USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 191 hydrogens (1 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 11 HIS : no HD1:sc= 0.134 K(o=-0.55,f=-14!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -113:sc= -0.686! (180deg=0) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0.486 K(o=0.49,f=-6.6!) USER MOD Single : A 4 HIS : no HD1:sc= -0.0197 X(o=-0.02,f=-0.078) USER MOD Single : A 15 THR OG1 : rot 94:sc= 1.05 USER MOD Single : A 17 HIS : no HE2:sc= 0.297 K(o=0.3,f=-1) USER MOD Single : A 21 THR OG1 : rot 102:sc= 0.792 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.943 2.775 14.649 1.00 0.00 N ATOM 2 CA PHE A 1 -15.220 1.881 13.692 1.00 0.00 C ATOM 3 C PHE A 1 -14.002 2.615 13.111 1.00 0.00 C ATOM 4 O PHE A 1 -12.880 2.127 13.207 1.00 0.00 O ATOM 5 CB PHE A 1 -16.188 1.453 12.571 1.00 0.00 C ATOM 6 CG PHE A 1 -15.546 0.385 11.712 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.230 0.647 10.399 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.279 -0.853 12.249 1.00 0.00 C ATOM 9 CE1 PHE A 1 -14.648 -0.328 9.624 1.00 0.00 C ATOM 10 CE2 PHE A 1 -14.698 -1.828 11.473 1.00 0.00 C ATOM 11 CZ PHE A 1 -14.382 -1.566 10.161 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.766 2.273 15.039 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.303 3.044 15.423 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.263 3.630 14.151 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.865 0.991 14.211 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -17.114 1.075 13.004 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -16.451 2.315 11.958 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.439 1.619 9.977 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.526 -1.059 13.280 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -14.400 -0.122 8.593 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -14.490 -2.800 11.894 1.00 0.00 H new ATOM 0 HZ PHE A 1 -13.925 -2.332 9.552 1.00 0.00 H new ATOM 23 N PHE A 2 -14.230 3.788 12.510 1.00 0.00 N ATOM 24 CA PHE A 2 -13.137 4.573 11.912 1.00 0.00 C ATOM 25 C PHE A 2 -12.100 5.003 12.967 1.00 0.00 C ATOM 26 O PHE A 2 -10.895 4.926 12.732 1.00 0.00 O ATOM 27 CB PHE A 2 -13.714 5.812 11.207 1.00 0.00 C ATOM 28 CG PHE A 2 -12.635 6.494 10.392 1.00 0.00 C ATOM 29 CD1 PHE A 2 -12.144 5.883 9.264 1.00 0.00 C ATOM 30 CD2 PHE A 2 -12.149 7.722 10.775 1.00 0.00 C ATOM 31 CE1 PHE A 2 -11.168 6.500 8.516 1.00 0.00 C ATOM 32 CE2 PHE A 2 -11.174 8.339 10.028 1.00 0.00 C ATOM 33 CZ PHE A 2 -10.683 7.728 8.898 1.00 0.00 C ATOM 0 H PHE A 2 -15.152 4.215 12.423 1.00 0.00 H new ATOM 0 HA PHE A 2 -12.627 3.940 11.186 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -14.541 5.520 10.559 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -14.117 6.506 11.945 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -12.524 4.918 8.964 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.533 8.202 11.663 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.783 6.019 7.629 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -10.793 9.304 10.329 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.917 8.213 8.311 1.00 0.00 H new ATOM 43 N HIS A 3 -12.583 5.463 14.123 1.00 0.00 N ATOM 44 CA HIS A 3 -11.694 5.914 15.206 1.00 0.00 C ATOM 45 C HIS A 3 -10.741 4.801 15.667 1.00 0.00 C ATOM 46 O HIS A 3 -9.567 5.055 15.920 1.00 0.00 O ATOM 47 CB HIS A 3 -12.527 6.403 16.398 1.00 0.00 C ATOM 48 CG HIS A 3 -13.109 7.755 16.092 1.00 0.00 C ATOM 49 ND1 HIS A 3 -12.336 8.904 16.061 1.00 0.00 N ATOM 50 CD2 HIS A 3 -14.391 8.157 15.811 1.00 0.00 C ATOM 51 CE1 HIS A 3 -13.151 9.934 15.771 1.00 0.00 C ATOM 52 NE2 HIS A 3 -14.415 9.535 15.608 1.00 0.00 N ATOM 0 H HIS A 3 -13.578 5.535 14.337 1.00 0.00 H new ATOM 0 HA HIS A 3 -11.089 6.732 14.814 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -13.326 5.693 16.611 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.904 6.459 17.291 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -15.250 7.505 15.756 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -12.823 10.959 15.681 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.224 10.114 15.383 1.00 0.00 H new ATOM 60 N HIS A 4 -11.249 3.571 15.752 1.00 0.00 N ATOM 61 CA HIS A 4 -10.426 2.427 16.168 1.00 0.00 C ATOM 62 C HIS A 4 -9.348 2.121 15.115 1.00 0.00 C ATOM 63 O HIS A 4 -8.204 1.813 15.449 1.00 0.00 O ATOM 64 CB HIS A 4 -11.316 1.196 16.387 1.00 0.00 C ATOM 65 CG HIS A 4 -10.506 0.090 17.008 1.00 0.00 C ATOM 66 ND1 HIS A 4 -9.838 0.254 18.212 1.00 0.00 N ATOM 67 CD2 HIS A 4 -10.243 -1.195 16.604 1.00 0.00 C ATOM 68 CE1 HIS A 4 -9.211 -0.905 18.488 1.00 0.00 C ATOM 69 NE2 HIS A 4 -9.425 -1.821 17.541 1.00 0.00 N ATOM 0 H HIS A 4 -12.219 3.339 15.541 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.928 2.679 17.104 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.155 1.452 17.033 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.735 0.864 15.437 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -10.614 -1.651 15.698 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.608 -1.073 19.368 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -9.066 -2.775 17.510 1.00 0.00 H new ATOM 77 N ILE A 5 -9.735 2.222 13.846 1.00 0.00 N ATOM 78 CA ILE A 5 -8.811 1.968 12.734 1.00 0.00 C ATOM 79 C ILE A 5 -7.657 2.980 12.730 1.00 0.00 C ATOM 80 O ILE A 5 -6.501 2.606 12.549 1.00 0.00 O ATOM 81 CB ILE A 5 -9.570 2.039 11.398 1.00 0.00 C ATOM 82 CG1 ILE A 5 -10.543 0.857 11.300 1.00 0.00 C ATOM 83 CG2 ILE A 5 -8.577 1.972 10.229 1.00 0.00 C ATOM 84 CD1 ILE A 5 -11.543 1.102 10.165 1.00 0.00 C ATOM 0 H ILE A 5 -10.680 2.477 13.558 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.390 0.971 12.863 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.122 2.978 11.351 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.992 -0.066 11.119 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.073 0.731 12.244 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.121 2.023 9.286 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.883 2.810 10.293 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.021 1.036 10.277 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.232 0.260 10.099 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.104 2.015 10.365 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.005 1.206 9.222 1.00 0.00 H new ATOM 96 N PHE A 6 -7.979 4.255 12.959 1.00 0.00 N ATOM 97 CA PHE A 6 -6.957 5.310 13.005 1.00 0.00 C ATOM 98 C PHE A 6 -5.984 5.090 14.179 1.00 0.00 C ATOM 99 O PHE A 6 -4.769 5.214 14.028 1.00 0.00 O ATOM 100 CB PHE A 6 -7.635 6.684 13.137 1.00 0.00 C ATOM 101 CG PHE A 6 -6.601 7.781 12.999 1.00 0.00 C ATOM 102 CD1 PHE A 6 -6.112 8.112 11.757 1.00 0.00 C ATOM 103 CD2 PHE A 6 -6.145 8.443 14.115 1.00 0.00 C ATOM 104 CE1 PHE A 6 -5.168 9.103 11.632 1.00 0.00 C ATOM 105 CE2 PHE A 6 -5.201 9.435 13.989 1.00 0.00 C ATOM 106 CZ PHE A 6 -4.712 9.766 12.748 1.00 0.00 C ATOM 0 H PHE A 6 -8.932 4.583 13.115 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.384 5.273 12.078 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.402 6.796 12.371 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.135 6.762 14.103 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.470 7.593 10.880 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.528 8.184 15.091 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.784 9.362 10.656 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.844 9.954 14.866 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.971 10.545 12.649 1.00 0.00 H new ATOM 116 N ARG A 7 -6.544 4.759 15.345 1.00 0.00 N ATOM 117 CA ARG A 7 -5.737 4.517 16.551 1.00 0.00 C ATOM 118 C ARG A 7 -4.846 3.277 16.383 1.00 0.00 C ATOM 119 O ARG A 7 -3.699 3.262 16.833 1.00 0.00 O ATOM 120 CB ARG A 7 -6.652 4.345 17.775 1.00 0.00 C ATOM 121 CG ARG A 7 -6.807 5.690 18.504 1.00 0.00 C ATOM 122 CD ARG A 7 -7.965 6.479 17.892 1.00 0.00 C ATOM 123 NE ARG A 7 -8.101 7.775 18.557 1.00 0.00 N ATOM 124 CZ ARG A 7 -9.056 8.638 18.221 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.891 8.343 17.263 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.157 9.778 18.848 1.00 0.00 N ATOM 0 H ARG A 7 -7.549 4.652 15.483 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.091 5.382 16.704 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.629 3.977 17.461 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.233 3.600 18.452 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.991 5.520 19.565 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.883 6.264 18.428 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.791 6.626 16.826 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.892 5.913 17.989 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.446 8.024 19.298 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.811 7.452 16.773 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.624 9.003 17.004 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.503 10.008 19.596 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.890 10.439 18.590 1.00 0.00 H new ATOM 140 N GLY A 8 -5.379 2.247 15.723 1.00 0.00 N ATOM 141 CA GLY A 8 -4.628 1.007 15.483 1.00 0.00 C ATOM 142 C GLY A 8 -3.406 1.242 14.590 1.00 0.00 C ATOM 143 O GLY A 8 -2.368 0.612 14.773 1.00 0.00 O ATOM 0 H GLY A 8 -6.326 2.244 15.345 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.306 0.588 16.436 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.282 0.271 15.016 1.00 0.00 H new ATOM 147 N ILE A 9 -3.533 2.174 13.643 1.00 0.00 N ATOM 148 CA ILE A 9 -2.419 2.507 12.739 1.00 0.00 C ATOM 149 C ILE A 9 -1.258 3.123 13.529 1.00 0.00 C ATOM 150 O ILE A 9 -0.093 2.778 13.321 1.00 0.00 O ATOM 151 CB ILE A 9 -2.895 3.479 11.647 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.862 2.753 10.703 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.690 3.987 10.843 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.611 3.774 9.841 1.00 0.00 C ATOM 0 H ILE A 9 -4.386 2.710 13.479 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.069 1.591 12.264 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.401 4.324 12.115 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.312 2.060 10.066 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.572 2.160 11.280 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.032 4.675 10.070 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.000 4.504 11.510 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.181 3.143 10.377 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.296 3.253 9.173 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.175 4.449 10.484 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.895 4.347 9.252 1.00 0.00 H new ATOM 166 N VAL A 10 -1.599 4.034 14.440 1.00 0.00 N ATOM 167 CA VAL A 10 -0.604 4.712 15.281 1.00 0.00 C ATOM 168 C VAL A 10 0.141 3.709 16.174 1.00 0.00 C ATOM 169 O VAL A 10 1.361 3.778 16.308 1.00 0.00 O ATOM 170 CB VAL A 10 -1.297 5.773 16.147 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.288 6.398 17.117 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.873 6.870 15.245 1.00 0.00 C ATOM 0 H VAL A 10 -2.561 4.323 14.617 1.00 0.00 H new ATOM 0 HA VAL A 10 0.127 5.193 14.631 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.099 5.301 16.715 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.788 7.150 17.728 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.125 5.622 17.762 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.518 6.867 16.552 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.366 7.624 15.859 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.067 7.334 14.677 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.597 6.433 14.557 1.00 0.00 H new ATOM 182 N HIS A 11 -0.599 2.767 16.762 1.00 0.00 N ATOM 183 CA HIS A 11 0.012 1.744 17.622 1.00 0.00 C ATOM 184 C HIS A 11 0.906 0.795 16.808 1.00 0.00 C ATOM 185 O HIS A 11 1.995 0.419 17.254 1.00 0.00 O ATOM 186 CB HIS A 11 -1.071 0.945 18.354 1.00 0.00 C ATOM 187 CG HIS A 11 -1.622 1.769 19.487 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.824 2.217 20.527 1.00 0.00 N ATOM 189 CD2 HIS A 11 -2.891 2.209 19.771 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.612 2.894 21.381 1.00 0.00 C ATOM 191 NE2 HIS A 11 -2.882 2.919 20.968 1.00 0.00 N ATOM 0 H HIS A 11 -1.611 2.689 16.662 1.00 0.00 H new ATOM 0 HA HIS A 11 0.636 2.254 18.356 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.870 0.677 17.663 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.655 0.013 18.737 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.763 2.031 19.159 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.261 3.360 22.290 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.675 3.363 21.431 1.00 0.00 H new ATOM 199 N VAL A 12 0.444 0.417 15.612 1.00 0.00 N ATOM 200 CA VAL A 12 1.223 -0.477 14.744 1.00 0.00 C ATOM 201 C VAL A 12 2.547 0.188 14.345 1.00 0.00 C ATOM 202 O VAL A 12 3.610 -0.424 14.452 1.00 0.00 O ATOM 203 CB VAL A 12 0.405 -0.835 13.491 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.301 -1.528 12.457 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.730 -1.788 13.882 1.00 0.00 C ATOM 0 H VAL A 12 -0.453 0.710 15.225 1.00 0.00 H new ATOM 0 HA VAL A 12 1.448 -1.392 15.291 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.003 0.080 13.061 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.712 -1.777 11.574 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.114 -0.860 12.174 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.714 -2.440 12.887 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.312 -2.044 12.996 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.310 -2.696 14.315 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.377 -1.303 14.613 1.00 0.00 H new ATOM 215 N GLY A 13 2.477 1.452 13.913 1.00 0.00 N ATOM 216 CA GLY A 13 3.682 2.202 13.524 1.00 0.00 C ATOM 217 C GLY A 13 4.603 2.422 14.723 1.00 0.00 C ATOM 218 O GLY A 13 5.819 2.292 14.617 1.00 0.00 O ATOM 0 H GLY A 13 1.607 1.976 13.823 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.217 1.658 12.745 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.394 3.164 13.101 1.00 0.00 H new ATOM 222 N LYS A 14 3.999 2.733 15.870 1.00 0.00 N ATOM 223 CA LYS A 14 4.741 2.954 17.116 1.00 0.00 C ATOM 224 C LYS A 14 5.496 1.689 17.532 1.00 0.00 C ATOM 225 O LYS A 14 6.651 1.747 17.953 1.00 0.00 O ATOM 226 CB LYS A 14 3.740 3.347 18.211 1.00 0.00 C ATOM 227 CG LYS A 14 4.461 3.664 19.527 1.00 0.00 C ATOM 228 CD LYS A 14 3.422 4.117 20.564 1.00 0.00 C ATOM 229 CE LYS A 14 2.626 2.904 21.071 1.00 0.00 C ATOM 230 NZ LYS A 14 1.286 3.360 21.553 1.00 0.00 N ATOM 0 H LYS A 14 2.989 2.839 15.964 1.00 0.00 H new ATOM 0 HA LYS A 14 5.473 3.748 16.966 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.165 4.215 17.889 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.030 2.535 18.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.994 2.784 19.887 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.204 4.446 19.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.920 4.611 21.398 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.746 4.847 20.119 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.508 2.172 20.272 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.167 2.411 21.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.224 3.228 22.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.159 4.367 21.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.541 2.803 21.087 1.00 0.00 H new ATOM 244 N THR A 15 4.824 0.547 17.393 1.00 0.00 N ATOM 245 CA THR A 15 5.411 -0.751 17.734 1.00 0.00 C ATOM 246 C THR A 15 6.593 -1.083 16.813 1.00 0.00 C ATOM 247 O THR A 15 7.642 -1.533 17.269 1.00 0.00 O ATOM 248 CB THR A 15 4.338 -1.842 17.625 1.00 0.00 C ATOM 249 OG1 THR A 15 3.168 -1.423 18.314 1.00 0.00 O ATOM 250 CG2 THR A 15 4.850 -3.140 18.252 1.00 0.00 C ATOM 0 H THR A 15 3.867 0.493 17.045 1.00 0.00 H new ATOM 0 HA THR A 15 5.784 -0.704 18.757 1.00 0.00 H new ATOM 0 HB THR A 15 4.109 -2.014 16.573 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.553 -0.994 17.683 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.083 -3.910 18.171 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.749 -3.467 17.729 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.083 -2.969 19.303 1.00 0.00 H new ATOM 258 N ILE A 16 6.407 -0.845 15.511 1.00 0.00 N ATOM 259 CA ILE A 16 7.464 -1.111 14.522 1.00 0.00 C ATOM 260 C ILE A 16 8.685 -0.214 14.773 1.00 0.00 C ATOM 261 O ILE A 16 9.825 -0.682 14.740 1.00 0.00 O ATOM 262 CB ILE A 16 6.919 -0.881 13.102 1.00 0.00 C ATOM 263 CG1 ILE A 16 5.885 -1.965 12.772 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.068 -0.952 12.087 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.076 -1.555 11.537 1.00 0.00 C ATOM 0 H ILE A 16 5.543 -0.472 15.117 1.00 0.00 H new ATOM 0 HA ILE A 16 7.779 -2.150 14.622 1.00 0.00 H new ATOM 0 HB ILE A 16 6.452 0.102 13.051 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.387 -2.915 12.590 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.218 -2.114 13.621 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.677 -0.789 11.083 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.806 -0.184 12.319 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.538 -1.934 12.138 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.344 -2.329 11.308 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.561 -0.615 11.735 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.747 -1.428 10.688 1.00 0.00 H new ATOM 277 N HIS A 17 8.437 1.072 15.025 1.00 0.00 N ATOM 278 CA HIS A 17 9.522 2.030 15.280 1.00 0.00 C ATOM 279 C HIS A 17 10.284 1.669 16.563 1.00 0.00 C ATOM 280 O HIS A 17 11.507 1.818 16.628 1.00 0.00 O ATOM 281 CB HIS A 17 8.947 3.449 15.396 1.00 0.00 C ATOM 282 CG HIS A 17 8.940 4.103 14.041 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.879 3.962 13.160 1.00 0.00 N ATOM 284 CD2 HIS A 17 9.859 4.894 13.398 1.00 0.00 C ATOM 285 CE1 HIS A 17 8.183 4.654 12.046 1.00 0.00 C ATOM 286 NE2 HIS A 17 9.378 5.241 12.138 1.00 0.00 N ATOM 0 H HIS A 17 7.501 1.476 15.059 1.00 0.00 H new ATOM 0 HA HIS A 17 10.220 1.988 14.444 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.934 3.410 15.797 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.544 4.038 16.092 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.024 3.431 13.326 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.810 5.201 13.807 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.538 4.725 11.183 1.00 0.00 H new ATOM 294 N ARG A 18 9.555 1.190 17.574 1.00 0.00 N ATOM 295 CA ARG A 18 10.173 0.795 18.846 1.00 0.00 C ATOM 296 C ARG A 18 11.095 -0.419 18.659 1.00 0.00 C ATOM 297 O ARG A 18 12.196 -0.457 19.204 1.00 0.00 O ATOM 298 CB ARG A 18 9.079 0.475 19.880 1.00 0.00 C ATOM 299 CG ARG A 18 9.711 -0.008 21.200 1.00 0.00 C ATOM 300 CD ARG A 18 10.490 1.134 21.866 1.00 0.00 C ATOM 301 NE ARG A 18 11.906 1.070 21.480 1.00 0.00 N ATOM 302 CZ ARG A 18 12.828 1.823 22.069 1.00 0.00 C ATOM 303 NH1 ARG A 18 12.487 2.648 23.020 1.00 0.00 N ATOM 304 NH2 ARG A 18 14.076 1.736 21.697 1.00 0.00 N ATOM 0 H ARG A 18 8.543 1.066 17.539 1.00 0.00 H new ATOM 0 HA ARG A 18 10.779 1.626 19.206 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.472 1.362 20.063 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.412 -0.292 19.487 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.933 -0.368 21.873 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.378 -0.848 21.006 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.067 2.094 21.570 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.397 1.065 22.950 1.00 0.00 H new ATOM 0 HE ARG A 18 12.189 0.429 20.739 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.512 2.715 23.312 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.195 3.226 23.472 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.343 1.090 20.954 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.784 2.314 22.149 1.00 0.00 H new ATOM 318 N LEU A 19 10.634 -1.406 17.889 1.00 0.00 N ATOM 319 CA LEU A 19 11.426 -2.618 17.640 1.00 0.00 C ATOM 320 C LEU A 19 12.701 -2.303 16.846 1.00 0.00 C ATOM 321 O LEU A 19 13.776 -2.816 17.153 1.00 0.00 O ATOM 322 CB LEU A 19 10.582 -3.647 16.873 1.00 0.00 C ATOM 323 CG LEU A 19 9.494 -4.219 17.788 1.00 0.00 C ATOM 324 CD1 LEU A 19 8.485 -5.003 16.948 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.131 -5.159 18.816 1.00 0.00 C ATOM 0 H LEU A 19 9.724 -1.394 17.429 1.00 0.00 H new ATOM 0 HA LEU A 19 11.720 -3.029 18.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.126 -3.178 16.001 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.220 -4.451 16.506 1.00 0.00 H new ATOM 0 HG LEU A 19 8.989 -3.402 18.303 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.710 -5.411 17.597 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.030 -4.339 16.213 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.995 -5.818 16.435 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.356 -5.565 19.466 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.636 -5.975 18.299 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.855 -4.606 19.415 1.00 0.00 H new ATOM 337 N VAL A 20 12.563 -1.456 15.828 1.00 0.00 N ATOM 338 CA VAL A 20 13.703 -1.063 14.989 1.00 0.00 C ATOM 339 C VAL A 20 14.698 -0.192 15.771 1.00 0.00 C ATOM 340 O VAL A 20 15.911 -0.394 15.697 1.00 0.00 O ATOM 341 CB VAL A 20 13.193 -0.295 13.758 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.375 0.280 12.971 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.403 -1.242 12.850 1.00 0.00 C ATOM 0 H VAL A 20 11.677 -1.027 15.561 1.00 0.00 H new ATOM 0 HA VAL A 20 14.223 -1.967 14.672 1.00 0.00 H new ATOM 0 HB VAL A 20 12.550 0.518 14.093 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.004 0.822 12.101 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.940 0.960 13.608 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.023 -0.532 12.643 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.043 -0.695 11.979 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.049 -2.058 12.525 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.554 -1.649 13.399 1.00 0.00 H new ATOM 353 N THR A 21 14.168 0.779 16.515 1.00 0.00 N ATOM 354 CA THR A 21 14.997 1.694 17.313 1.00 0.00 C ATOM 355 C THR A 21 15.574 1.006 18.555 1.00 0.00 C ATOM 356 O THR A 21 14.828 0.479 19.379 1.00 0.00 O ATOM 357 CB THR A 21 14.146 2.890 17.760 1.00 0.00 C ATOM 358 OG1 THR A 21 13.343 3.331 16.675 1.00 0.00 O ATOM 359 CG2 THR A 21 15.056 4.035 18.208 1.00 0.00 C ATOM 0 H THR A 21 13.166 0.956 16.584 1.00 0.00 H new ATOM 0 HA THR A 21 15.828 2.021 16.687 1.00 0.00 H new ATOM 0 HB THR A 21 13.510 2.585 18.591 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.426 3.005 16.793 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.447 4.882 18.524 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.676 3.703 19.041 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.695 4.338 17.378 1.00 0.00 H new ATOM 367 N GLY A 22 16.898 1.028 18.704 1.00 0.00 N ATOM 368 CA GLY A 22 17.538 0.407 19.868 1.00 0.00 C ATOM 369 C GLY A 22 17.935 1.454 20.908 1.00 0.00 C ATOM 370 O GLY A 22 17.076 2.044 21.561 1.00 0.00 O ATOM 0 H GLY A 22 17.543 1.462 18.044 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.857 -0.315 20.318 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.422 -0.145 19.548 1.00 0.00 H new HETATM 374 N NH2 A 23 19.193 1.720 21.108 1.00 0.00 N TER 376 NH2 A 23