USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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+ 134:sc= 0.15 (180deg=0.0157) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HE2:sc= -0.0527 K(o=-0.053,f=-0.62) USER MOD Single : A 11 HIS : no HD1:sc=-0.00855 X(o=-0.0086,f=-0.0086) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.161 (180deg=-0.9) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00205 X(o=-0.0021,f=-0.11) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -6.148 14.961 -1.736 1.00 0.00 N ATOM 2 CA PHE A 1 -4.906 15.261 -1.046 1.00 0.00 C ATOM 3 C PHE A 1 -4.099 13.987 -0.789 1.00 0.00 C ATOM 4 O PHE A 1 -4.601 12.880 -0.983 1.00 0.00 O ATOM 5 CB PHE A 1 -5.280 15.892 0.297 1.00 0.00 C ATOM 6 CG PHE A 1 -5.879 17.296 0.179 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.195 18.273 -0.474 1.00 0.00 C ATOM 8 CD2 PHE A 1 -7.094 17.565 0.728 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.751 19.575 -0.583 1.00 0.00 C ATOM 10 CE2 PHE A 1 -7.649 18.867 0.618 1.00 0.00 C ATOM 11 CZ PHE A 1 -6.965 19.845 -0.034 1.00 0.00 C ATOM 0 H1 PHE A 1 -6.931 15.470 -1.279 1.00 0.00 H new ATOM 0 H2 PHE A 1 -6.074 15.260 -2.729 1.00 0.00 H new ATOM 0 H3 PHE A 1 -6.330 13.938 -1.695 1.00 0.00 H new ATOM 0 HA PHE A 1 -4.296 15.929 -1.654 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -5.995 15.244 0.805 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.390 15.939 0.925 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -4.230 18.059 -0.909 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.636 16.789 1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -5.209 20.351 -1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -8.615 19.081 1.052 1.00 0.00 H new ATOM 0 HZ PHE A 1 -7.386 20.836 -0.116 1.00 0.00 H new ATOM 21 N PHE A 2 -2.862 14.184 -0.358 1.00 0.00 N ATOM 22 CA PHE A 2 -1.981 13.064 -0.073 1.00 0.00 C ATOM 23 C PHE A 2 -1.146 13.328 1.181 1.00 0.00 C ATOM 24 O PHE A 2 0.080 13.396 1.113 1.00 0.00 O ATOM 25 CB PHE A 2 -1.043 12.917 -1.273 1.00 0.00 C ATOM 26 CG PHE A 2 -0.033 14.057 -1.418 1.00 0.00 C ATOM 27 CD1 PHE A 2 -0.458 15.300 -1.768 1.00 0.00 C ATOM 28 CD2 PHE A 2 1.288 13.827 -1.197 1.00 0.00 C ATOM 29 CE1 PHE A 2 0.479 16.359 -1.903 1.00 0.00 C ATOM 30 CE2 PHE A 2 2.226 14.885 -1.331 1.00 0.00 C ATOM 31 CZ PHE A 2 1.801 16.129 -1.682 1.00 0.00 C ATOM 0 H PHE A 2 -2.449 15.103 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.569 12.162 0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.502 11.975 -1.184 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.640 12.857 -2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.508 15.482 -1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.625 12.839 -0.919 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.142 17.347 -2.181 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.276 14.702 -1.154 1.00 0.00 H new ATOM 0 HZ PHE A 2 2.514 16.934 -1.785 1.00 0.00 H new ATOM 41 N HIS A 3 -1.845 13.470 2.299 1.00 0.00 N ATOM 42 CA HIS A 3 -1.184 13.725 3.568 1.00 0.00 C ATOM 43 C HIS A 3 -1.244 12.469 4.439 1.00 0.00 C ATOM 44 O HIS A 3 -0.209 11.945 4.850 1.00 0.00 O ATOM 45 CB HIS A 3 -1.783 14.953 4.255 1.00 0.00 C ATOM 46 CG HIS A 3 -0.938 15.501 5.380 1.00 0.00 C ATOM 47 ND1 HIS A 3 -1.266 15.332 6.715 1.00 0.00 N ATOM 48 CD2 HIS A 3 0.224 16.214 5.358 1.00 0.00 C ATOM 49 CE1 HIS A 3 -0.336 15.921 7.452 1.00 0.00 C ATOM 50 NE2 HIS A 3 0.586 16.468 6.609 1.00 0.00 N ATOM 0 H HIS A 3 -2.862 13.413 2.352 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.133 13.955 3.395 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.932 15.736 3.511 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.767 14.694 4.646 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.760 16.520 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.312 15.961 8.531 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.417 16.987 6.893 1.00 0.00 H new ATOM 58 N HIS A 4 -2.464 12.023 4.695 1.00 0.00 N ATOM 59 CA HIS A 4 -2.672 10.838 5.510 1.00 0.00 C ATOM 60 C HIS A 4 -3.378 9.763 4.682 1.00 0.00 C ATOM 61 O HIS A 4 -4.364 9.179 5.127 1.00 0.00 O ATOM 62 CB HIS A 4 -3.427 11.189 6.794 1.00 0.00 C ATOM 63 CG HIS A 4 -4.728 11.918 6.562 1.00 0.00 C ATOM 64 ND1 HIS A 4 -5.926 11.263 6.339 1.00 0.00 N ATOM 65 CD2 HIS A 4 -5.006 13.253 6.522 1.00 0.00 C ATOM 66 CE1 HIS A 4 -6.876 12.173 6.173 1.00 0.00 C ATOM 67 NE2 HIS A 4 -6.303 13.405 6.286 1.00 0.00 N ATOM 0 H HIS A 4 -3.319 12.461 4.353 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.710 10.432 5.822 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.630 10.271 7.346 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.785 11.805 7.424 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -6.056 10.252 6.308 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.291 14.051 6.659 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.920 11.973 5.982 1.00 0.00 H new ATOM 75 N ILE A 5 -2.845 9.533 3.491 1.00 0.00 N ATOM 76 CA ILE A 5 -3.411 8.539 2.597 1.00 0.00 C ATOM 77 C ILE A 5 -2.547 7.276 2.633 1.00 0.00 C ATOM 78 O ILE A 5 -3.001 6.198 2.251 1.00 0.00 O ATOM 79 CB ILE A 5 -3.591 9.120 1.193 1.00 0.00 C ATOM 80 CG1 ILE A 5 -4.668 10.208 1.184 1.00 0.00 C ATOM 81 CG2 ILE A 5 -3.883 8.016 0.175 1.00 0.00 C ATOM 82 CD1 ILE A 5 -4.185 11.463 1.913 1.00 0.00 C ATOM 0 H ILE A 5 -2.026 10.019 3.125 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.409 8.254 2.929 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.654 9.591 0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.929 10.458 0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.574 9.832 1.660 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.007 8.457 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.053 7.309 0.156 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.798 7.494 0.456 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.969 12.220 1.892 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.948 11.214 2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.293 11.850 1.420 1.00 0.00 H new ATOM 94 N PHE A 6 -1.318 7.452 3.096 1.00 0.00 N ATOM 95 CA PHE A 6 -0.388 6.340 3.187 1.00 0.00 C ATOM 96 C PHE A 6 -0.409 5.719 4.585 1.00 0.00 C ATOM 97 O PHE A 6 0.247 4.707 4.830 1.00 0.00 O ATOM 98 CB PHE A 6 1.009 6.902 2.912 1.00 0.00 C ATOM 99 CG PHE A 6 2.066 5.832 2.633 1.00 0.00 C ATOM 100 CD1 PHE A 6 2.696 5.212 3.666 1.00 0.00 C ATOM 101 CD2 PHE A 6 2.376 5.501 1.351 1.00 0.00 C ATOM 102 CE1 PHE A 6 3.678 4.219 3.407 1.00 0.00 C ATOM 103 CE2 PHE A 6 3.358 4.509 1.092 1.00 0.00 C ATOM 104 CZ PHE A 6 3.988 3.889 2.125 1.00 0.00 C ATOM 0 H PHE A 6 -0.945 8.347 3.412 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.664 5.565 2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.956 7.577 2.058 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.326 7.496 3.769 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.450 5.475 4.684 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.875 5.993 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.178 3.726 4.228 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.605 4.247 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.735 3.134 1.927 1.00 0.00 H new ATOM 114 N ARG A 7 -1.171 6.351 5.467 1.00 0.00 N ATOM 115 CA ARG A 7 -1.286 5.874 6.834 1.00 0.00 C ATOM 116 C ARG A 7 -2.317 4.747 6.917 1.00 0.00 C ATOM 117 O ARG A 7 -2.205 3.860 7.762 1.00 0.00 O ATOM 118 CB ARG A 7 -1.699 7.004 7.779 1.00 0.00 C ATOM 119 CG ARG A 7 -0.654 7.211 8.876 1.00 0.00 C ATOM 120 CD ARG A 7 -0.998 8.426 9.741 1.00 0.00 C ATOM 121 NE ARG A 7 -0.706 8.135 11.162 1.00 0.00 N ATOM 122 CZ ARG A 7 -1.537 7.459 11.983 1.00 0.00 C ATOM 123 NH1 ARG A 7 -2.723 6.998 11.530 1.00 0.00 N ATOM 124 NH2 ARG A 7 -1.174 7.256 13.236 1.00 0.00 N ATOM 0 H ARG A 7 -1.714 7.189 5.261 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.308 5.501 7.138 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.826 7.927 7.214 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.664 6.771 8.230 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.597 6.320 9.501 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.329 7.348 8.425 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.422 9.291 9.413 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.051 8.681 9.622 1.00 0.00 H new ATOM 0 HE ARG A 7 0.179 8.466 11.545 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.996 7.160 10.561 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.345 6.488 12.157 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.277 7.608 13.571 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.790 6.747 13.869 1.00 0.00 H new ATOM 137 N GLY A 8 -3.299 4.819 6.029 1.00 0.00 N ATOM 138 CA GLY A 8 -4.348 3.815 5.992 1.00 0.00 C ATOM 139 C GLY A 8 -3.975 2.665 5.055 1.00 0.00 C ATOM 140 O GLY A 8 -4.570 1.590 5.118 1.00 0.00 O ATOM 0 H GLY A 8 -3.389 5.557 5.331 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.522 3.429 6.996 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.281 4.271 5.660 1.00 0.00 H new ATOM 144 N ILE A 9 -2.991 2.930 4.208 1.00 0.00 N ATOM 145 CA ILE A 9 -2.531 1.930 3.260 1.00 0.00 C ATOM 146 C ILE A 9 -1.515 1.014 3.944 1.00 0.00 C ATOM 147 O ILE A 9 -0.891 0.177 3.293 1.00 0.00 O ATOM 148 CB ILE A 9 -1.998 2.600 1.991 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.137 3.226 1.183 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.175 1.617 1.156 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.914 2.157 0.411 1.00 0.00 C ATOM 0 H ILE A 9 -2.500 3.823 4.159 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.361 1.301 2.937 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.330 3.409 2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.812 3.759 1.852 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.733 3.961 0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.808 2.118 0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.329 1.259 1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.800 0.772 0.868 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.718 2.629 -0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.241 1.642 -0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.337 1.438 1.112 1.00 0.00 H new ATOM 163 N VAL A 10 -1.379 1.202 5.248 1.00 0.00 N ATOM 164 CA VAL A 10 -0.449 0.404 6.027 1.00 0.00 C ATOM 165 C VAL A 10 -1.099 -0.939 6.368 1.00 0.00 C ATOM 166 O VAL A 10 -0.495 -1.992 6.172 1.00 0.00 O ATOM 167 CB VAL A 10 -0.001 1.182 7.266 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.532 0.236 8.345 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.042 2.240 6.900 1.00 0.00 C ATOM 0 H VAL A 10 -1.898 1.896 5.785 1.00 0.00 H new ATOM 0 HA VAL A 10 0.451 0.194 5.449 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.872 1.696 7.673 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.844 0.815 9.215 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.252 -0.463 8.636 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.385 -0.319 7.954 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.344 2.779 7.798 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.912 1.755 6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.614 2.941 6.183 1.00 0.00 H new ATOM 179 N HIS A 11 -2.321 -0.858 6.874 1.00 0.00 N ATOM 180 CA HIS A 11 -3.059 -2.053 7.244 1.00 0.00 C ATOM 181 C HIS A 11 -3.423 -2.843 5.984 1.00 0.00 C ATOM 182 O HIS A 11 -3.483 -4.070 6.012 1.00 0.00 O ATOM 183 CB HIS A 11 -4.280 -1.696 8.093 1.00 0.00 C ATOM 184 CG HIS A 11 -3.979 -0.761 9.239 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.011 -1.029 10.191 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.527 0.442 9.575 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.986 -0.026 11.057 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.927 0.884 10.674 1.00 0.00 N ATOM 0 H HIS A 11 -2.818 0.018 7.036 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.432 -2.694 7.864 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.034 -1.238 7.452 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.714 -2.613 8.490 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.315 0.949 9.038 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.335 0.056 11.915 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.136 1.760 11.153 1.00 0.00 H new ATOM 196 N VAL A 12 -3.657 -2.104 4.909 1.00 0.00 N ATOM 197 CA VAL A 12 -4.013 -2.719 3.642 1.00 0.00 C ATOM 198 C VAL A 12 -2.796 -3.455 3.077 1.00 0.00 C ATOM 199 O VAL A 12 -2.805 -4.680 2.963 1.00 0.00 O ATOM 200 CB VAL A 12 -4.569 -1.662 2.685 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.301 -2.316 1.511 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.483 -0.681 3.423 1.00 0.00 C ATOM 0 H VAL A 12 -3.607 -1.085 4.890 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.802 -3.457 3.785 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.727 -1.098 2.283 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.686 -1.543 0.846 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.610 -2.955 0.962 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.129 -2.916 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.865 0.060 2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.317 -1.224 3.866 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.919 -0.179 4.209 1.00 0.00 H new ATOM 212 N GLY A 13 -1.778 -2.677 2.739 1.00 0.00 N ATOM 213 CA GLY A 13 -0.557 -3.240 2.189 1.00 0.00 C ATOM 214 C GLY A 13 -0.098 -4.453 3.001 1.00 0.00 C ATOM 215 O GLY A 13 0.344 -5.452 2.436 1.00 0.00 O ATOM 0 H GLY A 13 -1.774 -1.662 2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.722 -3.533 1.152 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.227 -2.483 2.185 1.00 0.00 H new ATOM 219 N LYS A 14 -0.219 -4.327 4.315 1.00 0.00 N ATOM 220 CA LYS A 14 0.177 -5.400 5.210 1.00 0.00 C ATOM 221 C LYS A 14 -0.760 -6.593 5.015 1.00 0.00 C ATOM 222 O LYS A 14 -0.329 -7.743 5.086 1.00 0.00 O ATOM 223 CB LYS A 14 0.241 -4.898 6.654 1.00 0.00 C ATOM 224 CG LYS A 14 1.591 -4.241 6.947 1.00 0.00 C ATOM 225 CD LYS A 14 1.486 -3.272 8.127 1.00 0.00 C ATOM 226 CE LYS A 14 2.827 -2.591 8.400 1.00 0.00 C ATOM 227 NZ LYS A 14 3.371 -2.003 7.155 1.00 0.00 N ATOM 0 H LYS A 14 -0.586 -3.497 4.781 1.00 0.00 H new ATOM 0 HA LYS A 14 1.184 -5.742 4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.562 -4.182 6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.081 -5.730 7.339 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.333 -5.009 7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.939 -3.706 6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.728 -2.518 7.916 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.160 -3.811 9.017 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.700 -1.812 9.152 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.533 -3.315 8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.088 -1.288 7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.807 -2.751 6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.601 -1.556 6.617 1.00 0.00 H new ATOM 240 N THR A 15 -2.023 -6.279 4.772 1.00 0.00 N ATOM 241 CA THR A 15 -3.025 -7.311 4.566 1.00 0.00 C ATOM 242 C THR A 15 -2.630 -8.211 3.393 1.00 0.00 C ATOM 243 O THR A 15 -2.464 -9.419 3.561 1.00 0.00 O ATOM 244 CB THR A 15 -4.380 -6.625 4.375 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.280 -7.415 5.148 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.904 -6.754 2.945 1.00 0.00 C ATOM 0 H THR A 15 -2.376 -5.324 4.713 1.00 0.00 H new ATOM 0 HA THR A 15 -3.097 -7.970 5.432 1.00 0.00 H new ATOM 0 HB THR A 15 -4.294 -5.570 4.636 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.183 -7.040 5.083 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.867 -6.250 2.864 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.196 -6.295 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.023 -7.808 2.695 1.00 0.00 H new ATOM 254 N ILE A 16 -2.490 -7.589 2.232 1.00 0.00 N ATOM 255 CA ILE A 16 -2.118 -8.319 1.032 1.00 0.00 C ATOM 256 C ILE A 16 -0.889 -9.181 1.326 1.00 0.00 C ATOM 257 O ILE A 16 -0.921 -10.397 1.144 1.00 0.00 O ATOM 258 CB ILE A 16 -1.928 -7.356 -0.142 1.00 0.00 C ATOM 259 CG1 ILE A 16 -3.068 -6.339 -0.209 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.766 -8.122 -1.457 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.640 -4.995 0.385 1.00 0.00 C ATOM 0 H ILE A 16 -2.627 -6.587 2.097 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.918 -8.996 0.733 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.007 -6.796 0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.376 -6.201 -1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.933 -6.721 0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.633 -7.415 -2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.894 -8.773 -1.394 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.656 -8.724 -1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.469 -4.290 0.325 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.355 -5.132 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.790 -4.604 -0.174 1.00 0.00 H new ATOM 273 N HIS A 17 0.167 -8.517 1.775 1.00 0.00 N ATOM 274 CA HIS A 17 1.404 -9.209 2.096 1.00 0.00 C ATOM 275 C HIS A 17 1.129 -10.304 3.128 1.00 0.00 C ATOM 276 O HIS A 17 1.934 -11.215 3.301 1.00 0.00 O ATOM 277 CB HIS A 17 2.477 -8.218 2.554 1.00 0.00 C ATOM 278 CG HIS A 17 2.781 -7.134 1.549 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.267 -5.889 1.912 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.665 -7.120 0.190 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.432 -5.168 0.814 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.058 -5.932 -0.253 1.00 0.00 N ATOM 0 H HIS A 17 0.191 -7.508 1.924 1.00 0.00 H new ATOM 0 HA HIS A 17 1.796 -9.693 1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.155 -7.755 3.486 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.394 -8.766 2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.313 -7.937 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.798 -4.153 0.770 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.077 -5.639 -1.230 1.00 0.00 H new ATOM 290 N ARG A 18 -0.015 -10.177 3.786 1.00 0.00 N ATOM 291 CA ARG A 18 -0.408 -11.145 4.796 1.00 0.00 C ATOM 292 C ARG A 18 -1.059 -12.364 4.140 1.00 0.00 C ATOM 293 O ARG A 18 -1.035 -13.460 4.696 1.00 0.00 O ATOM 294 CB ARG A 18 -1.388 -10.529 5.797 1.00 0.00 C ATOM 295 CG ARG A 18 -0.856 -10.645 7.227 1.00 0.00 C ATOM 296 CD ARG A 18 -1.196 -9.394 8.040 1.00 0.00 C ATOM 297 NE ARG A 18 -0.031 -8.992 8.861 1.00 0.00 N ATOM 298 CZ ARG A 18 -0.085 -8.081 9.855 1.00 0.00 C ATOM 299 NH1 ARG A 18 -1.248 -7.469 10.163 1.00 0.00 N ATOM 300 NH2 ARG A 18 1.018 -7.797 10.524 1.00 0.00 N ATOM 0 H ARG A 18 -0.681 -9.419 3.639 1.00 0.00 H new ATOM 0 HA ARG A 18 0.492 -11.453 5.328 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.554 -9.480 5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.353 -11.030 5.722 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.285 -11.524 7.708 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.224 -10.788 7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.478 -8.581 7.371 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.054 -9.590 8.683 1.00 0.00 H new ATOM 0 HE ARG A 18 0.868 -9.431 8.663 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.096 -7.694 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.279 -6.782 10.916 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.893 -8.264 10.286 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.995 -7.111 11.278 1.00 0.00 H new ATOM 313 N LEU A 19 -1.624 -12.131 2.964 1.00 0.00 N ATOM 314 CA LEU A 19 -2.280 -13.196 2.225 1.00 0.00 C ATOM 315 C LEU A 19 -1.524 -13.446 0.919 1.00 0.00 C ATOM 316 O LEU A 19 -1.963 -14.235 0.084 1.00 0.00 O ATOM 317 CB LEU A 19 -3.763 -12.876 2.026 1.00 0.00 C ATOM 318 CG LEU A 19 -4.752 -13.839 2.686 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.710 -13.091 3.614 1.00 0.00 C ATOM 320 CD2 LEU A 19 -5.498 -14.664 1.635 1.00 0.00 C ATOM 0 H LEU A 19 -1.641 -11.220 2.505 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.252 -14.126 2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.952 -11.873 2.409 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.969 -12.852 0.956 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.188 -14.538 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.402 -13.799 4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.141 -12.586 4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.271 -12.354 3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.195 -15.340 2.131 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.049 -13.997 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.782 -15.244 1.052 1.00 0.00 H new ATOM 332 N VAL A 20 -0.401 -12.757 0.782 1.00 0.00 N ATOM 333 CA VAL A 20 0.421 -12.894 -0.409 1.00 0.00 C ATOM 334 C VAL A 20 0.698 -14.377 -0.665 1.00 0.00 C ATOM 335 O VAL A 20 0.403 -14.891 -1.742 1.00 0.00 O ATOM 336 CB VAL A 20 1.697 -12.064 -0.262 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.441 -12.424 1.026 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.604 -12.231 -1.484 1.00 0.00 C ATOM 0 H VAL A 20 -0.041 -12.102 1.476 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.104 -12.506 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 20 1.408 -11.015 -0.200 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.344 -11.819 1.106 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.798 -12.230 1.884 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.712 -13.480 1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.504 -11.630 -1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.880 -13.280 -1.592 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.074 -11.902 -2.378 1.00 0.00 H new ATOM 348 N THR A 21 1.263 -15.023 0.345 1.00 0.00 N ATOM 349 CA THR A 21 1.583 -16.436 0.243 1.00 0.00 C ATOM 350 C THR A 21 0.303 -17.274 0.226 1.00 0.00 C ATOM 351 O THR A 21 0.360 -18.503 0.221 1.00 0.00 O ATOM 352 CB THR A 21 2.526 -16.792 1.395 1.00 0.00 C ATOM 353 OG1 THR A 21 3.785 -17.002 0.762 1.00 0.00 O ATOM 354 CG2 THR A 21 2.196 -18.147 2.025 1.00 0.00 C ATOM 0 H THR A 21 1.507 -14.594 1.237 1.00 0.00 H new ATOM 0 HA THR A 21 2.092 -16.659 -0.695 1.00 0.00 H new ATOM 0 HB THR A 21 2.476 -16.015 2.158 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.456 -17.236 1.437 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.895 -18.351 2.837 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.179 -18.128 2.418 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.279 -18.929 1.270 1.00 0.00 H new ATOM 362 N GLY A 22 -0.822 -16.575 0.217 1.00 0.00 N ATOM 363 CA GLY A 22 -2.115 -17.239 0.199 1.00 0.00 C ATOM 364 C GLY A 22 -2.566 -17.523 -1.235 1.00 0.00 C ATOM 365 O GLY A 22 -3.571 -16.980 -1.693 1.00 0.00 O ATOM 0 H GLY A 22 -0.866 -15.556 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.056 -18.173 0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.855 -16.615 0.700 1.00 0.00 H new TER 369 GLY A 22