USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 Set 1.1: A 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 11 CYS SG : rot 180:sc= -4.76! USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 0.0519 (180deg=-0.1) USER MOD Single : A 10 THR OG1 : rot -56:sc= 0.647 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.045 K(o=-0.045,f=-1.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.422 -15.855 -13.018 1.00 0.00 N ATOM 2 CA MET A 1 -6.717 -16.252 -11.766 1.00 0.00 C ATOM 3 C MET A 1 -7.727 -16.339 -10.617 1.00 0.00 C ATOM 4 O MET A 1 -8.764 -15.708 -10.657 1.00 0.00 O ATOM 5 CB MET A 1 -5.649 -15.209 -11.430 1.00 0.00 C ATOM 6 CG MET A 1 -4.527 -15.274 -12.468 1.00 0.00 C ATOM 7 SD MET A 1 -2.968 -15.685 -11.645 1.00 0.00 S ATOM 8 CE MET A 1 -2.533 -17.103 -12.681 1.00 0.00 C ATOM 0 H1 MET A 1 -7.356 -16.626 -13.713 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.422 -15.663 -12.807 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.980 -14.998 -13.408 1.00 0.00 H new ATOM 0 HA MET A 1 -6.244 -17.224 -11.907 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.090 -14.212 -11.418 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.248 -15.392 -10.433 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.760 -16.023 -13.225 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.438 -14.318 -12.983 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.585 -17.522 -12.345 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.312 -17.861 -12.605 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.440 -16.781 -13.718 1.00 0.00 H new ATOM 20 N PRO A 2 -7.387 -17.123 -9.626 1.00 0.00 N ATOM 21 CA PRO A 2 -8.242 -17.323 -8.443 1.00 0.00 C ATOM 22 C PRO A 2 -8.126 -16.129 -7.492 1.00 0.00 C ATOM 23 O PRO A 2 -8.872 -15.175 -7.584 1.00 0.00 O ATOM 24 CB PRO A 2 -7.674 -18.592 -7.802 1.00 0.00 C ATOM 25 CG PRO A 2 -6.217 -18.723 -8.306 1.00 0.00 C ATOM 26 CD PRO A 2 -6.121 -17.883 -9.594 1.00 0.00 C ATOM 0 HA PRO A 2 -9.301 -17.412 -8.687 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.704 -18.524 -6.715 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.262 -19.466 -8.083 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.513 -18.363 -7.555 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.967 -19.765 -8.503 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.258 -17.218 -9.572 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.014 -18.516 -10.475 1.00 0.00 H new ATOM 34 N LEU A 3 -7.200 -16.177 -6.578 1.00 0.00 N ATOM 35 CA LEU A 3 -7.038 -15.049 -5.620 1.00 0.00 C ATOM 36 C LEU A 3 -6.169 -13.961 -6.253 1.00 0.00 C ATOM 37 O LEU A 3 -6.315 -12.790 -5.963 1.00 0.00 O ATOM 38 CB LEU A 3 -6.367 -15.566 -4.349 1.00 0.00 C ATOM 39 CG LEU A 3 -7.400 -16.287 -3.483 1.00 0.00 C ATOM 40 CD1 LEU A 3 -6.873 -17.672 -3.104 1.00 0.00 C ATOM 41 CD2 LEU A 3 -7.656 -15.474 -2.214 1.00 0.00 C ATOM 0 H LEU A 3 -6.547 -16.950 -6.452 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.014 -14.631 -5.375 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.554 -16.245 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.927 -14.737 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.330 -16.394 -4.041 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.610 -18.185 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.690 -18.252 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.942 -17.567 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.392 -15.987 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.725 -15.367 -1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.033 -14.487 -2.484 1.00 0.00 H new ATOM 53 N VAL A 4 -5.264 -14.337 -7.114 1.00 0.00 N ATOM 54 CA VAL A 4 -4.386 -13.324 -7.764 1.00 0.00 C ATOM 55 C VAL A 4 -5.240 -12.367 -8.597 1.00 0.00 C ATOM 56 O VAL A 4 -4.873 -11.231 -8.826 1.00 0.00 O ATOM 57 CB VAL A 4 -3.380 -14.032 -8.673 1.00 0.00 C ATOM 58 CG1 VAL A 4 -2.215 -13.089 -8.977 1.00 0.00 C ATOM 59 CG2 VAL A 4 -2.851 -15.284 -7.968 1.00 0.00 C ATOM 0 H VAL A 4 -5.095 -15.303 -7.396 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.852 -12.761 -6.999 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.869 -14.317 -9.604 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.498 -13.593 -9.625 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.590 -12.196 -9.477 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.725 -12.804 -8.046 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.134 -15.790 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.362 -14.998 -7.037 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.680 -15.957 -7.750 1.00 0.00 H new ATOM 69 N ASP A 5 -6.379 -12.814 -9.052 1.00 0.00 N ATOM 70 CA ASP A 5 -7.253 -11.928 -9.870 1.00 0.00 C ATOM 71 C ASP A 5 -7.752 -10.768 -9.008 1.00 0.00 C ATOM 72 O ASP A 5 -7.794 -9.634 -9.439 1.00 0.00 O ATOM 73 CB ASP A 5 -8.449 -12.728 -10.390 1.00 0.00 C ATOM 74 CG ASP A 5 -9.426 -11.787 -11.098 1.00 0.00 C ATOM 75 OD1 ASP A 5 -10.183 -11.124 -10.409 1.00 0.00 O ATOM 76 OD2 ASP A 5 -9.400 -11.746 -12.316 1.00 0.00 O ATOM 0 H ASP A 5 -6.741 -13.754 -8.892 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.684 -11.536 -10.713 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.110 -13.502 -11.078 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.949 -13.233 -9.563 1.00 0.00 H new ATOM 81 N PHE A 6 -8.129 -11.045 -7.791 1.00 0.00 N ATOM 82 CA PHE A 6 -8.625 -9.959 -6.901 1.00 0.00 C ATOM 83 C PHE A 6 -7.458 -9.052 -6.503 1.00 0.00 C ATOM 84 O PHE A 6 -7.592 -7.846 -6.427 1.00 0.00 O ATOM 85 CB PHE A 6 -9.239 -10.578 -5.646 1.00 0.00 C ATOM 86 CG PHE A 6 -10.738 -10.670 -5.809 1.00 0.00 C ATOM 87 CD1 PHE A 6 -11.283 -11.210 -6.980 1.00 0.00 C ATOM 88 CD2 PHE A 6 -11.582 -10.215 -4.789 1.00 0.00 C ATOM 89 CE1 PHE A 6 -12.672 -11.297 -7.131 1.00 0.00 C ATOM 90 CE2 PHE A 6 -12.972 -10.301 -4.940 1.00 0.00 C ATOM 91 CZ PHE A 6 -13.517 -10.842 -6.110 1.00 0.00 C ATOM 0 H PHE A 6 -8.115 -11.976 -7.374 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.378 -9.371 -7.426 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.820 -11.570 -5.475 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.994 -9.973 -4.773 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.632 -11.560 -7.767 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.162 -9.798 -3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.092 -11.715 -8.034 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.623 -9.950 -4.153 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.589 -10.909 -6.226 1.00 0.00 H new ATOM 101 N PHE A 7 -6.315 -9.623 -6.245 1.00 0.00 N ATOM 102 CA PHE A 7 -5.141 -8.796 -5.849 1.00 0.00 C ATOM 103 C PHE A 7 -4.977 -7.629 -6.826 1.00 0.00 C ATOM 104 O PHE A 7 -4.884 -6.484 -6.430 1.00 0.00 O ATOM 105 CB PHE A 7 -3.878 -9.658 -5.873 1.00 0.00 C ATOM 106 CG PHE A 7 -2.813 -9.008 -5.026 1.00 0.00 C ATOM 107 CD1 PHE A 7 -2.904 -9.054 -3.629 1.00 0.00 C ATOM 108 CD2 PHE A 7 -1.735 -8.356 -5.635 1.00 0.00 C ATOM 109 CE1 PHE A 7 -1.918 -8.447 -2.843 1.00 0.00 C ATOM 110 CE2 PHE A 7 -0.748 -7.750 -4.849 1.00 0.00 C ATOM 111 CZ PHE A 7 -0.840 -7.796 -3.453 1.00 0.00 C ATOM 0 H PHE A 7 -6.143 -10.627 -6.291 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.299 -8.406 -4.843 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.099 -10.657 -5.496 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.523 -9.775 -6.897 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.735 -9.558 -3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.665 -8.320 -6.712 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.989 -8.481 -1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.084 -7.247 -5.319 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.078 -7.329 -2.846 1.00 0.00 H new ATOM 121 N CYS A 8 -4.933 -7.910 -8.100 1.00 0.00 N ATOM 122 CA CYS A 8 -4.763 -6.814 -9.097 1.00 0.00 C ATOM 123 C CYS A 8 -6.089 -6.076 -9.292 1.00 0.00 C ATOM 124 O CYS A 8 -6.122 -4.969 -9.791 1.00 0.00 O ATOM 125 CB CYS A 8 -4.305 -7.403 -10.432 1.00 0.00 C ATOM 126 SG CYS A 8 -3.011 -6.355 -11.140 1.00 0.00 S ATOM 0 H CYS A 8 -5.007 -8.848 -8.493 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.013 -6.112 -8.732 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.928 -8.415 -10.285 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.148 -7.473 -11.119 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.619 -6.855 -12.274 1.00 0.00 H new ATOM 132 N GLU A 9 -7.183 -6.669 -8.902 1.00 0.00 N ATOM 133 CA GLU A 9 -8.489 -5.974 -9.072 1.00 0.00 C ATOM 134 C GLU A 9 -8.703 -5.019 -7.892 1.00 0.00 C ATOM 135 O GLU A 9 -9.756 -4.430 -7.740 1.00 0.00 O ATOM 136 CB GLU A 9 -9.621 -7.017 -9.155 1.00 0.00 C ATOM 137 CG GLU A 9 -10.293 -7.216 -7.789 1.00 0.00 C ATOM 138 CD GLU A 9 -11.405 -8.260 -7.917 1.00 0.00 C ATOM 139 OE1 GLU A 9 -11.304 -9.098 -8.797 1.00 0.00 O ATOM 140 OE2 GLU A 9 -12.338 -8.202 -7.133 1.00 0.00 O ATOM 0 H GLU A 9 -7.230 -7.595 -8.477 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.492 -5.395 -9.996 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.363 -6.695 -9.885 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.219 -7.967 -9.507 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.557 -7.541 -7.053 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.705 -6.272 -7.433 1.00 0.00 H new ATOM 147 N THR A 10 -7.712 -4.864 -7.053 1.00 0.00 N ATOM 148 CA THR A 10 -7.864 -3.951 -5.886 1.00 0.00 C ATOM 149 C THR A 10 -6.516 -3.306 -5.544 1.00 0.00 C ATOM 150 O THR A 10 -6.132 -3.231 -4.394 1.00 0.00 O ATOM 151 CB THR A 10 -8.365 -4.749 -4.679 1.00 0.00 C ATOM 152 OG1 THR A 10 -8.613 -3.861 -3.597 1.00 0.00 O ATOM 153 CG2 THR A 10 -7.308 -5.774 -4.268 1.00 0.00 C ATOM 0 H THR A 10 -6.807 -5.329 -7.127 1.00 0.00 H new ATOM 0 HA THR A 10 -8.581 -3.169 -6.136 1.00 0.00 H new ATOM 0 HB THR A 10 -9.287 -5.268 -4.943 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.802 -3.346 -3.404 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.666 -6.341 -3.409 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.118 -6.454 -5.098 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.385 -5.258 -4.003 1.00 0.00 H new ATOM 161 N CYS A 11 -5.801 -2.824 -6.527 1.00 0.00 N ATOM 162 CA CYS A 11 -4.489 -2.171 -6.230 1.00 0.00 C ATOM 163 C CYS A 11 -4.682 -0.655 -6.206 1.00 0.00 C ATOM 164 O CYS A 11 -5.496 -0.111 -6.926 1.00 0.00 O ATOM 165 CB CYS A 11 -3.421 -2.521 -7.284 1.00 0.00 C ATOM 166 SG CYS A 11 -4.077 -3.630 -8.559 1.00 0.00 S ATOM 0 H CYS A 11 -6.064 -2.853 -7.512 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.143 -2.537 -5.263 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.056 -1.606 -7.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.568 -2.992 -6.796 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.144 -3.896 -9.424 1.00 0.00 H new ATOM 172 N SER A 12 -3.941 0.032 -5.380 1.00 0.00 N ATOM 173 CA SER A 12 -4.089 1.516 -5.309 1.00 0.00 C ATOM 174 C SER A 12 -2.710 2.188 -5.304 1.00 0.00 C ATOM 175 O SER A 12 -2.603 3.398 -5.323 1.00 0.00 O ATOM 176 CB SER A 12 -4.844 1.894 -4.033 1.00 0.00 C ATOM 177 OG SER A 12 -6.162 1.363 -4.094 1.00 0.00 O ATOM 0 H SER A 12 -3.242 -0.367 -4.753 1.00 0.00 H new ATOM 0 HA SER A 12 -4.646 1.857 -6.181 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.322 1.504 -3.159 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.881 2.978 -3.926 1.00 0.00 H new ATOM 0 HG SER A 12 -6.649 1.601 -3.278 1.00 0.00 H new ATOM 183 N LYS A 13 -1.654 1.421 -5.289 1.00 0.00 N ATOM 184 CA LYS A 13 -0.293 2.033 -5.294 1.00 0.00 C ATOM 185 C LYS A 13 0.774 0.968 -5.602 1.00 0.00 C ATOM 186 O LYS A 13 1.721 0.797 -4.866 1.00 0.00 O ATOM 187 CB LYS A 13 -0.021 2.695 -3.940 1.00 0.00 C ATOM 188 CG LYS A 13 0.325 1.646 -2.878 1.00 0.00 C ATOM 189 CD LYS A 13 -0.636 0.463 -2.964 1.00 0.00 C ATOM 190 CE LYS A 13 -2.055 0.947 -2.670 1.00 0.00 C ATOM 191 NZ LYS A 13 -2.563 0.279 -1.439 1.00 0.00 N ATOM 0 H LYS A 13 -1.673 0.401 -5.274 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.247 2.793 -6.074 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.800 3.405 -4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.897 3.262 -3.625 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.349 1.301 -3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.273 2.093 -1.885 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.590 0.013 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.347 -0.309 -2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.062 2.029 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.709 0.724 -3.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.529 0.608 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.571 -0.751 -1.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.944 0.513 -0.637 1.00 0.00 H new ATOM 205 N PRO A 14 0.597 0.299 -6.708 1.00 0.00 N ATOM 206 CA PRO A 14 1.533 -0.743 -7.167 1.00 0.00 C ATOM 207 C PRO A 14 2.825 -0.104 -7.686 1.00 0.00 C ATOM 208 O PRO A 14 3.742 -0.784 -8.102 1.00 0.00 O ATOM 209 CB PRO A 14 0.766 -1.445 -8.292 1.00 0.00 C ATOM 210 CG PRO A 14 -0.301 -0.438 -8.778 1.00 0.00 C ATOM 211 CD PRO A 14 -0.547 0.528 -7.605 1.00 0.00 C ATOM 0 HA PRO A 14 1.836 -1.432 -6.379 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.436 -1.725 -9.105 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.300 -2.363 -7.932 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.046 0.101 -9.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.221 -0.951 -9.059 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.588 1.564 -7.943 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.493 0.318 -7.107 1.00 0.00 H new ATOM 219 N TRP A 15 2.907 1.199 -7.653 1.00 0.00 N ATOM 220 CA TRP A 15 4.146 1.884 -8.132 1.00 0.00 C ATOM 221 C TRP A 15 4.992 2.272 -6.921 1.00 0.00 C ATOM 222 O TRP A 15 6.206 2.270 -6.969 1.00 0.00 O ATOM 223 CB TRP A 15 3.800 3.157 -8.920 1.00 0.00 C ATOM 224 CG TRP A 15 2.333 3.431 -8.864 1.00 0.00 C ATOM 225 CD1 TRP A 15 1.719 4.263 -7.991 1.00 0.00 C ATOM 226 CD2 TRP A 15 1.296 2.879 -9.706 1.00 0.00 C ATOM 227 NE1 TRP A 15 0.359 4.254 -8.254 1.00 0.00 N ATOM 228 CE2 TRP A 15 0.051 3.412 -9.307 1.00 0.00 C ATOM 229 CE3 TRP A 15 1.326 1.973 -10.769 1.00 0.00 C ATOM 230 CZ2 TRP A 15 -1.134 3.054 -9.951 1.00 0.00 C ATOM 231 CZ3 TRP A 15 0.139 1.605 -11.424 1.00 0.00 C ATOM 232 CH2 TRP A 15 -1.091 2.146 -11.014 1.00 0.00 C ATOM 0 H TRP A 15 2.171 1.820 -7.316 1.00 0.00 H new ATOM 0 HA TRP A 15 4.691 1.204 -8.786 1.00 0.00 H new ATOM 0 HB2 TRP A 15 4.349 4.005 -8.510 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.115 3.045 -9.958 1.00 0.00 H new ATOM 0 HD1 TRP A 15 2.208 4.838 -7.218 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.329 4.800 -7.736 1.00 0.00 H new ATOM 0 HE3 TRP A 15 2.268 1.553 -11.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.076 3.474 -9.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.172 0.904 -12.245 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.002 1.861 -11.519 1.00 0.00 H new ATOM 243 N LEU A 16 4.353 2.608 -5.834 1.00 0.00 N ATOM 244 CA LEU A 16 5.106 3.004 -4.613 1.00 0.00 C ATOM 245 C LEU A 16 5.972 1.849 -4.140 1.00 0.00 C ATOM 246 O LEU A 16 6.842 2.009 -3.306 1.00 0.00 O ATOM 247 CB LEU A 16 4.130 3.355 -3.498 1.00 0.00 C ATOM 248 CG LEU A 16 3.109 4.375 -3.996 1.00 0.00 C ATOM 249 CD1 LEU A 16 2.204 4.792 -2.835 1.00 0.00 C ATOM 250 CD2 LEU A 16 3.843 5.601 -4.538 1.00 0.00 C ATOM 0 H LEU A 16 3.337 2.625 -5.740 1.00 0.00 H new ATOM 0 HA LEU A 16 5.730 3.865 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.619 2.455 -3.155 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.672 3.759 -2.643 1.00 0.00 H new ATOM 0 HG LEU A 16 2.504 3.934 -4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.473 5.520 -3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.685 3.916 -2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.808 5.237 -2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.117 6.332 -4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.445 6.045 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.491 5.302 -5.362 1.00 0.00 H new ATOM 262 N VAL A 17 5.738 0.682 -4.652 1.00 0.00 N ATOM 263 CA VAL A 17 6.543 -0.486 -4.217 1.00 0.00 C ATOM 264 C VAL A 17 8.022 -0.224 -4.504 1.00 0.00 C ATOM 265 O VAL A 17 8.892 -0.919 -4.020 1.00 0.00 O ATOM 266 CB VAL A 17 6.086 -1.736 -4.970 1.00 0.00 C ATOM 267 CG1 VAL A 17 6.242 -1.511 -6.475 1.00 0.00 C ATOM 268 CG2 VAL A 17 6.942 -2.929 -4.542 1.00 0.00 C ATOM 0 H VAL A 17 5.024 0.484 -5.353 1.00 0.00 H new ATOM 0 HA VAL A 17 6.405 -0.641 -3.147 1.00 0.00 H new ATOM 0 HB VAL A 17 5.040 -1.937 -4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.916 -2.402 -7.012 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.633 -0.660 -6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.288 -1.310 -6.706 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.617 -3.821 -5.078 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.988 -2.728 -4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.832 -3.090 -3.470 1.00 0.00 H new ATOM 278 N GLY A 18 8.309 0.775 -5.290 1.00 0.00 N ATOM 279 CA GLY A 18 9.729 1.084 -5.615 1.00 0.00 C ATOM 280 C GLY A 18 10.478 1.501 -4.353 1.00 0.00 C ATOM 281 O GLY A 18 11.491 0.921 -4.016 1.00 0.00 O ATOM 0 H GLY A 18 7.621 1.392 -5.722 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.207 0.211 -6.059 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.775 1.883 -6.355 1.00 0.00 H new ATOM 285 N TRP A 19 10.009 2.494 -3.637 1.00 0.00 N ATOM 286 CA TRP A 19 10.752 2.880 -2.410 1.00 0.00 C ATOM 287 C TRP A 19 10.327 1.986 -1.244 1.00 0.00 C ATOM 288 O TRP A 19 10.650 2.242 -0.101 1.00 0.00 O ATOM 289 CB TRP A 19 10.569 4.366 -2.061 1.00 0.00 C ATOM 290 CG TRP A 19 9.154 4.833 -2.191 1.00 0.00 C ATOM 291 CD1 TRP A 19 8.715 5.707 -3.126 1.00 0.00 C ATOM 292 CD2 TRP A 19 8.007 4.522 -1.352 1.00 0.00 C ATOM 293 NE1 TRP A 19 7.373 5.955 -2.913 1.00 0.00 N ATOM 294 CE2 TRP A 19 6.890 5.245 -1.833 1.00 0.00 C ATOM 295 CE3 TRP A 19 7.826 3.692 -0.235 1.00 0.00 C ATOM 296 CZ2 TRP A 19 5.640 5.151 -1.222 1.00 0.00 C ATOM 297 CZ3 TRP A 19 6.567 3.591 0.377 1.00 0.00 C ATOM 298 CH2 TRP A 19 5.476 4.318 -0.115 1.00 0.00 C ATOM 0 H TRP A 19 9.170 3.036 -3.844 1.00 0.00 H new ATOM 0 HA TRP A 19 11.815 2.735 -2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 19 10.909 4.537 -1.039 1.00 0.00 H new ATOM 0 HB3 TRP A 19 11.204 4.966 -2.713 1.00 0.00 H new ATOM 0 HD1 TRP A 19 9.316 6.140 -3.911 1.00 0.00 H new ATOM 0 HE1 TRP A 19 6.809 6.585 -3.483 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.660 3.128 0.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 4.804 5.719 -1.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.439 2.947 1.235 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.510 4.234 0.361 1.00 0.00 H new ATOM 309 N TRP A 20 9.647 0.908 -1.533 1.00 0.00 N ATOM 310 CA TRP A 20 9.248 -0.037 -0.454 1.00 0.00 C ATOM 311 C TRP A 20 10.419 -0.983 -0.218 1.00 0.00 C ATOM 312 O TRP A 20 10.683 -1.409 0.890 1.00 0.00 O ATOM 313 CB TRP A 20 8.044 -0.865 -0.898 1.00 0.00 C ATOM 314 CG TRP A 20 6.773 -0.236 -0.453 1.00 0.00 C ATOM 315 CD1 TRP A 20 6.673 0.834 0.342 1.00 0.00 C ATOM 316 CD2 TRP A 20 5.416 -0.631 -0.777 1.00 0.00 C ATOM 317 NE1 TRP A 20 5.335 1.130 0.525 1.00 0.00 N ATOM 318 CE2 TRP A 20 4.520 0.249 -0.143 1.00 0.00 C ATOM 319 CE3 TRP A 20 4.892 -1.660 -1.553 1.00 0.00 C ATOM 320 CZ2 TRP A 20 3.138 0.111 -0.276 1.00 0.00 C ATOM 321 CZ3 TRP A 20 3.504 -1.815 -1.699 1.00 0.00 C ATOM 322 CH2 TRP A 20 2.626 -0.928 -1.059 1.00 0.00 C ATOM 0 H TRP A 20 9.351 0.642 -2.472 1.00 0.00 H new ATOM 0 HA TRP A 20 8.988 0.517 0.448 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.045 -0.962 -1.984 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.119 -1.872 -0.488 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.502 1.378 0.771 1.00 0.00 H new ATOM 0 HE1 TRP A 20 4.994 1.909 1.088 1.00 0.00 H new ATOM 0 HE3 TRP A 20 5.561 -2.348 -2.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 2.471 0.800 0.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.112 -2.618 -2.305 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.558 -1.047 -1.171 1.00 0.00 H new ATOM 333 N ASP A 21 11.121 -1.313 -1.267 1.00 0.00 N ATOM 334 CA ASP A 21 12.286 -2.229 -1.134 1.00 0.00 C ATOM 335 C ASP A 21 13.259 -1.643 -0.109 1.00 0.00 C ATOM 336 O ASP A 21 13.590 -2.269 0.878 1.00 0.00 O ATOM 337 CB ASP A 21 12.976 -2.368 -2.498 1.00 0.00 C ATOM 338 CG ASP A 21 14.398 -2.907 -2.313 1.00 0.00 C ATOM 339 OD1 ASP A 21 15.278 -2.112 -2.029 1.00 0.00 O ATOM 340 OD2 ASP A 21 14.580 -4.104 -2.459 1.00 0.00 O ATOM 0 H ASP A 21 10.936 -0.985 -2.215 1.00 0.00 H new ATOM 0 HA ASP A 21 11.958 -3.213 -0.800 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.404 -3.040 -3.137 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.007 -1.401 -2.999 1.00 0.00 H new ATOM 345 N GLN A 22 13.713 -0.439 -0.330 1.00 0.00 N ATOM 346 CA GLN A 22 14.654 0.192 0.638 1.00 0.00 C ATOM 347 C GLN A 22 13.885 0.593 1.900 1.00 0.00 C ATOM 348 O GLN A 22 14.455 1.068 2.862 1.00 0.00 O ATOM 349 CB GLN A 22 15.278 1.437 0.003 1.00 0.00 C ATOM 350 CG GLN A 22 14.216 2.530 -0.125 1.00 0.00 C ATOM 351 CD GLN A 22 14.879 3.836 -0.567 1.00 0.00 C ATOM 352 OE1 GLN A 22 16.024 4.089 -0.243 1.00 0.00 O ATOM 353 NE2 GLN A 22 14.205 4.681 -1.297 1.00 0.00 N ATOM 0 H GLN A 22 13.473 0.134 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 22 15.441 -0.515 0.899 1.00 0.00 H new ATOM 0 HB2 GLN A 22 16.109 1.792 0.613 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.684 1.193 -0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.457 2.232 -0.849 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.708 2.672 0.829 1.00 0.00 H new ATOM 0 HE21 GLN A 22 13.245 4.468 -1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 22 14.638 5.555 -1.597 1.00 0.00 H new ATOM 362 N PHE A 23 12.592 0.408 1.898 1.00 0.00 N ATOM 363 CA PHE A 23 11.776 0.778 3.090 1.00 0.00 C ATOM 364 C PHE A 23 11.767 -0.378 4.093 1.00 0.00 C ATOM 365 O PHE A 23 11.295 -0.239 5.203 1.00 0.00 O ATOM 366 CB PHE A 23 10.334 1.057 2.656 1.00 0.00 C ATOM 367 CG PHE A 23 9.448 1.080 3.881 1.00 0.00 C ATOM 368 CD1 PHE A 23 9.539 2.138 4.792 1.00 0.00 C ATOM 369 CD2 PHE A 23 8.557 0.027 4.117 1.00 0.00 C ATOM 370 CE1 PHE A 23 8.737 2.144 5.938 1.00 0.00 C ATOM 371 CE2 PHE A 23 7.753 0.034 5.260 1.00 0.00 C ATOM 372 CZ PHE A 23 7.842 1.092 6.173 1.00 0.00 C ATOM 0 H PHE A 23 12.064 0.015 1.119 1.00 0.00 H new ATOM 0 HA PHE A 23 12.209 1.666 3.552 1.00 0.00 H new ATOM 0 HB2 PHE A 23 10.276 2.011 2.132 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.995 0.290 1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 23 10.228 2.950 4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.491 -0.791 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.808 2.960 6.642 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.063 -0.777 5.439 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.222 1.097 7.057 1.00 0.00 H new ATOM 382 N LYS A 24 12.265 -1.519 3.715 1.00 0.00 N ATOM 383 CA LYS A 24 12.256 -2.672 4.654 1.00 0.00 C ATOM 384 C LYS A 24 12.952 -2.290 5.961 1.00 0.00 C ATOM 385 O LYS A 24 12.820 -2.962 6.964 1.00 0.00 O ATOM 386 CB LYS A 24 12.959 -3.860 4.007 1.00 0.00 C ATOM 387 CG LYS A 24 14.303 -3.411 3.447 1.00 0.00 C ATOM 388 CD LYS A 24 15.402 -4.234 4.104 1.00 0.00 C ATOM 389 CE LYS A 24 16.704 -4.084 3.313 1.00 0.00 C ATOM 390 NZ LYS A 24 16.902 -5.285 2.453 1.00 0.00 N ATOM 0 H LYS A 24 12.677 -1.703 2.800 1.00 0.00 H new ATOM 0 HA LYS A 24 11.225 -2.947 4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.105 -4.653 4.740 1.00 0.00 H new ATOM 0 HB3 LYS A 24 12.340 -4.273 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.326 -3.544 2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.458 -2.350 3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.550 -3.905 5.132 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.109 -5.283 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.667 -3.185 2.698 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.546 -3.969 3.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.786 -5.185 1.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.955 -6.135 3.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.103 -5.375 1.793 1.00 0.00 H new ATOM 404 N ARG A 25 13.680 -1.210 5.963 1.00 0.00 N ATOM 405 CA ARG A 25 14.370 -0.781 7.212 1.00 0.00 C ATOM 406 C ARG A 25 13.784 0.554 7.673 1.00 0.00 C ATOM 407 O ARG A 25 13.082 0.620 8.662 1.00 0.00 O ATOM 408 CB ARG A 25 15.871 -0.604 6.959 1.00 0.00 C ATOM 409 CG ARG A 25 16.377 -1.664 5.976 1.00 0.00 C ATOM 410 CD ARG A 25 17.376 -1.019 5.016 1.00 0.00 C ATOM 411 NE ARG A 25 16.637 -0.224 3.996 1.00 0.00 N ATOM 412 CZ ARG A 25 17.294 0.447 3.091 1.00 0.00 C ATOM 413 NH1 ARG A 25 17.903 -0.184 2.125 1.00 0.00 N ATOM 414 NH2 ARG A 25 17.341 1.751 3.151 1.00 0.00 N ATOM 0 H ARG A 25 13.828 -0.605 5.155 1.00 0.00 H new ATOM 0 HA ARG A 25 14.225 -1.544 7.977 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.064 0.392 6.560 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.416 -0.682 7.900 1.00 0.00 H new ATOM 0 HG2 ARG A 25 16.851 -2.483 6.517 1.00 0.00 H new ATOM 0 HG3 ARG A 25 15.542 -2.090 5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.063 -0.377 5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.978 -1.787 4.529 1.00 0.00 H new ATOM 0 HE ARG A 25 15.617 -0.204 4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.865 -1.202 2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 25 18.417 0.341 1.417 1.00 0.00 H new ATOM 0 HH21 ARG A 25 16.864 2.244 3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 25 17.855 2.276 2.443 1.00 0.00 H new HETATM 428 N NH2 A 26 14.049 1.632 6.988 1.00 0.00 N TER 431 NH2 A 26