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 Single : A 1 PHE N :NH3+ 137:sc= 0.861 (180deg=0.297) USER MOD Single : A 3 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=-0.013) USER MOD Single : A 4 HIS : no HD1:sc= -0.294 K(o=-0.29,f=-1.1) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -1.97 F(o=-2.9!,f=-2) USER MOD Single : A 21 THR OG1 : rot 91:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -11.802 -9.608 -2.710 1.00 0.00 N ATOM 2 CA PHE A 1 -10.457 -9.462 -3.333 1.00 0.00 C ATOM 3 C PHE A 1 -10.057 -7.990 -3.308 1.00 0.00 C ATOM 4 O PHE A 1 -8.964 -7.644 -2.861 1.00 0.00 O ATOM 5 CB PHE A 1 -10.507 -9.995 -4.768 1.00 0.00 C ATOM 6 CG PHE A 1 -10.907 -11.449 -4.733 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.935 -12.440 -4.549 1.00 0.00 C ATOM 8 CD2 PHE A 1 -12.253 -11.808 -4.880 1.00 0.00 C ATOM 9 CE1 PHE A 1 -10.309 -13.788 -4.512 1.00 0.00 C ATOM 10 CE2 PHE A 1 -12.626 -13.156 -4.843 1.00 0.00 C ATOM 11 CZ PHE A 1 -11.654 -14.146 -4.659 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.379 -10.261 -3.278 1.00 0.00 H new ATOM 0 H2 PHE A 1 -11.699 -9.985 -1.746 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.269 -8.680 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 1 -9.714 -10.035 -2.779 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -11.221 -9.421 -5.359 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -9.534 -9.883 -5.246 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -8.897 -12.164 -4.436 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -13.003 -11.044 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -9.559 -14.552 -4.370 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -13.664 -13.433 -4.956 1.00 0.00 H new ATOM 0 HZ PHE A 1 -11.942 -15.187 -4.630 1.00 0.00 H new ATOM 23 N PHE A 2 -10.937 -7.128 -3.809 1.00 0.00 N ATOM 24 CA PHE A 2 -10.652 -5.697 -3.868 1.00 0.00 C ATOM 25 C PHE A 2 -10.153 -5.157 -2.530 1.00 0.00 C ATOM 26 O PHE A 2 -9.251 -4.324 -2.498 1.00 0.00 O ATOM 27 CB PHE A 2 -11.913 -4.937 -4.278 1.00 0.00 C ATOM 28 CG PHE A 2 -11.591 -3.469 -4.441 1.00 0.00 C ATOM 29 CD1 PHE A 2 -10.899 -3.029 -5.576 1.00 0.00 C ATOM 30 CD2 PHE A 2 -11.985 -2.552 -3.460 1.00 0.00 C ATOM 31 CE1 PHE A 2 -10.600 -1.669 -5.727 1.00 0.00 C ATOM 32 CE2 PHE A 2 -11.686 -1.193 -3.612 1.00 0.00 C ATOM 33 CZ PHE A 2 -10.994 -0.750 -4.746 1.00 0.00 C ATOM 0 H PHE A 2 -11.850 -7.393 -4.179 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.863 -5.550 -4.606 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -12.305 -5.339 -5.212 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.690 -5.068 -3.524 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.596 -3.737 -6.333 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -12.520 -2.893 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -10.065 -1.328 -6.601 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -11.989 -0.486 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 2 -10.764 0.299 -4.864 1.00 0.00 H new ATOM 43 N HIS A 3 -10.741 -5.615 -1.434 1.00 0.00 N ATOM 44 CA HIS A 3 -10.329 -5.139 -0.118 1.00 0.00 C ATOM 45 C HIS A 3 -8.829 -5.350 0.095 1.00 0.00 C ATOM 46 O HIS A 3 -8.100 -4.412 0.414 1.00 0.00 O ATOM 47 CB HIS A 3 -11.102 -5.901 0.958 1.00 0.00 C ATOM 48 CG HIS A 3 -12.563 -5.557 0.863 1.00 0.00 C ATOM 49 ND1 HIS A 3 -13.115 -4.476 1.529 1.00 0.00 N ATOM 50 CD2 HIS A 3 -13.600 -6.144 0.177 1.00 0.00 C ATOM 51 CE1 HIS A 3 -14.428 -4.442 1.235 1.00 0.00 C ATOM 52 NE2 HIS A 3 -14.775 -5.438 0.414 1.00 0.00 N ATOM 0 H HIS A 3 -11.493 -6.304 -1.426 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.542 -4.072 -0.053 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -10.961 -6.974 0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -10.720 -5.644 1.946 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -13.515 -7.019 -0.450 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.116 -3.702 1.615 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.703 -5.638 0.041 1.00 0.00 H new ATOM 60 N HIS A 4 -8.375 -6.586 -0.084 1.00 0.00 N ATOM 61 CA HIS A 4 -6.959 -6.906 0.090 1.00 0.00 C ATOM 62 C HIS A 4 -6.106 -6.306 -1.027 1.00 0.00 C ATOM 63 O HIS A 4 -5.040 -5.744 -0.779 1.00 0.00 O ATOM 64 CB HIS A 4 -6.769 -8.424 0.117 1.00 0.00 C ATOM 65 CG HIS A 4 -5.332 -8.744 0.421 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.353 -8.752 -0.561 1.00 0.00 N ATOM 67 CD2 HIS A 4 -4.692 -9.068 1.592 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.188 -9.072 0.032 1.00 0.00 C ATOM 69 NE2 HIS A 4 -3.339 -9.275 1.344 1.00 0.00 N ATOM 0 H HIS A 4 -8.960 -7.379 -0.348 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.634 -6.473 1.036 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -7.419 -8.869 0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.053 -8.854 -0.844 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.167 -9.150 2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.246 -9.155 -0.489 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.617 -9.528 2.019 1.00 0.00 H new ATOM 77 N ILE A 5 -6.579 -6.453 -2.261 1.00 0.00 N ATOM 78 CA ILE A 5 -5.853 -5.945 -3.423 1.00 0.00 C ATOM 79 C ILE A 5 -5.734 -4.423 -3.378 1.00 0.00 C ATOM 80 O ILE A 5 -4.670 -3.865 -3.646 1.00 0.00 O ATOM 81 CB ILE A 5 -6.573 -6.357 -4.714 1.00 0.00 C ATOM 82 CG1 ILE A 5 -6.500 -7.877 -4.886 1.00 0.00 C ATOM 83 CG2 ILE A 5 -5.904 -5.683 -5.920 1.00 0.00 C ATOM 84 CD1 ILE A 5 -7.428 -8.304 -6.023 1.00 0.00 C ATOM 0 H ILE A 5 -7.459 -6.918 -2.483 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.851 -6.374 -3.404 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.616 -6.045 -4.652 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.476 -8.181 -5.104 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.789 -8.373 -3.960 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.419 -5.979 -6.834 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.957 -4.600 -5.808 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.860 -5.991 -5.976 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.377 -9.386 -6.147 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.451 -8.013 -5.786 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.118 -7.818 -6.948 1.00 0.00 H new ATOM 96 N PHE A 6 -6.827 -3.757 -3.029 1.00 0.00 N ATOM 97 CA PHE A 6 -6.829 -2.301 -2.938 1.00 0.00 C ATOM 98 C PHE A 6 -5.934 -1.828 -1.797 1.00 0.00 C ATOM 99 O PHE A 6 -5.156 -0.887 -1.950 1.00 0.00 O ATOM 100 CB PHE A 6 -8.256 -1.795 -2.719 1.00 0.00 C ATOM 101 CG PHE A 6 -8.269 -0.285 -2.753 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.247 0.388 -3.982 1.00 0.00 C ATOM 103 CD2 PHE A 6 -8.304 0.442 -1.558 1.00 0.00 C ATOM 104 CE1 PHE A 6 -8.261 1.787 -4.013 1.00 0.00 C ATOM 105 CE2 PHE A 6 -8.317 1.842 -1.590 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.295 2.514 -2.818 1.00 0.00 C ATOM 0 H PHE A 6 -7.719 -4.198 -2.805 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.440 -1.898 -3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.916 -2.192 -3.491 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.636 -2.151 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.219 -0.173 -4.905 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.321 -0.077 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.246 2.306 -4.960 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.344 2.403 -0.668 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.304 3.594 -2.843 1.00 0.00 H new ATOM 116 N ARG A 7 -6.064 -2.484 -0.649 1.00 0.00 N ATOM 117 CA ARG A 7 -5.275 -2.129 0.526 1.00 0.00 C ATOM 118 C ARG A 7 -3.793 -2.410 0.298 1.00 0.00 C ATOM 119 O ARG A 7 -2.934 -1.653 0.750 1.00 0.00 O ATOM 120 CB ARG A 7 -5.766 -2.920 1.745 1.00 0.00 C ATOM 121 CG ARG A 7 -7.165 -2.434 2.177 1.00 0.00 C ATOM 122 CD ARG A 7 -7.050 -1.199 3.083 1.00 0.00 C ATOM 123 NE ARG A 7 -8.364 -0.816 3.589 1.00 0.00 N ATOM 124 CZ ARG A 7 -8.548 0.355 4.189 1.00 0.00 C ATOM 125 NH1 ARG A 7 -7.548 1.181 4.327 1.00 0.00 N ATOM 126 NH2 ARG A 7 -9.729 0.679 4.639 1.00 0.00 N1+ ATOM 0 H ARG A 7 -6.707 -3.263 -0.507 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.400 -1.061 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.802 -3.983 1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.063 -2.802 2.570 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.760 -2.192 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.687 -3.232 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.380 -1.412 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.612 -0.371 2.526 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.151 -1.455 3.481 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.625 0.928 3.974 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.689 2.080 4.788 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.511 0.033 4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.870 1.578 5.100 1.00 0.00 H new ATOM 140 N GLY A 8 -3.499 -3.503 -0.399 1.00 0.00 N ATOM 141 CA GLY A 8 -2.115 -3.870 -0.677 1.00 0.00 C ATOM 142 C GLY A 8 -1.405 -2.773 -1.464 1.00 0.00 C ATOM 143 O GLY A 8 -0.223 -2.507 -1.250 1.00 0.00 O ATOM 0 H GLY A 8 -4.194 -4.145 -0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.588 -4.050 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.089 -4.802 -1.241 1.00 0.00 H new ATOM 147 N ILE A 9 -2.137 -2.129 -2.366 1.00 0.00 N ATOM 148 CA ILE A 9 -1.561 -1.054 -3.166 1.00 0.00 C ATOM 149 C ILE A 9 -1.175 0.116 -2.266 1.00 0.00 C ATOM 150 O ILE A 9 -0.097 0.695 -2.405 1.00 0.00 O ATOM 151 CB ILE A 9 -2.566 -0.592 -4.225 1.00 0.00 C ATOM 152 CG1 ILE A 9 -2.774 -1.714 -5.245 1.00 0.00 C ATOM 153 CG2 ILE A 9 -2.026 0.650 -4.941 1.00 0.00 C ATOM 154 CD1 ILE A 9 -3.959 -1.373 -6.152 1.00 0.00 C ATOM 0 H ILE A 9 -3.118 -2.329 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.667 -1.425 -3.667 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.514 -0.349 -3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.872 -1.847 -5.843 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.957 -2.657 -4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.743 0.977 -5.694 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.872 1.449 -4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.078 0.409 -5.423 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.104 -2.174 -6.877 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.860 -1.262 -5.548 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.758 -0.440 -6.678 1.00 0.00 H new ATOM 166 N VAL A 10 -2.072 0.462 -1.350 1.00 0.00 N ATOM 167 CA VAL A 10 -1.831 1.571 -0.435 1.00 0.00 C ATOM 168 C VAL A 10 -0.616 1.293 0.449 1.00 0.00 C ATOM 169 O VAL A 10 0.235 2.162 0.637 1.00 0.00 O ATOM 170 CB VAL A 10 -3.061 1.801 0.447 1.00 0.00 C ATOM 171 CG1 VAL A 10 -2.757 2.898 1.472 1.00 0.00 C ATOM 172 CG2 VAL A 10 -4.244 2.233 -0.423 1.00 0.00 C ATOM 0 H VAL A 10 -2.969 -0.007 -1.221 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.635 2.464 -1.029 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.311 0.875 0.966 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.633 3.062 2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.916 2.592 2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.505 3.822 0.952 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.118 2.396 0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.994 3.157 -0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.463 1.453 -1.153 1.00 0.00 H new ATOM 182 N HIS A 11 -0.543 0.081 0.991 1.00 0.00 N ATOM 183 CA HIS A 11 0.576 -0.287 1.854 1.00 0.00 C ATOM 184 C HIS A 11 1.886 -0.274 1.070 1.00 0.00 C ATOM 185 O HIS A 11 2.849 0.384 1.459 1.00 0.00 O ATOM 186 CB HIS A 11 0.343 -1.684 2.435 1.00 0.00 C ATOM 187 CG HIS A 11 1.443 -2.015 3.405 1.00 0.00 C ATOM 188 ND1 HIS A 11 2.476 -2.882 3.089 1.00 0.00 N ATOM 189 CD2 HIS A 11 1.682 -1.604 4.694 1.00 0.00 C ATOM 190 CE1 HIS A 11 3.281 -2.966 4.162 1.00 0.00 C ATOM 191 NE2 HIS A 11 2.844 -2.206 5.170 1.00 0.00 N ATOM 0 H HIS A 11 -1.235 -0.655 0.851 1.00 0.00 H new ATOM 0 HA HIS A 11 0.643 0.441 2.663 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.623 -1.724 2.938 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.316 -2.423 1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.063 -0.918 5.253 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.173 -3.574 4.204 1.00 0.00 H new ATOM 0 HE2 HIS A 11 3.270 -2.091 6.090 1.00 0.00 H new ATOM 199 N VAL A 12 1.912 -1.004 -0.039 1.00 0.00 N ATOM 200 CA VAL A 12 3.110 -1.070 -0.871 1.00 0.00 C ATOM 201 C VAL A 12 3.677 0.333 -1.092 1.00 0.00 C ATOM 202 O VAL A 12 4.888 0.510 -1.218 1.00 0.00 O ATOM 203 CB VAL A 12 2.780 -1.727 -2.221 1.00 0.00 C ATOM 204 CG1 VAL A 12 3.929 -1.500 -3.214 1.00 0.00 C ATOM 205 CG2 VAL A 12 2.575 -3.232 -2.022 1.00 0.00 C ATOM 0 H VAL A 12 1.125 -1.555 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 12 3.860 -1.674 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 12 1.869 -1.280 -2.618 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.685 -1.970 -4.167 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.075 -0.430 -3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.845 -1.939 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.341 -3.697 -2.980 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.486 -3.673 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.752 -3.398 -1.327 1.00 0.00 H new ATOM 215 N GLY A 13 2.796 1.326 -1.130 1.00 0.00 N ATOM 216 CA GLY A 13 3.222 2.708 -1.328 1.00 0.00 C ATOM 217 C GLY A 13 3.832 3.282 -0.051 1.00 0.00 C ATOM 218 O GLY A 13 4.750 4.101 -0.100 1.00 0.00 O ATOM 0 H GLY A 13 1.789 1.202 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.952 2.755 -2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.369 3.315 -1.632 1.00 0.00 H new ATOM 222 N LYS A 14 3.302 2.855 1.087 1.00 0.00 N ATOM 223 CA LYS A 14 3.786 3.343 2.376 1.00 0.00 C ATOM 224 C LYS A 14 5.259 2.986 2.565 1.00 0.00 C ATOM 225 O LYS A 14 6.054 3.817 3.002 1.00 0.00 O ATOM 226 CB LYS A 14 2.958 2.735 3.515 1.00 0.00 C ATOM 227 CG LYS A 14 1.507 3.248 3.465 1.00 0.00 C ATOM 228 CD LYS A 14 1.398 4.622 4.143 1.00 0.00 C ATOM 229 CE LYS A 14 -0.056 5.094 4.117 1.00 0.00 C ATOM 230 NZ LYS A 14 -0.151 6.434 4.761 1.00 0.00 N1+ ATOM 0 H LYS A 14 2.542 2.177 1.147 1.00 0.00 H new ATOM 0 HA LYS A 14 3.681 4.428 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.968 1.648 3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.407 2.991 4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.176 3.320 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.847 2.537 3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.752 4.560 5.172 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.034 5.343 3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.415 5.146 3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.691 4.380 4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.139 6.758 4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.176 6.370 5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.444 7.111 4.242 1.00 0.00 H new ATOM 244 N THR A 15 5.618 1.753 2.224 1.00 0.00 N ATOM 245 CA THR A 15 7.005 1.315 2.355 1.00 0.00 C ATOM 246 C THR A 15 7.890 2.007 1.321 1.00 0.00 C ATOM 247 O THR A 15 8.995 2.452 1.631 1.00 0.00 O ATOM 248 CB THR A 15 7.089 -0.202 2.169 1.00 0.00 C ATOM 249 OG1 THR A 15 6.361 -0.575 1.009 1.00 0.00 O ATOM 250 CG2 THR A 15 6.497 -0.901 3.395 1.00 0.00 C ATOM 0 H THR A 15 4.979 1.047 1.860 1.00 0.00 H new ATOM 0 HA THR A 15 7.358 1.582 3.351 1.00 0.00 H new ATOM 0 HB THR A 15 8.132 -0.499 2.054 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.415 -1.546 0.887 1.00 0.00 H new ATOM 0 HG21 THR A 15 6.557 -1.981 3.262 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.058 -0.613 4.284 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.454 -0.607 3.513 1.00 0.00 H new ATOM 258 N ILE A 16 7.393 2.093 0.091 1.00 0.00 N ATOM 259 CA ILE A 16 8.143 2.732 -0.987 1.00 0.00 C ATOM 260 C ILE A 16 8.322 4.223 -0.706 1.00 0.00 C ATOM 261 O ILE A 16 9.408 4.774 -0.895 1.00 0.00 O ATOM 262 CB ILE A 16 7.415 2.539 -2.322 1.00 0.00 C ATOM 263 CG1 ILE A 16 7.442 1.058 -2.706 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.116 3.353 -3.415 1.00 0.00 C ATOM 265 CD1 ILE A 16 6.487 0.817 -3.876 1.00 0.00 C ATOM 0 H ILE A 16 6.480 1.731 -0.184 1.00 0.00 H new ATOM 0 HA ILE A 16 9.127 2.266 -1.045 1.00 0.00 H new ATOM 0 HB ILE A 16 6.383 2.876 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.454 0.761 -2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.151 0.445 -1.853 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.596 3.213 -4.363 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.104 4.409 -3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.148 3.016 -3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.506 -0.238 -4.150 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.475 1.098 -3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.798 1.419 -4.730 1.00 0.00 H new ATOM 277 N HIS A 17 7.251 4.870 -0.256 1.00 0.00 N ATOM 278 CA HIS A 17 7.297 6.297 0.045 1.00 0.00 C ATOM 279 C HIS A 17 8.276 6.578 1.180 1.00 0.00 C ATOM 280 O HIS A 17 8.937 7.618 1.198 1.00 0.00 O ATOM 281 CB HIS A 17 5.905 6.797 0.435 1.00 0.00 C ATOM 282 CG HIS A 17 5.015 6.813 -0.778 1.00 0.00 C ATOM 283 ND1 HIS A 17 3.742 6.344 -0.988 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 5.418 7.370 -1.981 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 3.358 6.606 -2.300 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 4.403 7.224 -2.855 1.00 0.00 N flip ATOM 0 H HIS A 17 6.345 4.431 -0.092 1.00 0.00 H new ATOM 0 HA HIS A 17 7.634 6.823 -0.848 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.478 6.152 1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.973 7.798 0.861 1.00 0.00 H new ATOM 0 HD2 HIS A 17 6.371 7.836 -2.181 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.416 6.362 -2.769 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.430 7.546 -3.822 1.00 0.00 H new ATOM 294 N ARG A 18 8.362 5.654 2.130 1.00 0.00 N ATOM 295 CA ARG A 18 9.262 5.826 3.266 1.00 0.00 C ATOM 296 C ARG A 18 10.701 5.985 2.784 1.00 0.00 C ATOM 297 O ARG A 18 11.428 6.859 3.254 1.00 0.00 O ATOM 298 CB ARG A 18 9.162 4.612 4.196 1.00 0.00 C ATOM 299 CG ARG A 18 10.035 4.834 5.435 1.00 0.00 C ATOM 300 CD ARG A 18 9.937 3.616 6.355 1.00 0.00 C ATOM 301 NE ARG A 18 8.587 3.498 6.894 1.00 0.00 N ATOM 302 CZ ARG A 18 8.204 4.215 7.945 1.00 0.00 C ATOM 303 NH1 ARG A 18 9.041 5.043 8.510 1.00 0.00 N ATOM 304 NH2 ARG A 18 6.993 4.094 8.413 1.00 0.00 N1+ ATOM 0 H ARG A 18 7.826 4.786 2.138 1.00 0.00 H new ATOM 0 HA ARG A 18 8.971 6.725 3.810 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.125 4.455 4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.482 3.712 3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 18 11.071 4.996 5.138 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.711 5.730 5.965 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.196 2.713 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.655 3.708 7.170 1.00 0.00 H new ATOM 0 HE ARG A 18 7.927 2.855 6.457 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.988 5.139 8.144 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.747 5.594 9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.338 3.448 7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.701 4.645 9.220 1.00 0.00 H new ATOM 318 N LEU A 19 11.107 5.137 1.843 1.00 0.00 N ATOM 319 CA LEU A 19 12.464 5.202 1.313 1.00 0.00 C ATOM 320 C LEU A 19 12.696 6.530 0.600 1.00 0.00 C ATOM 321 O LEU A 19 13.741 7.158 0.765 1.00 0.00 O ATOM 322 CB LEU A 19 12.699 4.047 0.336 1.00 0.00 C ATOM 323 CG LEU A 19 12.341 2.718 1.012 1.00 0.00 C ATOM 324 CD1 LEU A 19 12.536 1.572 0.014 1.00 0.00 C ATOM 325 CD2 LEU A 19 13.242 2.495 2.240 1.00 0.00 C ATOM 0 H LEU A 19 10.524 4.406 1.436 1.00 0.00 H new ATOM 0 HA LEU A 19 13.164 5.122 2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 19 12.093 4.186 -0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.741 4.035 0.016 1.00 0.00 H new ATOM 0 HG LEU A 19 11.301 2.747 1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.282 0.626 0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.889 1.727 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.576 1.546 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.982 1.549 2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.285 2.468 1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.098 3.309 2.950 1.00 0.00 H new ATOM 337 N VAL A 20 11.717 6.951 -0.194 1.00 0.00 N ATOM 338 CA VAL A 20 11.828 8.208 -0.927 1.00 0.00 C ATOM 339 C VAL A 20 11.904 9.386 0.039 1.00 0.00 C ATOM 340 O VAL A 20 12.721 10.290 -0.133 1.00 0.00 O ATOM 341 CB VAL A 20 10.622 8.377 -1.856 1.00 0.00 C ATOM 342 CG1 VAL A 20 10.674 9.753 -2.522 1.00 0.00 C ATOM 343 CG2 VAL A 20 10.653 7.287 -2.931 1.00 0.00 C ATOM 0 H VAL A 20 10.844 6.445 -0.346 1.00 0.00 H new ATOM 0 HA VAL A 20 12.742 8.184 -1.521 1.00 0.00 H new ATOM 0 HB VAL A 20 9.703 8.292 -1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.815 9.870 -3.182 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.652 10.529 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 20 11.592 9.842 -3.102 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.796 7.405 -3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.573 7.372 -3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.612 6.307 -2.456 1.00 0.00 H new ATOM 353 N THR A 21 11.044 9.373 1.053 1.00 0.00 N ATOM 354 CA THR A 21 11.022 10.451 2.035 1.00 0.00 C ATOM 355 C THR A 21 12.336 10.501 2.808 1.00 0.00 C ATOM 356 O THR A 21 12.546 9.733 3.746 1.00 0.00 O ATOM 357 CB THR A 21 9.863 10.241 3.011 1.00 0.00 C ATOM 358 OG1 THR A 21 8.673 9.979 2.280 1.00 0.00 O ATOM 359 CG2 THR A 21 9.674 11.497 3.863 1.00 0.00 C ATOM 0 H THR A 21 10.359 8.635 1.215 1.00 0.00 H new ATOM 0 HA THR A 21 10.889 11.395 1.507 1.00 0.00 H new ATOM 0 HB THR A 21 10.085 9.395 3.662 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.580 9.013 2.142 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.848 11.345 4.557 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.587 11.697 4.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.452 12.346 3.216 1.00 0.00 H new ATOM 367 N GLY A 22 13.217 11.412 2.407 1.00 0.00 N ATOM 368 CA GLY A 22 14.508 11.557 3.070 1.00 0.00 C ATOM 369 C GLY A 22 15.181 12.866 2.672 1.00 0.00 C ATOM 370 O GLY A 22 16.282 13.175 3.124 1.00 0.00 O ATOM 0 H GLY A 22 13.062 12.057 1.632 1.00 0.00 H new ATOM 0 HA2 GLY A 22 14.371 11.528 4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.152 10.718 2.807 1.00 0.00 H new HETATM 374 N NH2 A 23 14.502 13.658 1.799 1.00 0.00 N TER 377 NH2 A 23