 21 11.069 -0.813 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 21 11.905 -3.121 -0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.492 -2.908 -3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.161 -1.303 -2.888 1.00 0.00 H new ATOM 345 N GLN A 22 13.687 -0.412 -0.116 1.00 0.00 N ATOM 346 CA GLN A 22 14.607 0.141 0.920 1.00 0.00 C ATOM 347 C GLN A 22 13.871 0.260 2.259 1.00 0.00 C ATOM 348 O GLN A 22 14.467 0.529 3.283 1.00 0.00 O ATOM 349 CB GLN A 22 15.093 1.525 0.485 1.00 0.00 C ATOM 350 CG GLN A 22 13.929 2.515 0.549 1.00 0.00 C ATOM 351 CD GLN A 22 14.400 3.891 0.077 1.00 0.00 C ATOM 352 OE1 GLN A 22 15.479 4.024 -0.465 1.00 0.00 O ATOM 353 NE2 GLN A 22 13.630 4.928 0.261 1.00 0.00 N ATOM 0 H GLN A 22 13.465 0.223 -0.883 1.00 0.00 H new ATOM 0 HA GLN A 22 15.460 -0.528 1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.904 1.858 1.133 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.492 1.481 -0.528 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.107 2.166 -0.076 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.549 2.579 1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.724 4.816 0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.934 5.851 -0.050 1.00 0.00 H new ATOM 362 N PHE A 23 12.580 0.073 2.258 1.00 0.00 N ATOM 363 CA PHE A 23 11.807 0.186 3.529 1.00 0.00 C ATOM 364 C PHE A 23 11.911 -1.117 4.334 1.00 0.00 C ATOM 365 O PHE A 23 11.574 -1.154 5.500 1.00 0.00 O ATOM 366 CB PHE A 23 10.331 0.470 3.214 1.00 0.00 C ATOM 367 CG PHE A 23 9.499 0.237 4.454 1.00 0.00 C ATOM 368 CD1 PHE A 23 9.289 1.277 5.367 1.00 0.00 C ATOM 369 CD2 PHE A 23 8.949 -1.028 4.694 1.00 0.00 C ATOM 370 CE1 PHE A 23 8.525 1.051 6.519 1.00 0.00 C ATOM 371 CE2 PHE A 23 8.187 -1.253 5.845 1.00 0.00 C ATOM 372 CZ PHE A 23 7.975 -0.214 6.758 1.00 0.00 C ATOM 0 H PHE A 23 12.026 -0.153 1.432 1.00 0.00 H new ATOM 0 HA PHE A 23 12.222 1.004 4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.212 1.498 2.871 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.989 -0.177 2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.715 2.252 5.183 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.113 -1.830 3.990 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.360 1.853 7.223 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.762 -2.229 6.029 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.387 -0.388 7.647 1.00 0.00 H new ATOM 382 N LYS A 24 12.356 -2.187 3.734 1.00 0.00 N ATOM 383 CA LYS A 24 12.445 -3.466 4.498 1.00 0.00 C ATOM 384 C LYS A 24 13.174 -3.235 5.820 1.00 0.00 C ATOM 385 O LYS A 24 13.040 -3.996 6.757 1.00 0.00 O ATOM 386 CB LYS A 24 13.178 -4.534 3.695 1.00 0.00 C ATOM 387 CG LYS A 24 14.435 -3.955 3.060 1.00 0.00 C ATOM 388 CD LYS A 24 14.704 -4.717 1.772 1.00 0.00 C ATOM 389 CE LYS A 24 16.077 -5.388 1.844 1.00 0.00 C ATOM 390 NZ LYS A 24 16.896 -4.972 0.671 1.00 0.00 N ATOM 0 H LYS A 24 12.658 -2.233 2.761 1.00 0.00 H new ATOM 0 HA LYS A 24 11.430 -3.813 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.443 -5.368 4.345 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.521 -4.930 2.920 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.303 -2.893 2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.282 -4.045 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.930 -5.468 1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.666 -4.037 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.581 -5.110 2.770 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.964 -6.472 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.829 -5.428 0.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.416 -5.258 -0.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.015 -3.939 0.679 1.00 0.00 H new ATOM 404 N ARG A 25 13.943 -2.191 5.901 1.00 0.00 N ATOM 405 CA ARG A 25 14.683 -1.905 7.163 1.00 0.00 C ATOM 406 C ARG A 25 14.184 -0.588 7.756 1.00 0.00 C ATOM 407 O ARG A 25 13.482 -0.576 8.750 1.00 0.00 O ATOM 408 CB ARG A 25 16.185 -1.792 6.877 1.00 0.00 C ATOM 409 CG ARG A 25 16.597 -2.817 5.816 1.00 0.00 C ATOM 410 CD ARG A 25 17.265 -2.098 4.641 1.00 0.00 C ATOM 411 NE ARG A 25 16.521 -0.844 4.333 1.00 0.00 N ATOM 412 CZ ARG A 25 17.127 0.146 3.736 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.385 0.077 2.458 1.00 0.00 N ATOM 414 NH2 ARG A 25 17.474 1.204 4.416 1.00 0.00 N ATOM 0 H ARG A 25 14.094 -1.520 5.148 1.00 0.00 H new ATOM 0 HA ARG A 25 14.512 -2.718 7.868 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.423 -0.785 6.533 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.751 -1.958 7.794 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.283 -3.546 6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.723 -3.368 5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.302 -1.867 4.885 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.281 -2.748 3.766 1.00 0.00 H new ATOM 0 HE ARG A 25 15.537 -0.759 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.113 -0.750 1.927 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.859 0.850 1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 25 17.272 1.258 5.414 1.00 0.00 H new ATOM 0 HH22 ARG A 25 17.948 1.978 3.949 1.00 0.00 H new