USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 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 PHE N :NH3+ -109:sc= 0.893 (180deg=0.184) USER MOD Single : A 3 HIS : no HD1:sc= -0.0891 X(o=-0.089,f=-0.27) USER MOD Single : A 4 HIS : no HD1:sc= -0.345 X(o=-0.34,f=-0.11) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.225 K(o=-0.22,f=-0.92) USER MOD Single : A 21 THR OG1 : rot 89:sc= 0.874 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.955 15.256 6.133 1.00 0.00 N ATOM 2 CA PHE A 1 2.190 13.834 5.752 1.00 0.00 C ATOM 3 C PHE A 1 1.017 13.309 4.921 1.00 0.00 C ATOM 4 O PHE A 1 0.704 12.136 4.943 1.00 0.00 O ATOM 5 CB PHE A 1 2.289 13.079 7.078 1.00 0.00 C ATOM 6 CG PHE A 1 1.170 13.515 7.994 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.099 12.940 7.868 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.403 14.493 8.967 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.138 13.344 8.716 1.00 0.00 C ATOM 10 CE2 PHE A 1 0.366 14.897 9.816 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.904 14.324 9.689 1.00 0.00 C ATOM 0 H1 PHE A 1 2.604 15.870 5.601 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.973 15.517 5.912 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.124 15.375 7.152 1.00 0.00 H new ATOM 0 HA PHE A 1 3.088 13.712 5.146 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.231 12.005 6.902 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.253 13.273 7.547 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.278 12.185 7.117 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.383 14.936 9.063 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.118 12.901 8.620 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.546 15.650 10.569 1.00 0.00 H new ATOM 0 HZ PHE A 1 -1.705 14.638 10.342 1.00 0.00 H new ATOM 23 N PHE A 2 0.364 14.168 4.187 1.00 0.00 N ATOM 24 CA PHE A 2 -0.788 13.716 3.355 1.00 0.00 C ATOM 25 C PHE A 2 -0.431 12.428 2.610 1.00 0.00 C ATOM 26 O PHE A 2 -1.038 11.391 2.805 1.00 0.00 O ATOM 27 CB PHE A 2 -1.033 14.858 2.370 1.00 0.00 C ATOM 28 CG PHE A 2 -2.476 14.851 1.949 1.00 0.00 C ATOM 29 CD1 PHE A 2 -3.452 15.233 2.866 1.00 0.00 C ATOM 30 CD2 PHE A 2 -2.838 14.467 0.654 1.00 0.00 C ATOM 31 CE1 PHE A 2 -4.802 15.234 2.495 1.00 0.00 C ATOM 32 CE2 PHE A 2 -4.187 14.467 0.278 1.00 0.00 C ATOM 33 CZ PHE A 2 -5.170 14.850 1.199 1.00 0.00 C ATOM 0 H PHE A 2 0.578 15.163 4.127 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.672 13.498 3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.782 15.813 2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.388 14.747 1.499 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.167 15.529 3.865 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.079 14.171 -0.055 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -5.558 15.530 3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.469 14.172 -0.722 1.00 0.00 H new ATOM 0 HZ PHE A 2 -6.211 14.849 0.910 1.00 0.00 H new ATOM 43 N HIS A 3 0.550 12.490 1.756 1.00 0.00 N ATOM 44 CA HIS A 3 0.953 11.274 0.994 1.00 0.00 C ATOM 45 C HIS A 3 1.337 10.151 1.959 1.00 0.00 C ATOM 46 O HIS A 3 1.123 8.988 1.689 1.00 0.00 O ATOM 47 CB HIS A 3 2.163 11.707 0.164 1.00 0.00 C ATOM 48 CG HIS A 3 1.942 11.330 -1.275 1.00 0.00 C ATOM 49 ND1 HIS A 3 1.438 10.094 -1.647 1.00 0.00 N ATOM 50 CD2 HIS A 3 2.152 12.017 -2.446 1.00 0.00 C ATOM 51 CE1 HIS A 3 1.362 10.073 -2.990 1.00 0.00 C ATOM 52 NE2 HIS A 3 1.785 11.221 -3.528 1.00 0.00 N ATOM 0 H HIS A 3 1.091 13.330 1.551 1.00 0.00 H new ATOM 0 HA HIS A 3 0.147 10.893 0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.311 12.783 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.067 11.229 0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.542 13.022 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.003 9.231 -3.563 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.829 11.462 -4.518 1.00 0.00 H new ATOM 60 N HIS A 4 1.899 10.492 3.087 1.00 0.00 N ATOM 61 CA HIS A 4 2.295 9.443 4.072 1.00 0.00 C ATOM 62 C HIS A 4 1.097 8.596 4.452 1.00 0.00 C ATOM 63 O HIS A 4 1.228 7.516 4.993 1.00 0.00 O ATOM 64 CB HIS A 4 2.831 10.206 5.282 1.00 0.00 C ATOM 65 CG HIS A 4 4.323 10.045 5.354 1.00 0.00 C ATOM 66 ND1 HIS A 4 5.026 10.185 6.540 1.00 0.00 N ATOM 67 CD2 HIS A 4 5.260 9.759 4.394 1.00 0.00 C ATOM 68 CE1 HIS A 4 6.329 9.985 6.265 1.00 0.00 C ATOM 69 NE2 HIS A 4 6.526 9.721 4.970 1.00 0.00 N ATOM 0 H HIS A 4 2.101 11.451 3.370 1.00 0.00 H new ATOM 0 HA HIS A 4 3.042 8.761 3.666 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.572 11.262 5.204 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.369 9.831 6.196 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.047 9.589 3.349 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.118 10.032 7.001 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.413 9.532 4.504 1.00 0.00 H new ATOM 77 N ILE A 5 -0.064 9.069 4.163 1.00 0.00 N ATOM 78 CA ILE A 5 -1.276 8.292 4.492 1.00 0.00 C ATOM 79 C ILE A 5 -1.628 7.404 3.318 1.00 0.00 C ATOM 80 O ILE A 5 -1.700 6.200 3.435 1.00 0.00 O ATOM 81 CB ILE A 5 -2.336 9.346 4.706 1.00 0.00 C ATOM 82 CG1 ILE A 5 -1.779 10.413 5.644 1.00 0.00 C ATOM 83 CG2 ILE A 5 -3.588 8.711 5.310 1.00 0.00 C ATOM 84 CD1 ILE A 5 -1.151 9.739 6.862 1.00 0.00 C ATOM 0 H ILE A 5 -0.232 9.967 3.709 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.160 7.645 5.362 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.608 9.801 3.753 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.035 11.017 5.125 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.575 11.088 5.958 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.348 9.478 5.461 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.972 7.948 4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.338 8.254 6.267 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.752 10.499 7.533 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.908 9.154 7.385 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.344 9.082 6.538 1.00 0.00 H new ATOM 96 N PHE A 6 -1.814 7.983 2.173 1.00 0.00 N ATOM 97 CA PHE A 6 -2.118 7.141 0.989 1.00 0.00 C ATOM 98 C PHE A 6 -1.038 6.075 0.912 1.00 0.00 C ATOM 99 O PHE A 6 -1.297 4.924 0.633 1.00 0.00 O ATOM 100 CB PHE A 6 -2.061 8.079 -0.217 1.00 0.00 C ATOM 101 CG PHE A 6 -3.463 8.437 -0.641 1.00 0.00 C ATOM 102 CD1 PHE A 6 -4.384 7.424 -0.925 1.00 0.00 C ATOM 103 CD2 PHE A 6 -3.840 9.779 -0.753 1.00 0.00 C ATOM 104 CE1 PHE A 6 -5.684 7.752 -1.322 1.00 0.00 C ATOM 105 CE2 PHE A 6 -5.140 10.109 -1.149 1.00 0.00 C ATOM 106 CZ PHE A 6 -6.063 9.095 -1.434 1.00 0.00 C ATOM 0 H PHE A 6 -1.770 8.988 2.004 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.091 6.652 1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.505 8.981 0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.532 7.599 -1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.091 6.388 -0.838 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.127 10.560 -0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.395 6.970 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.432 11.145 -1.235 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.067 9.349 -1.740 1.00 0.00 H new ATOM 116 N ARG A 7 0.174 6.452 1.211 1.00 0.00 N ATOM 117 CA ARG A 7 1.275 5.471 1.216 1.00 0.00 C ATOM 118 C ARG A 7 1.220 4.704 2.535 1.00 0.00 C ATOM 119 O ARG A 7 1.635 3.567 2.622 1.00 0.00 O ATOM 120 CB ARG A 7 2.548 6.305 1.121 1.00 0.00 C ATOM 121 CG ARG A 7 3.072 6.276 -0.314 1.00 0.00 C ATOM 122 CD ARG A 7 4.577 5.995 -0.303 1.00 0.00 C ATOM 123 NE ARG A 7 5.205 7.256 -0.785 1.00 0.00 N ATOM 124 CZ ARG A 7 5.846 8.026 0.050 1.00 0.00 C ATOM 125 NH1 ARG A 7 5.517 8.037 1.313 1.00 0.00 N ATOM 126 NH2 ARG A 7 6.818 8.787 -0.377 1.00 0.00 N ATOM 0 H ARG A 7 0.443 7.406 1.453 1.00 0.00 H new ATOM 0 HA ARG A 7 1.222 4.748 0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.346 7.332 1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.303 5.914 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.552 5.508 -0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.873 7.229 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.924 5.738 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.827 5.156 -0.952 1.00 0.00 H new ATOM 0 HE ARG A 7 5.134 7.518 -1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.758 7.443 1.648 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.019 8.639 1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.076 8.779 -1.364 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.319 9.389 0.276 1.00 0.00 H new ATOM 140 N GLY A 8 0.692 5.320 3.568 1.00 0.00 N ATOM 141 CA GLY A 8 0.594 4.613 4.876 1.00 0.00 C ATOM 142 C GLY A 8 -0.515 3.561 4.793 1.00 0.00 C ATOM 143 O GLY A 8 -0.400 2.479 5.334 1.00 0.00 O ATOM 0 H GLY A 8 0.329 6.273 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.545 4.139 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.379 5.325 5.673 1.00 0.00 H new ATOM 147 N ILE A 9 -1.588 3.872 4.114 1.00 0.00 N ATOM 148 CA ILE A 9 -2.709 2.895 3.989 1.00 0.00 C ATOM 149 C ILE A 9 -2.442 1.948 2.815 1.00 0.00 C ATOM 150 O ILE A 9 -2.694 0.763 2.889 1.00 0.00 O ATOM 151 CB ILE A 9 -3.951 3.752 3.728 1.00 0.00 C ATOM 152 CG1 ILE A 9 -4.456 4.338 5.049 1.00 0.00 C ATOM 153 CG2 ILE A 9 -5.053 2.890 3.107 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.303 5.030 5.780 1.00 0.00 C ATOM 0 H ILE A 9 -1.736 4.763 3.640 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.828 2.274 4.877 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.691 4.559 3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.259 5.051 4.859 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.873 3.547 5.673 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.935 3.504 2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.700 2.471 2.165 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.310 2.081 3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.666 5.446 6.720 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.515 4.306 5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.906 5.832 5.157 1.00 0.00 H new ATOM 166 N VAL A 10 -1.937 2.461 1.732 1.00 0.00 N ATOM 167 CA VAL A 10 -1.655 1.581 0.561 1.00 0.00 C ATOM 168 C VAL A 10 -0.614 0.520 0.937 1.00 0.00 C ATOM 169 O VAL A 10 -0.646 -0.594 0.452 1.00 0.00 O ATOM 170 CB VAL A 10 -1.107 2.512 -0.519 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.435 1.684 -1.617 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.259 3.319 -1.126 1.00 0.00 C ATOM 0 H VAL A 10 -1.707 3.446 1.604 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.544 1.049 0.222 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.377 3.190 -0.077 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.044 2.349 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.383 1.106 -1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.165 1.006 -2.060 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.871 3.984 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.987 2.638 -1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.740 3.909 -0.346 1.00 0.00 H new ATOM 182 N HIS A 11 0.308 0.855 1.800 1.00 0.00 N ATOM 183 CA HIS A 11 1.347 -0.138 2.203 1.00 0.00 C ATOM 184 C HIS A 11 0.787 -1.102 3.248 1.00 0.00 C ATOM 185 O HIS A 11 0.866 -2.306 3.103 1.00 0.00 O ATOM 186 CB HIS A 11 2.483 0.689 2.800 1.00 0.00 C ATOM 187 CG HIS A 11 3.496 0.998 1.731 1.00 0.00 C ATOM 188 ND1 HIS A 11 4.834 0.660 1.863 1.00 0.00 N ATOM 189 CD2 HIS A 11 3.382 1.611 0.508 1.00 0.00 C ATOM 190 CE1 HIS A 11 5.466 1.068 0.747 1.00 0.00 C ATOM 191 NE2 HIS A 11 4.627 1.654 -0.111 1.00 0.00 N ATOM 0 H HIS A 11 0.387 1.771 2.242 1.00 0.00 H new ATOM 0 HA HIS A 11 1.681 -0.742 1.359 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.090 1.614 3.222 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.955 0.142 3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.465 2.000 0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.523 0.937 0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 11 4.851 2.049 -1.025 1.00 0.00 H new ATOM 199 N VAL A 12 0.218 -0.584 4.298 1.00 0.00 N ATOM 200 CA VAL A 12 -0.348 -1.474 5.349 1.00 0.00 C ATOM 201 C VAL A 12 -1.184 -2.570 4.688 1.00 0.00 C ATOM 202 O VAL A 12 -1.201 -3.705 5.125 1.00 0.00 O ATOM 203 CB VAL A 12 -1.220 -0.561 6.212 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.335 0.438 6.958 1.00 0.00 C ATOM 205 CG2 VAL A 12 -2.193 0.195 5.321 1.00 0.00 C ATOM 0 H VAL A 12 0.120 0.416 4.475 1.00 0.00 H new ATOM 0 HA VAL A 12 0.418 -1.970 5.945 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.774 -1.163 6.932 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.958 1.088 7.573 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.366 -0.102 7.595 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.219 1.041 6.239 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.816 0.847 5.933 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.636 0.796 4.602 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.825 -0.515 4.788 1.00 0.00 H new ATOM 215 N GLY A 13 -1.863 -2.241 3.623 1.00 0.00 N ATOM 216 CA GLY A 13 -2.681 -3.265 2.917 1.00 0.00 C ATOM 217 C GLY A 13 -1.741 -4.288 2.285 1.00 0.00 C ATOM 218 O GLY A 13 -2.031 -5.467 2.231 1.00 0.00 O ATOM 0 H GLY A 13 -1.886 -1.308 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.359 -3.755 3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.298 -2.794 2.151 1.00 0.00 H new ATOM 222 N LYS A 14 -0.608 -3.843 1.817 1.00 0.00 N ATOM 223 CA LYS A 14 0.362 -4.789 1.198 1.00 0.00 C ATOM 224 C LYS A 14 1.030 -5.619 2.293 1.00 0.00 C ATOM 225 O LYS A 14 1.273 -6.799 2.132 1.00 0.00 O ATOM 226 CB LYS A 14 1.382 -3.904 0.477 1.00 0.00 C ATOM 227 CG LYS A 14 2.679 -4.685 0.245 1.00 0.00 C ATOM 228 CD LYS A 14 2.354 -6.054 -0.355 1.00 0.00 C ATOM 229 CE LYS A 14 3.018 -6.181 -1.727 1.00 0.00 C ATOM 230 NZ LYS A 14 2.915 -7.627 -2.072 1.00 0.00 N ATOM 0 H LYS A 14 -0.312 -2.867 1.836 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.110 -5.488 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.975 -3.567 -0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.586 -3.012 1.069 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.335 -4.129 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.215 -4.807 1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.707 -6.846 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.275 -6.175 -0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.514 -5.561 -2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.058 -5.856 -1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.350 -7.794 -3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.410 -8.192 -1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.914 -7.906 -2.103 1.00 0.00 H new ATOM 244 N THR A 15 1.312 -5.014 3.410 1.00 0.00 N ATOM 245 CA THR A 15 1.947 -5.774 4.520 1.00 0.00 C ATOM 246 C THR A 15 1.105 -7.016 4.821 1.00 0.00 C ATOM 247 O THR A 15 1.577 -7.978 5.392 1.00 0.00 O ATOM 248 CB THR A 15 1.945 -4.816 5.712 1.00 0.00 C ATOM 249 OG1 THR A 15 2.706 -3.660 5.388 1.00 0.00 O ATOM 250 CG2 THR A 15 2.559 -5.509 6.929 1.00 0.00 C ATOM 0 H THR A 15 1.131 -4.029 3.603 1.00 0.00 H new ATOM 0 HA THR A 15 2.956 -6.110 4.283 1.00 0.00 H new ATOM 0 HB THR A 15 0.920 -4.525 5.943 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.705 -3.044 6.150 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.557 -4.824 7.777 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.975 -6.395 7.176 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.584 -5.802 6.702 1.00 0.00 H new ATOM 258 N ILE A 16 -0.140 -6.999 4.424 1.00 0.00 N ATOM 259 CA ILE A 16 -1.017 -8.179 4.669 1.00 0.00 C ATOM 260 C ILE A 16 -0.847 -9.192 3.548 1.00 0.00 C ATOM 261 O ILE A 16 -0.785 -10.369 3.785 1.00 0.00 O ATOM 262 CB ILE A 16 -2.442 -7.626 4.692 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.683 -6.895 6.014 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.440 -8.777 4.558 1.00 0.00 C ATOM 265 CD1 ILE A 16 -3.216 -5.490 5.731 1.00 0.00 C ATOM 0 H ILE A 16 -0.586 -6.219 3.941 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.773 -8.691 5.600 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.575 -6.932 3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.396 -7.450 6.624 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.755 -6.836 6.583 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.456 -8.382 4.575 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.269 -9.299 3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.308 -9.472 5.387 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.388 -4.969 6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.487 -4.937 5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.154 -5.561 5.180 1.00 0.00 H new ATOM 277 N HIS A 17 -0.758 -8.757 2.329 1.00 0.00 N ATOM 278 CA HIS A 17 -0.577 -9.742 1.232 1.00 0.00 C ATOM 279 C HIS A 17 0.532 -10.718 1.602 1.00 0.00 C ATOM 280 O HIS A 17 0.392 -11.913 1.460 1.00 0.00 O ATOM 281 CB HIS A 17 -0.159 -8.921 0.028 1.00 0.00 C ATOM 282 CG HIS A 17 -1.361 -8.244 -0.569 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.507 -7.985 0.167 1.00 0.00 N ATOM 284 CD2 HIS A 17 -1.611 -7.766 -1.831 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.385 -7.376 -0.651 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.890 -7.218 -1.881 1.00 0.00 N ATOM 0 H HIS A 17 -0.802 -7.778 2.045 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.481 -10.320 1.040 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.580 -8.176 0.323 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.315 -9.563 -0.715 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.920 -7.808 -2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.371 -7.054 -0.349 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.350 -6.789 -2.684 1.00 0.00 H new ATOM 294 N ARG A 18 1.635 -10.221 2.083 1.00 0.00 N ATOM 295 CA ARG A 18 2.738 -11.135 2.471 1.00 0.00 C ATOM 296 C ARG A 18 2.364 -11.828 3.770 1.00 0.00 C ATOM 297 O ARG A 18 2.530 -13.023 3.922 1.00 0.00 O ATOM 298 CB ARG A 18 3.963 -10.241 2.656 1.00 0.00 C ATOM 299 CG ARG A 18 5.233 -11.071 2.458 1.00 0.00 C ATOM 300 CD ARG A 18 6.459 -10.228 2.822 1.00 0.00 C ATOM 301 NE ARG A 18 7.625 -11.121 2.577 1.00 0.00 N ATOM 302 CZ ARG A 18 8.639 -11.111 3.398 1.00 0.00 C ATOM 303 NH1 ARG A 18 8.442 -11.250 4.680 1.00 0.00 N ATOM 304 NH2 ARG A 18 9.851 -10.963 2.935 1.00 0.00 N ATOM 0 H ARG A 18 1.819 -9.227 2.223 1.00 0.00 H new ATOM 0 HA ARG A 18 2.933 -11.909 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.938 -9.419 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.956 -9.798 3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.196 -11.965 3.080 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.303 -11.406 1.423 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.515 -9.328 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.421 -9.904 3.862 1.00 0.00 H new ATOM 0 HE ARG A 18 7.631 -11.741 1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.495 -11.367 5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.235 -11.242 5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.004 -10.855 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.644 -10.955 3.576 1.00 0.00 H new ATOM 318 N LEU A 19 1.830 -11.093 4.697 1.00 0.00 N ATOM 319 CA LEU A 19 1.411 -11.721 5.971 1.00 0.00 C ATOM 320 C LEU A 19 0.284 -12.704 5.674 1.00 0.00 C ATOM 321 O LEU A 19 -0.031 -13.566 6.470 1.00 0.00 O ATOM 322 CB LEU A 19 0.914 -10.570 6.845 1.00 0.00 C ATOM 323 CG LEU A 19 2.050 -10.093 7.747 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.540 -11.259 8.605 1.00 0.00 C ATOM 325 CD2 LEU A 19 3.201 -9.581 6.879 1.00 0.00 C ATOM 0 H LEU A 19 1.666 -10.089 4.628 1.00 0.00 H new ATOM 0 HA LEU A 19 2.213 -12.268 6.467 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.562 -9.749 6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.067 -10.896 7.449 1.00 0.00 H new ATOM 0 HG LEU A 19 1.694 -9.291 8.393 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.351 -10.921 9.250 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.719 -11.629 9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.900 -12.060 7.959 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.015 -9.239 7.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.558 -10.386 6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.851 -8.753 6.263 1.00 0.00 H new ATOM 337 N VAL A 20 -0.328 -12.579 4.522 1.00 0.00 N ATOM 338 CA VAL A 20 -1.440 -13.518 4.177 1.00 0.00 C ATOM 339 C VAL A 20 -0.965 -14.560 3.160 1.00 0.00 C ATOM 340 O VAL A 20 -1.311 -15.722 3.239 1.00 0.00 O ATOM 341 CB VAL A 20 -2.568 -12.632 3.623 1.00 0.00 C ATOM 342 CG1 VAL A 20 -2.558 -12.642 2.097 1.00 0.00 C ATOM 343 CG2 VAL A 20 -3.913 -13.166 4.118 1.00 0.00 C ATOM 0 H VAL A 20 -0.110 -11.878 3.814 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.788 -14.087 5.039 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.415 -11.610 3.970 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.363 -12.009 1.724 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.602 -12.262 1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.702 -13.661 1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.718 -12.542 3.729 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.048 -14.190 3.771 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.933 -13.146 5.208 1.00 0.00 H new ATOM 353 N THR A 21 -0.172 -14.157 2.211 1.00 0.00 N ATOM 354 CA THR A 21 0.328 -15.126 1.197 1.00 0.00 C ATOM 355 C THR A 21 1.081 -16.267 1.888 1.00 0.00 C ATOM 356 O THR A 21 1.348 -17.295 1.297 1.00 0.00 O ATOM 357 CB THR A 21 1.276 -14.318 0.308 1.00 0.00 C ATOM 358 OG1 THR A 21 0.529 -13.360 -0.429 1.00 0.00 O ATOM 359 CG2 THR A 21 1.998 -15.258 -0.658 1.00 0.00 C ATOM 0 H THR A 21 0.153 -13.197 2.092 1.00 0.00 H new ATOM 0 HA THR A 21 -0.480 -15.578 0.622 1.00 0.00 H new ATOM 0 HB THR A 21 2.011 -13.806 0.930 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.453 -12.533 0.092 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.673 -14.681 -1.291 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.570 -15.992 -0.091 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.266 -15.771 -1.282 1.00 0.00 H new ATOM 367 N GLY A 22 1.425 -16.094 3.136 1.00 0.00 N ATOM 368 CA GLY A 22 2.158 -17.169 3.861 1.00 0.00 C ATOM 369 C GLY A 22 1.176 -18.263 4.286 1.00 0.00 C ATOM 370 O GLY A 22 0.237 -18.506 3.547 1.00 0.00 O ATOM 371 OXT GLY A 22 1.379 -18.837 5.343 1.00 0.00 O ATOM 0 H GLY A 22 1.230 -15.256 3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.933 -17.590 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.658 -16.755 4.737 1.00 0.00 H new TER 375 GLY A 22