USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 17 HIS : no HD1:sc= -0.779 K(o=-0.56,f=-1.3) USER MOD Set 1.2: A 21 THR OG1 : rot 82:sc= 0.218 USER MOD Single : A 1 PHE N :NH3+ -165:sc= -0.0222 (180deg=-0.158) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -7.59! (180deg=-8.25!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.406 -0.159 0.270 1.00 0.00 N ATOM 2 CA PHE A 1 14.950 0.916 -0.656 1.00 0.00 C ATOM 3 C PHE A 1 13.810 0.392 -1.523 1.00 0.00 C ATOM 4 O PHE A 1 12.884 1.128 -1.857 1.00 0.00 O ATOM 5 CB PHE A 1 16.118 1.349 -1.545 1.00 0.00 C ATOM 6 CG PHE A 1 17.177 2.017 -0.702 1.00 0.00 C ATOM 7 CD1 PHE A 1 17.052 3.370 -0.364 1.00 0.00 C ATOM 8 CD2 PHE A 1 18.283 1.284 -0.258 1.00 0.00 C ATOM 9 CE1 PHE A 1 18.033 3.991 0.419 1.00 0.00 C ATOM 10 CE2 PHE A 1 19.266 1.905 0.523 1.00 0.00 C ATOM 11 CZ PHE A 1 19.141 3.258 0.861 1.00 0.00 C ATOM 0 H1 PHE A 1 15.993 0.256 1.022 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.579 -0.626 0.694 1.00 0.00 H new ATOM 0 H3 PHE A 1 15.965 -0.859 -0.259 1.00 0.00 H new ATOM 0 HA PHE A 1 14.598 1.771 -0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 1 16.539 0.483 -2.057 1.00 0.00 H new ATOM 0 HB3 PHE A 1 15.766 2.035 -2.316 1.00 0.00 H new ATOM 0 HD1 PHE A 1 16.198 3.935 -0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 1 18.379 0.240 -0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 1 17.935 5.034 0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 1 20.121 1.340 0.865 1.00 0.00 H new ATOM 0 HZ PHE A 1 19.900 3.736 1.463 1.00 0.00 H new ATOM 23 N PHE A 2 13.880 -0.887 -1.873 1.00 0.00 N ATOM 24 CA PHE A 2 12.841 -1.498 -2.696 1.00 0.00 C ATOM 25 C PHE A 2 11.554 -1.662 -1.893 1.00 0.00 C ATOM 26 O PHE A 2 10.479 -1.253 -2.332 1.00 0.00 O ATOM 27 CB PHE A 2 13.314 -2.862 -3.201 1.00 0.00 C ATOM 28 CG PHE A 2 14.426 -2.664 -4.204 1.00 0.00 C ATOM 29 CD1 PHE A 2 14.123 -2.509 -5.562 1.00 0.00 C ATOM 30 CD2 PHE A 2 15.758 -2.635 -3.776 1.00 0.00 C ATOM 31 CE1 PHE A 2 15.154 -2.325 -6.492 1.00 0.00 C ATOM 32 CE2 PHE A 2 16.788 -2.451 -4.706 1.00 0.00 C ATOM 33 CZ PHE A 2 16.487 -2.297 -6.064 1.00 0.00 C ATOM 0 H PHE A 2 14.636 -1.516 -1.604 1.00 0.00 H new ATOM 0 HA PHE A 2 12.642 -0.847 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 2 13.665 -3.470 -2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 2 12.485 -3.400 -3.661 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.095 -2.531 -5.892 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.991 -2.755 -2.728 1.00 0.00 H new ATOM 0 HE1 PHE A 2 14.921 -2.205 -7.540 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.816 -2.428 -4.375 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.282 -2.157 -6.781 1.00 0.00 H new ATOM 43 N HIS A 3 11.680 -2.264 -0.717 1.00 0.00 N ATOM 44 CA HIS A 3 10.531 -2.493 0.152 1.00 0.00 C ATOM 45 C HIS A 3 9.825 -1.181 0.477 1.00 0.00 C ATOM 46 O HIS A 3 8.601 -1.140 0.604 1.00 0.00 O ATOM 47 CB HIS A 3 10.977 -3.159 1.456 1.00 0.00 C ATOM 48 CG HIS A 3 11.402 -4.576 1.187 1.00 0.00 C ATOM 49 ND1 HIS A 3 12.706 -4.907 0.854 1.00 0.00 N ATOM 50 CD2 HIS A 3 10.707 -5.760 1.197 1.00 0.00 C ATOM 51 CE1 HIS A 3 12.754 -6.240 0.679 1.00 0.00 C ATOM 52 NE2 HIS A 3 11.563 -6.809 0.877 1.00 0.00 N ATOM 0 H HIS A 3 12.566 -2.603 -0.342 1.00 0.00 H new ATOM 0 HA HIS A 3 9.838 -3.148 -0.376 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.803 -2.600 1.896 1.00 0.00 H new ATOM 0 HB3 HIS A 3 10.161 -3.146 2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.655 -5.862 1.420 1.00 0.00 H new ATOM 0 HE1 HIS A 3 13.648 -6.784 0.411 1.00 0.00 H new ATOM 0 HE2 HIS A 3 11.330 -7.800 0.808 1.00 0.00 H new ATOM 60 N HIS A 4 10.601 -0.111 0.592 1.00 0.00 N ATOM 61 CA HIS A 4 10.033 1.201 0.887 1.00 0.00 C ATOM 62 C HIS A 4 9.164 1.679 -0.274 1.00 0.00 C ATOM 63 O HIS A 4 8.068 2.200 -0.072 1.00 0.00 O ATOM 64 CB HIS A 4 11.157 2.208 1.138 1.00 0.00 C ATOM 65 CG HIS A 4 10.564 3.543 1.498 1.00 0.00 C ATOM 66 ND1 HIS A 4 9.899 3.758 2.695 1.00 0.00 N ATOM 67 CD2 HIS A 4 10.526 4.741 0.829 1.00 0.00 C ATOM 68 CE1 HIS A 4 9.496 5.041 2.711 1.00 0.00 C ATOM 69 NE2 HIS A 4 9.852 5.685 1.596 1.00 0.00 N ATOM 0 H HIS A 4 11.616 -0.123 0.487 1.00 0.00 H new ATOM 0 HA HIS A 4 9.413 1.120 1.780 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.802 1.856 1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 4 11.780 2.303 0.249 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.955 4.923 -0.145 1.00 0.00 H new ATOM 0 HE1 HIS A 4 8.951 5.495 3.526 1.00 0.00 H new ATOM 0 HE2 HIS A 4 9.669 6.660 1.358 1.00 0.00 H new ATOM 77 N ILE A 5 9.670 1.501 -1.492 1.00 0.00 N ATOM 78 CA ILE A 5 8.938 1.921 -2.683 1.00 0.00 C ATOM 79 C ILE A 5 7.639 1.129 -2.827 1.00 0.00 C ATOM 80 O ILE A 5 6.584 1.696 -3.112 1.00 0.00 O ATOM 81 CB ILE A 5 9.804 1.713 -3.931 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.996 2.673 -3.897 1.00 0.00 C ATOM 83 CG2 ILE A 5 8.973 1.997 -5.188 1.00 0.00 C ATOM 84 CD1 ILE A 5 12.015 2.255 -4.957 1.00 0.00 C ATOM 0 H ILE A 5 10.576 1.072 -1.679 1.00 0.00 H new ATOM 0 HA ILE A 5 8.695 2.979 -2.579 1.00 0.00 H new ATOM 0 HB ILE A 5 10.160 0.683 -3.949 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.661 3.694 -4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.457 2.663 -2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.591 1.849 -6.074 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.121 1.318 -5.222 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.616 3.027 -5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.865 2.938 -4.934 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.359 1.241 -4.752 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.550 2.288 -5.942 1.00 0.00 H new ATOM 96 N PHE A 6 7.718 -0.182 -2.613 1.00 0.00 N ATOM 97 CA PHE A 6 6.537 -1.037 -2.711 1.00 0.00 C ATOM 98 C PHE A 6 5.566 -0.753 -1.570 1.00 0.00 C ATOM 99 O PHE A 6 4.351 -0.796 -1.748 1.00 0.00 O ATOM 100 CB PHE A 6 6.945 -2.514 -2.680 1.00 0.00 C ATOM 101 CG PHE A 6 7.636 -2.879 -3.976 1.00 0.00 C ATOM 102 CD1 PHE A 6 6.922 -2.854 -5.180 1.00 0.00 C ATOM 103 CD2 PHE A 6 8.991 -3.237 -3.973 1.00 0.00 C ATOM 104 CE1 PHE A 6 7.560 -3.188 -6.380 1.00 0.00 C ATOM 105 CE2 PHE A 6 9.629 -3.569 -5.174 1.00 0.00 C ATOM 106 CZ PHE A 6 8.914 -3.544 -6.378 1.00 0.00 C ATOM 0 H PHE A 6 8.579 -0.673 -2.373 1.00 0.00 H new ATOM 0 HA PHE A 6 6.041 -0.819 -3.657 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.610 -2.700 -1.837 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.065 -3.141 -2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.878 -2.577 -5.183 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.543 -3.257 -3.045 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.008 -3.171 -7.308 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.673 -3.845 -5.172 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.407 -3.799 -7.304 1.00 0.00 H new ATOM 116 N ARG A 7 6.115 -0.474 -0.393 1.00 0.00 N ATOM 117 CA ARG A 7 5.291 -0.200 0.779 1.00 0.00 C ATOM 118 C ARG A 7 4.374 0.994 0.524 1.00 0.00 C ATOM 119 O ARG A 7 3.191 0.961 0.863 1.00 0.00 O ATOM 120 CB ARG A 7 6.183 0.094 1.992 1.00 0.00 C ATOM 121 CG ARG A 7 5.315 0.273 3.242 1.00 0.00 C ATOM 122 CD ARG A 7 6.202 0.604 4.442 1.00 0.00 C ATOM 123 NE ARG A 7 5.413 0.591 5.669 1.00 0.00 N ATOM 124 CZ ARG A 7 4.706 1.650 6.050 1.00 0.00 C ATOM 125 NH1 ARG A 7 4.709 2.732 5.321 1.00 0.00 N ATOM 126 NH2 ARG A 7 4.008 1.607 7.153 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.120 -0.432 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 7 4.680 -1.080 0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.889 -0.722 2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.770 0.995 1.814 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.590 1.071 3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.748 -0.638 3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.013 -0.120 4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.660 1.584 4.306 1.00 0.00 H new ATOM 0 HE ARG A 7 5.404 -0.249 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.254 2.765 4.459 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.167 3.545 5.613 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.005 0.761 7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.466 2.420 7.445 1.00 0.00 H new ATOM 140 N GLY A 8 4.920 2.041 -0.084 1.00 0.00 N ATOM 141 CA GLY A 8 4.132 3.231 -0.386 1.00 0.00 C ATOM 142 C GLY A 8 3.107 2.950 -1.482 1.00 0.00 C ATOM 143 O GLY A 8 1.977 3.435 -1.431 1.00 0.00 O ATOM 0 H GLY A 8 5.896 2.091 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.621 3.571 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.793 4.038 -0.701 1.00 0.00 H new ATOM 147 N ILE A 9 3.513 2.161 -2.475 1.00 0.00 N ATOM 148 CA ILE A 9 2.619 1.821 -3.578 1.00 0.00 C ATOM 149 C ILE A 9 1.450 0.976 -3.078 1.00 0.00 C ATOM 150 O ILE A 9 0.302 1.216 -3.436 1.00 0.00 O ATOM 151 CB ILE A 9 3.390 1.070 -4.667 1.00 0.00 C ATOM 152 CG1 ILE A 9 4.391 2.025 -5.321 1.00 0.00 C ATOM 153 CG2 ILE A 9 2.414 0.550 -5.729 1.00 0.00 C ATOM 154 CD1 ILE A 9 5.353 1.232 -6.208 1.00 0.00 C ATOM 0 H ILE A 9 4.444 1.750 -2.538 1.00 0.00 H new ATOM 0 HA ILE A 9 2.221 2.743 -4.001 1.00 0.00 H new ATOM 0 HB ILE A 9 3.919 0.227 -4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.863 2.770 -5.916 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.948 2.565 -4.555 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.967 0.016 -6.502 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.697 -0.126 -5.264 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.883 1.390 -6.177 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.065 1.914 -6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.891 0.504 -5.601 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.789 0.713 -6.983 1.00 0.00 H new ATOM 166 N VAL A 10 1.758 -0.020 -2.255 1.00 0.00 N ATOM 167 CA VAL A 10 0.732 -0.908 -1.708 1.00 0.00 C ATOM 168 C VAL A 10 -0.226 -0.147 -0.790 1.00 0.00 C ATOM 169 O VAL A 10 -1.411 -0.470 -0.711 1.00 0.00 O ATOM 170 CB VAL A 10 1.388 -2.059 -0.941 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.312 -2.901 -0.251 1.00 0.00 C ATOM 172 CG2 VAL A 10 2.165 -2.944 -1.920 1.00 0.00 C ATOM 0 H VAL A 10 2.708 -0.235 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 10 0.156 -1.312 -2.541 1.00 0.00 H new ATOM 0 HB VAL A 10 2.066 -1.650 -0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.784 -3.719 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.248 -2.277 0.445 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.367 -3.308 -1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.633 -3.764 -1.376 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.481 -3.347 -2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.934 -2.351 -2.415 1.00 0.00 H new ATOM 182 N HIS A 11 0.300 0.849 -0.088 1.00 0.00 N ATOM 183 CA HIS A 11 -0.512 1.634 0.839 1.00 0.00 C ATOM 184 C HIS A 11 -1.729 2.234 0.132 1.00 0.00 C ATOM 185 O HIS A 11 -2.849 2.152 0.634 1.00 0.00 O ATOM 186 CB HIS A 11 0.333 2.759 1.440 1.00 0.00 C ATOM 187 CG HIS A 11 -0.495 3.542 2.422 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.971 2.985 3.598 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.938 4.843 2.418 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.664 3.937 4.247 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.675 5.089 3.572 1.00 0.00 N ATOM 0 H HIS A 11 1.278 1.133 -0.141 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.863 0.971 1.630 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.209 2.343 1.938 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.697 3.416 0.650 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.744 5.564 1.638 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.152 3.788 5.199 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.127 5.962 3.844 1.00 0.00 H new ATOM 199 N VAL A 12 -1.502 2.845 -1.028 1.00 0.00 N ATOM 200 CA VAL A 12 -2.592 3.466 -1.779 1.00 0.00 C ATOM 201 C VAL A 12 -3.760 2.489 -1.935 1.00 0.00 C ATOM 202 O VAL A 12 -4.915 2.896 -2.023 1.00 0.00 O ATOM 203 CB VAL A 12 -2.089 3.923 -3.168 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.636 4.390 -3.050 1.00 0.00 C ATOM 205 CG2 VAL A 12 -2.178 2.770 -4.184 1.00 0.00 C ATOM 0 H VAL A 12 -0.584 2.924 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.942 4.338 -1.226 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.717 4.743 -3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.277 4.713 -4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.577 5.222 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.018 3.568 -2.690 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.819 3.112 -5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.564 1.937 -3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.214 2.444 -4.274 1.00 0.00 H new ATOM 215 N GLY A 13 -3.439 1.200 -1.974 1.00 0.00 N ATOM 216 CA GLY A 13 -4.458 0.168 -2.123 1.00 0.00 C ATOM 217 C GLY A 13 -5.258 -0.016 -0.838 1.00 0.00 C ATOM 218 O GLY A 13 -6.451 -0.317 -0.877 1.00 0.00 O ATOM 0 H GLY A 13 -2.485 0.846 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.132 0.435 -2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.985 -0.775 -2.397 1.00 0.00 H new ATOM 222 N LYS A 14 -4.588 0.140 0.297 1.00 0.00 N ATOM 223 CA LYS A 14 -5.242 -0.037 1.588 1.00 0.00 C ATOM 224 C LYS A 14 -6.387 0.972 1.733 1.00 0.00 C ATOM 225 O LYS A 14 -7.490 0.625 2.157 1.00 0.00 O ATOM 226 CB LYS A 14 -4.215 0.162 2.722 1.00 0.00 C ATOM 227 CG LYS A 14 -4.572 -0.703 3.940 1.00 0.00 C ATOM 228 CD LYS A 14 -5.990 -0.389 4.416 1.00 0.00 C ATOM 229 CE LYS A 14 -6.199 -0.955 5.823 1.00 0.00 C ATOM 230 NZ LYS A 14 -7.625 -0.771 6.220 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.600 0.387 0.351 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.650 -1.046 1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.218 -0.098 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.186 1.212 3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.494 -1.759 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.861 -0.519 4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.153 0.689 4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.718 -0.819 3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.937 -2.013 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.544 -0.449 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.730 -0.963 7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.918 0.207 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.223 -1.428 5.680 1.00 0.00 H new ATOM 244 N THR A 15 -6.118 2.219 1.359 1.00 0.00 N ATOM 245 CA THR A 15 -7.131 3.266 1.441 1.00 0.00 C ATOM 246 C THR A 15 -8.284 2.979 0.482 1.00 0.00 C ATOM 247 O THR A 15 -9.454 3.123 0.838 1.00 0.00 O ATOM 248 CB THR A 15 -6.511 4.625 1.104 1.00 0.00 C ATOM 249 OG1 THR A 15 -5.323 4.802 1.862 1.00 0.00 O ATOM 250 CG2 THR A 15 -7.504 5.736 1.445 1.00 0.00 C ATOM 0 H THR A 15 -5.215 2.528 0.999 1.00 0.00 H new ATOM 0 HA THR A 15 -7.518 3.286 2.460 1.00 0.00 H new ATOM 0 HB THR A 15 -6.274 4.664 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.924 5.671 1.646 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.064 6.704 1.205 1.00 0.00 H new ATOM 0 HG22 THR A 15 -8.417 5.599 0.865 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.741 5.698 2.508 1.00 0.00 H new ATOM 258 N ILE A 16 -7.939 2.578 -0.737 1.00 0.00 N ATOM 259 CA ILE A 16 -8.952 2.280 -1.745 1.00 0.00 C ATOM 260 C ILE A 16 -9.816 1.110 -1.283 1.00 0.00 C ATOM 261 O ILE A 16 -11.041 1.149 -1.392 1.00 0.00 O ATOM 262 CB ILE A 16 -8.282 1.937 -3.080 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.592 3.186 -3.636 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.337 1.458 -4.082 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.707 2.797 -4.821 1.00 0.00 C ATOM 0 H ILE A 16 -6.976 2.453 -1.050 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.583 3.158 -1.881 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.548 1.147 -2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.338 3.917 -3.950 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.991 3.658 -2.859 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.855 1.216 -5.029 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.835 0.571 -3.690 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.073 2.246 -4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.216 3.687 -5.216 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.953 2.082 -4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.320 2.345 -5.600 1.00 0.00 H new ATOM 277 N HIS A 17 -9.167 0.073 -0.767 1.00 0.00 N ATOM 278 CA HIS A 17 -9.884 -1.106 -0.291 1.00 0.00 C ATOM 279 C HIS A 17 -10.768 -0.749 0.901 1.00 0.00 C ATOM 280 O HIS A 17 -11.892 -1.239 1.019 1.00 0.00 O ATOM 281 CB HIS A 17 -8.891 -2.195 0.121 1.00 0.00 C ATOM 282 CG HIS A 17 -9.647 -3.428 0.531 1.00 0.00 C ATOM 283 ND1 HIS A 17 -10.100 -4.357 -0.393 1.00 0.00 N ATOM 284 CD2 HIS A 17 -10.036 -3.902 1.759 1.00 0.00 C ATOM 285 CE1 HIS A 17 -10.731 -5.331 0.287 1.00 0.00 C ATOM 286 NE2 HIS A 17 -10.721 -5.103 1.604 1.00 0.00 N ATOM 0 H HIS A 17 -8.153 0.023 -0.667 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.512 -1.475 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.221 -2.424 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -8.270 -1.844 0.945 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.840 -3.416 2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -11.190 -6.193 -0.175 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -11.128 -5.684 2.337 1.00 0.00 H new ATOM 294 N ARG A 18 -10.254 0.104 1.779 1.00 0.00 N ATOM 295 CA ARG A 18 -11.013 0.512 2.954 1.00 0.00 C ATOM 296 C ARG A 18 -12.279 1.254 2.533 1.00 0.00 C ATOM 297 O ARG A 18 -13.364 0.994 3.057 1.00 0.00 O ATOM 298 CB ARG A 18 -10.152 1.419 3.841 1.00 0.00 C ATOM 299 CG ARG A 18 -10.920 1.783 5.116 1.00 0.00 C ATOM 300 CD ARG A 18 -10.073 2.724 5.973 1.00 0.00 C ATOM 301 NE ARG A 18 -8.921 2.015 6.526 1.00 0.00 N ATOM 302 CZ ARG A 18 -9.010 1.350 7.673 1.00 0.00 C ATOM 303 NH1 ARG A 18 -10.140 1.325 8.327 1.00 0.00 N ATOM 304 NH2 ARG A 18 -7.969 0.722 8.146 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.327 0.522 1.702 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.296 -0.378 3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.221 0.913 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.883 2.324 3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.866 2.261 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.161 0.881 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.734 3.567 5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.679 3.133 6.782 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.034 2.031 6.023 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.954 1.816 7.957 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.208 0.815 9.207 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.086 0.741 7.635 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.038 0.212 9.026 1.00 0.00 H new ATOM 318 N LEU A 19 -12.141 2.177 1.588 1.00 0.00 N ATOM 319 CA LEU A 19 -13.292 2.941 1.116 1.00 0.00 C ATOM 320 C LEU A 19 -14.283 2.035 0.391 1.00 0.00 C ATOM 321 O LEU A 19 -15.489 2.109 0.621 1.00 0.00 O ATOM 322 CB LEU A 19 -12.825 4.065 0.179 1.00 0.00 C ATOM 323 CG LEU A 19 -14.029 4.828 -0.395 1.00 0.00 C ATOM 324 CD1 LEU A 19 -14.892 5.397 0.740 1.00 0.00 C ATOM 325 CD2 LEU A 19 -13.523 5.976 -1.276 1.00 0.00 C ATOM 0 H LEU A 19 -11.257 2.413 1.138 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.794 3.378 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.178 4.753 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -12.233 3.645 -0.634 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.636 4.143 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -15.741 5.935 0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.254 4.581 1.366 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -14.295 6.080 1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.373 6.521 -1.686 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.913 6.652 -0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.923 5.572 -2.091 1.00 0.00 H new ATOM 337 N VAL A 20 -13.767 1.188 -0.494 1.00 0.00 N ATOM 338 CA VAL A 20 -14.617 0.281 -1.257 1.00 0.00 C ATOM 339 C VAL A 20 -15.268 -0.758 -0.348 1.00 0.00 C ATOM 340 O VAL A 20 -16.477 -0.981 -0.417 1.00 0.00 O ATOM 341 CB VAL A 20 -13.789 -0.423 -2.336 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.647 -1.470 -3.051 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.300 0.610 -3.355 1.00 0.00 C ATOM 0 H VAL A 20 -12.771 1.111 -0.700 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.406 0.868 -1.726 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.936 -0.915 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -14.052 -1.967 -3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -14.998 -2.208 -2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.503 -0.982 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.710 0.111 -4.124 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.157 1.100 -3.816 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.684 1.355 -2.851 1.00 0.00 H new ATOM 353 N THR A 21 -14.466 -1.382 0.507 1.00 0.00 N ATOM 354 CA THR A 21 -14.976 -2.385 1.433 1.00 0.00 C ATOM 355 C THR A 21 -15.741 -1.734 2.583 1.00 0.00 C ATOM 356 O THR A 21 -16.274 -2.424 3.451 1.00 0.00 O ATOM 357 CB THR A 21 -13.815 -3.216 1.994 1.00 0.00 C ATOM 358 OG1 THR A 21 -13.013 -3.686 0.920 1.00 0.00 O ATOM 359 CG2 THR A 21 -14.351 -4.410 2.791 1.00 0.00 C ATOM 0 H THR A 21 -13.463 -1.212 0.578 1.00 0.00 H new ATOM 0 HA THR A 21 -15.661 -3.033 0.886 1.00 0.00 H new ATOM 0 HB THR A 21 -13.218 -2.590 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.394 -2.979 0.640 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.516 -4.990 3.183 1.00 0.00 H new ATOM 0 HG22 THR A 21 -14.963 -4.050 3.618 1.00 0.00 H new ATOM 0 HG23 THR A 21 -14.957 -5.040 2.139 1.00 0.00 H new ATOM 367 N GLY A 22 -15.790 -0.406 2.587 1.00 0.00 N ATOM 368 CA GLY A 22 -16.492 0.316 3.643 1.00 0.00 C ATOM 369 C GLY A 22 -16.705 1.773 3.252 1.00 0.00 C ATOM 370 O GLY A 22 -15.723 2.494 3.179 1.00 0.00 O ATOM 0 H GLY A 22 -15.357 0.187 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -17.454 -0.158 3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.919 0.263 4.569 1.00 0.00 H new HETATM 374 N NH2 A 23 -17.988 2.156 3.012 1.00 0.00 N TER 377 NH2 A 23