USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 150 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 6 11.395 -2.654 -5.110 1.00 0.00 N ATOM 81 CA ARG A 6 9.946 -2.774 -5.126 1.00 0.00 C ATOM 82 C ARG A 6 9.381 -2.561 -3.721 1.00 0.00 C ATOM 83 O ARG A 6 8.319 -3.085 -3.389 1.00 0.00 O ATOM 84 CB ARG A 6 9.514 -4.147 -5.641 1.00 0.00 C ATOM 85 CG ARG A 6 9.915 -5.251 -4.662 1.00 0.00 C ATOM 86 CD ARG A 6 10.175 -6.568 -5.396 1.00 0.00 C ATOM 87 NE ARG A 6 10.083 -7.702 -4.450 1.00 0.00 N ATOM 88 CZ ARG A 6 10.573 -8.936 -4.697 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.195 -9.205 -5.865 1.00 0.00 N ATOM 90 NH2 ARG A 6 10.435 -9.875 -3.780 1.00 0.00 N ATOM 0 HA ARG A 6 9.556 -2.009 -5.797 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.434 -4.161 -5.788 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.970 -4.335 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.810 -4.951 -4.118 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.125 -5.392 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.450 -6.695 -6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.162 -6.548 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 6 9.620 -7.542 -3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.298 -8.474 -6.568 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.562 -10.140 -6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.964 -9.664 -2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.799 -10.812 -3.951 1.00 0.00 H new ATOM 103 N LEU A 7 10.116 -1.792 -2.931 1.00 0.00 N ATOM 104 CA LEU A 7 9.701 -1.504 -1.569 1.00 0.00 C ATOM 105 C LEU A 7 8.898 -0.202 -1.549 1.00 0.00 C ATOM 106 O LEU A 7 7.827 -0.138 -0.947 1.00 0.00 O ATOM 107 CB LEU A 7 10.909 -1.495 -0.630 1.00 0.00 C ATOM 108 CG LEU A 7 10.901 -2.543 0.484 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.884 -3.959 -0.095 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.073 -2.330 1.445 1.00 0.00 C ATOM 0 H LEU A 7 10.997 -1.359 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 7 9.044 -2.291 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.810 -1.636 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.981 -0.508 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 7 9.985 -2.421 1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.879 -4.685 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.991 -4.092 -0.706 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.770 -4.111 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.044 -3.088 2.228 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.012 -2.410 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.999 -1.340 1.896 1.00 0.00 H new ATOM 122 N VAL A 8 9.445 0.803 -2.216 1.00 0.00 N ATOM 123 CA VAL A 8 8.793 2.101 -2.283 1.00 0.00 C ATOM 124 C VAL A 8 7.408 1.938 -2.914 1.00 0.00 C ATOM 125 O VAL A 8 6.486 2.687 -2.595 1.00 0.00 O ATOM 126 CB VAL A 8 9.680 3.095 -3.034 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.935 4.405 -3.297 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.985 3.346 -2.277 1.00 0.00 C ATOM 0 H VAL A 8 10.333 0.745 -2.715 1.00 0.00 H new ATOM 0 HA VAL A 8 8.649 2.509 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 8 9.933 2.656 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.588 5.094 -3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.048 4.205 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.637 4.851 -2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.597 4.056 -2.833 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.761 3.753 -1.291 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.528 2.407 -2.167 1.00 0.00 H new ATOM 138 N LEU A 9 7.307 0.955 -3.797 1.00 0.00 N ATOM 139 CA LEU A 9 6.052 0.686 -4.475 1.00 0.00 C ATOM 140 C LEU A 9 5.105 -0.043 -3.518 1.00 0.00 C ATOM 141 O LEU A 9 3.887 0.042 -3.661 1.00 0.00 O ATOM 142 CB LEU A 9 6.301 -0.066 -5.785 1.00 0.00 C ATOM 143 CG LEU A 9 6.394 0.796 -7.046 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.135 0.057 -8.162 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.009 1.267 -7.493 1.00 0.00 C ATOM 0 H LEU A 9 8.074 0.336 -4.058 1.00 0.00 H new ATOM 0 HA LEU A 9 5.564 1.619 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.228 -0.631 -5.686 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.499 -0.791 -5.923 1.00 0.00 H new ATOM 0 HG LEU A 9 6.975 1.687 -6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.187 0.692 -9.047 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.144 -0.186 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.602 -0.862 -8.406 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.105 1.877 -8.391 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.382 0.402 -7.708 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.552 1.858 -6.699 1.00 0.00 H new ATOM 157 N PHE A 10 5.704 -0.742 -2.565 1.00 0.00 N ATOM 158 CA PHE A 10 4.930 -1.484 -1.585 1.00 0.00 C ATOM 159 C PHE A 10 4.364 -0.552 -0.512 1.00 0.00 C ATOM 160 O PHE A 10 3.359 -0.868 0.123 1.00 0.00 O ATOM 161 CB PHE A 10 5.883 -2.482 -0.925 1.00 0.00 C ATOM 162 CG PHE A 10 5.178 -3.607 -0.164 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.865 -3.445 1.150 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.866 -4.767 -0.801 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.211 -4.490 1.856 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.212 -5.811 -0.093 1.00 0.00 C ATOM 167 CZ PHE A 10 3.898 -5.650 1.221 1.00 0.00 C ATOM 0 H PHE A 10 6.715 -0.810 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 10 4.093 -1.982 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.521 -2.921 -1.692 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.535 -1.945 -0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.113 -2.524 1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.115 -4.895 -1.844 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.962 -4.362 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.964 -6.733 -0.598 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.400 -6.443 1.759 1.00 0.00 H new ATOM 177 N VAL A 11 5.035 0.578 -0.342 1.00 0.00 N ATOM 178 CA VAL A 11 4.612 1.559 0.643 1.00 0.00 C ATOM 179 C VAL A 11 3.357 2.272 0.140 1.00 0.00 C ATOM 180 O VAL A 11 2.394 2.445 0.886 1.00 0.00 O ATOM 181 CB VAL A 11 5.763 2.518 0.954 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.298 3.653 1.868 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.951 1.772 1.564 1.00 0.00 C ATOM 0 H VAL A 11 5.869 0.836 -0.870 1.00 0.00 H new ATOM 0 HA VAL A 11 4.352 1.070 1.582 1.00 0.00 H new ATOM 0 HB VAL A 11 6.094 2.959 0.014 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.135 4.320 2.074 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.501 4.211 1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.927 3.237 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.754 2.478 1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.640 1.288 2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.306 1.017 0.862 1.00 0.00 H new ATOM 193 N LYS A 12 3.406 2.669 -1.124 1.00 0.00 N ATOM 194 CA LYS A 12 2.286 3.360 -1.736 1.00 0.00 C ATOM 195 C LYS A 12 1.118 2.385 -1.898 1.00 0.00 C ATOM 196 O LYS A 12 0.009 2.791 -2.244 1.00 0.00 O ATOM 197 CB LYS A 12 2.716 4.026 -3.044 1.00 0.00 C ATOM 198 CG LYS A 12 1.757 5.155 -3.427 1.00 0.00 C ATOM 199 CD LYS A 12 2.362 6.522 -3.105 1.00 0.00 C ATOM 200 CE LYS A 12 1.468 7.653 -3.620 1.00 0.00 C ATOM 201 NZ LYS A 12 0.324 7.866 -2.706 1.00 0.00 N ATOM 0 H LYS A 12 4.206 2.524 -1.740 1.00 0.00 H new ATOM 0 HA LYS A 12 1.941 4.169 -1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.726 4.422 -2.939 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.746 3.283 -3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.528 5.097 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.816 5.035 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.494 6.620 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.351 6.601 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.048 8.572 -3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.103 7.411 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.272 8.636 -3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.238 6.993 -2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.677 8.118 -1.761 1.00 0.00 H new ATOM 215 N ARG A 13 1.406 1.118 -1.640 1.00 0.00 N ATOM 216 CA ARG A 13 0.393 0.082 -1.753 1.00 0.00 C ATOM 217 C ARG A 13 -0.393 -0.036 -0.446 1.00 0.00 C ATOM 218 O ARG A 13 -1.607 -0.237 -0.464 1.00 0.00 O ATOM 219 CB ARG A 13 1.025 -1.271 -2.084 1.00 0.00 C ATOM 220 CG ARG A 13 0.599 -1.750 -3.474 1.00 0.00 C ATOM 221 CD ARG A 13 1.556 -1.231 -4.549 1.00 0.00 C ATOM 222 NE ARG A 13 1.119 -1.698 -5.883 1.00 0.00 N ATOM 223 CZ ARG A 13 1.911 -1.713 -6.977 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.189 -1.286 -6.903 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.417 -2.152 -8.119 1.00 0.00 N ATOM 0 H ARG A 13 2.326 0.785 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.281 0.363 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.111 -1.189 -2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.730 -2.007 -1.336 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.577 -2.840 -3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.413 -1.407 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.584 -0.142 -4.527 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.568 -1.580 -4.346 1.00 0.00 H new ATOM 0 HE ARG A 13 0.160 -2.029 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.563 -0.949 -6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.781 -1.301 -7.734 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.450 -2.474 -8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.002 -2.170 -8.954 1.00 0.00 H new ATOM 238 N TYR A 14 0.330 0.093 0.657 1.00 0.00 N ATOM 239 CA TYR A 14 -0.284 0.003 1.970 1.00 0.00 C ATOM 240 C TYR A 14 -1.153 1.231 2.254 1.00 0.00 C ATOM 241 O TYR A 14 -2.154 1.137 2.962 1.00 0.00 O ATOM 242 CB TYR A 14 0.869 -0.034 2.974 1.00 0.00 C ATOM 243 CG TYR A 14 1.077 1.279 3.732 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.111 1.729 4.610 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.230 2.011 3.540 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.306 2.964 5.322 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.426 3.247 4.253 1.00 0.00 C ATOM 248 CZ TYR A 14 1.454 3.662 5.109 1.00 0.00 C ATOM 249 OH TYR A 14 1.639 4.829 5.783 1.00 0.00 O ATOM 0 H TYR A 14 1.336 0.259 0.668 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.923 -0.878 2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.685 -0.832 3.694 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.789 -0.287 2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.791 1.154 4.762 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.986 1.657 2.855 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.442 3.329 6.010 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.324 3.831 4.111 1.00 0.00 H new ATOM 0 HH TYR A 14 2.503 5.218 5.533 1.00 0.00 H new ATOM 259 N VAL A 15 -0.737 2.354 1.686 1.00 0.00 N ATOM 260 CA VAL A 15 -1.464 3.598 1.870 1.00 0.00 C ATOM 261 C VAL A 15 -2.780 3.534 1.094 1.00 0.00 C ATOM 262 O VAL A 15 -3.731 4.245 1.416 1.00 0.00 O ATOM 263 CB VAL A 15 -0.586 4.782 1.461 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.131 6.092 2.032 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.866 4.561 1.887 1.00 0.00 C ATOM 0 H VAL A 15 0.094 2.428 1.099 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.713 3.743 2.921 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.609 4.855 0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.488 6.917 1.726 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.141 6.260 1.657 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.153 6.033 3.120 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.468 5.417 1.584 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.914 4.448 2.970 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.252 3.660 1.411 1.00 0.00 H new ATOM 275 N ARG A 16 -2.794 2.676 0.083 1.00 0.00 N ATOM 276 CA ARG A 16 -3.978 2.510 -0.742 1.00 0.00 C ATOM 277 C ARG A 16 -4.936 1.504 -0.099 1.00 0.00 C ATOM 278 O ARG A 16 -6.119 1.467 -0.434 1.00 0.00 O ATOM 279 CB ARG A 16 -3.608 2.027 -2.145 1.00 0.00 C ATOM 280 CG ARG A 16 -4.788 2.182 -3.107 1.00 0.00 C ATOM 281 CD ARG A 16 -4.753 1.107 -4.195 1.00 0.00 C ATOM 282 NE ARG A 16 -3.687 1.413 -5.175 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.812 2.313 -6.174 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.960 3.006 -6.332 1.00 0.00 N ATOM 285 NH2 ARG A 16 -2.795 2.507 -6.992 1.00 0.00 N ATOM 0 H ARG A 16 -2.004 2.089 -0.183 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.466 3.481 -0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.755 2.595 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.302 0.982 -2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.725 2.114 -2.553 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.760 3.170 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.576 0.129 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.718 1.056 -4.699 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.802 0.913 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.741 2.852 -5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.046 3.684 -7.089 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.931 1.981 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.873 3.183 -7.752 1.00 0.00 H new ATOM 298 N LYS A 17 -4.389 0.713 0.812 1.00 0.00 N ATOM 299 CA LYS A 17 -5.180 -0.290 1.505 1.00 0.00 C ATOM 300 C LYS A 17 -5.791 0.328 2.763 1.00 0.00 C ATOM 301 O LYS A 17 -6.802 -0.157 3.269 1.00 0.00 O ATOM 302 CB LYS A 17 -4.339 -1.539 1.778 1.00 0.00 C ATOM 303 CG LYS A 17 -4.840 -2.728 0.955 1.00 0.00 C ATOM 304 CD LYS A 17 -3.704 -3.713 0.670 1.00 0.00 C ATOM 305 CE LYS A 17 -4.136 -4.764 -0.355 1.00 0.00 C ATOM 306 NZ LYS A 17 -3.796 -4.320 -1.726 1.00 0.00 N ATOM 0 H LYS A 17 -3.407 0.746 1.087 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.008 -0.622 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.295 -1.339 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.379 -1.784 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.641 -3.236 1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.263 -2.373 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.834 -3.173 0.298 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.403 -4.204 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.644 -5.713 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.209 -4.937 -0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.096 -5.044 -2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.285 -3.426 -1.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.768 -4.178 -1.800 1.00 0.00 H new ATOM 320 N MET A 18 -5.153 1.390 3.232 1.00 0.00 N ATOM 321 CA MET A 18 -5.621 2.079 4.423 1.00 0.00 C ATOM 322 C MET A 18 -6.836 2.956 4.107 1.00 0.00 C ATOM 323 O MET A 18 -7.761 3.054 4.911 1.00 0.00 O ATOM 324 CB MET A 18 -4.496 2.950 4.985 1.00 0.00 C ATOM 325 CG MET A 18 -4.379 2.784 6.501 1.00 0.00 C ATOM 326 SD MET A 18 -3.048 1.659 6.891 1.00 0.00 S ATOM 327 CE MET A 18 -3.986 0.261 7.484 1.00 0.00 C ATOM 0 H MET A 18 -4.316 1.790 2.809 1.00 0.00 H new ATOM 0 HA MET A 18 -5.916 1.332 5.160 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.552 2.680 4.512 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.686 3.996 4.744 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.197 3.752 6.968 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.317 2.405 6.907 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.304 -0.539 7.772 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.579 0.561 8.348 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.648 -0.094 6.694 1.00 0.00 H new ATOM 337 N ARG A 19 -6.793 3.568 2.933 1.00 0.00 N ATOM 338 CA ARG A 19 -7.878 4.432 2.501 1.00 0.00 C ATOM 339 C ARG A 19 -9.125 3.603 2.188 1.00 0.00 C ATOM 340 O ARG A 19 -10.219 3.920 2.655 1.00 0.00 O ATOM 341 CB ARG A 19 -7.483 5.233 1.258 1.00 0.00 C ATOM 342 CG ARG A 19 -7.268 6.709 1.603 1.00 0.00 C ATOM 343 CD ARG A 19 -5.905 6.925 2.262 1.00 0.00 C ATOM 344 NE ARG A 19 -5.964 8.085 3.179 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.031 8.358 4.116 1.00 0.00 C ATOM 346 NH1 ARG A 19 -3.957 7.554 4.268 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.185 9.422 4.882 1.00 0.00 N ATOM 0 H ARG A 19 -6.024 3.483 2.268 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.093 5.125 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.570 4.819 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.261 5.142 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.338 7.312 0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.058 7.048 2.273 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.612 6.031 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.145 7.093 1.499 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.760 8.718 3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.846 6.733 3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.257 7.767 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.000 10.024 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.489 9.642 5.595 1.00 0.00 H new