USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 ARG N :NH3+ -158:sc= 0.0126 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.210 -7.799 -11.033 1.00 0.00 N ATOM 2 CA ARG A 1 12.130 -8.294 -10.131 1.00 0.00 C ATOM 3 C ARG A 1 10.868 -7.441 -10.301 1.00 0.00 C ATOM 4 O ARG A 1 10.627 -6.879 -11.351 1.00 0.00 O ATOM 5 CB ARG A 1 12.698 -8.145 -8.719 1.00 0.00 C ATOM 6 CG ARG A 1 12.263 -9.339 -7.866 1.00 0.00 C ATOM 7 CD ARG A 1 13.262 -9.544 -6.726 1.00 0.00 C ATOM 8 NE ARG A 1 14.083 -10.714 -7.143 1.00 0.00 N ATOM 9 CZ ARG A 1 15.380 -10.686 -7.003 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.906 -10.585 -5.813 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.152 -10.758 -8.053 1.00 0.00 N ATOM 0 H1 ARG A 1 13.900 -8.559 -11.198 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.796 -7.503 -11.940 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.688 -6.988 -10.590 1.00 0.00 H new ATOM 0 HA ARG A 1 11.846 -9.324 -10.348 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.786 -8.089 -8.757 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.346 -7.216 -8.270 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.265 -9.167 -7.462 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.207 -10.237 -8.481 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.881 -8.659 -6.579 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.751 -9.736 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 1 13.631 -11.538 -7.539 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.303 -10.528 -4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.920 -10.563 -5.704 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.741 -10.836 -8.983 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.166 -10.736 -7.943 1.00 0.00 H new ATOM 27 N GLY A 2 10.060 -7.343 -9.278 1.00 0.00 N ATOM 28 CA GLY A 2 8.815 -6.529 -9.383 1.00 0.00 C ATOM 29 C GLY A 2 8.961 -5.255 -8.550 1.00 0.00 C ATOM 30 O GLY A 2 8.377 -4.233 -8.856 1.00 0.00 O ATOM 0 H GLY A 2 10.209 -7.792 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.623 -6.274 -10.425 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.960 -7.108 -9.033 1.00 0.00 H new ATOM 34 N GLY A 3 9.735 -5.306 -7.500 1.00 0.00 N ATOM 35 CA GLY A 3 9.919 -4.099 -6.646 1.00 0.00 C ATOM 36 C GLY A 3 11.127 -4.276 -5.764 1.00 0.00 C ATOM 37 O GLY A 3 11.199 -5.193 -4.968 1.00 0.00 O ATOM 0 H GLY A 3 10.249 -6.133 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.041 -3.215 -7.272 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.032 -3.937 -6.034 1.00 0.00 H new ATOM 41 N ARG A 4 12.066 -3.383 -5.863 1.00 0.00 N ATOM 42 CA ARG A 4 13.235 -3.491 -4.992 1.00 0.00 C ATOM 43 C ARG A 4 13.449 -2.144 -4.331 1.00 0.00 C ATOM 44 O ARG A 4 13.922 -1.204 -4.941 1.00 0.00 O ATOM 45 CB ARG A 4 14.423 -3.840 -5.891 1.00 0.00 C ATOM 46 CG ARG A 4 14.122 -5.104 -6.711 1.00 0.00 C ATOM 47 CD ARG A 4 13.270 -4.776 -7.952 1.00 0.00 C ATOM 48 NE ARG A 4 13.577 -3.361 -8.313 1.00 0.00 N ATOM 49 CZ ARG A 4 14.392 -3.099 -9.298 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.424 -2.324 -9.104 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.175 -3.613 -10.478 1.00 0.00 N ATOM 0 H ARG A 4 12.065 -2.593 -6.508 1.00 0.00 H new ATOM 0 HA ARG A 4 13.113 -4.250 -4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.637 -3.007 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.314 -3.997 -5.283 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.057 -5.570 -7.022 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.597 -5.828 -6.088 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.510 -5.448 -8.776 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.208 -4.901 -7.738 1.00 0.00 H new ATOM 0 HE ARG A 4 13.149 -2.597 -7.789 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.594 -1.923 -8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.060 -2.120 -9.874 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.369 -4.219 -10.630 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.812 -3.409 -11.248 1.00 0.00 H new ATOM 65 N LEU A 5 13.108 -2.047 -3.091 1.00 0.00 N ATOM 66 CA LEU A 5 13.286 -0.772 -2.376 1.00 0.00 C ATOM 67 C LEU A 5 14.298 -0.978 -1.263 1.00 0.00 C ATOM 68 O LEU A 5 14.055 -1.666 -0.294 1.00 0.00 O ATOM 69 CB LEU A 5 11.900 -0.429 -1.817 1.00 0.00 C ATOM 70 CG LEU A 5 10.875 -0.313 -2.961 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.466 0.500 -4.116 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.492 -1.707 -3.472 1.00 0.00 C ATOM 0 H LEU A 5 12.709 -2.804 -2.536 1.00 0.00 H new ATOM 0 HA LEU A 5 13.657 0.033 -3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.584 -1.199 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.946 0.509 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 5 9.987 0.190 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.733 0.576 -4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.723 1.499 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.363 0.005 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.767 -1.612 -4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.382 -2.216 -3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.054 -2.285 -2.658 1.00 0.00 H new ATOM 84 N CYS A 6 15.435 -0.385 -1.413 1.00 0.00 N ATOM 85 CA CYS A 6 16.503 -0.530 -0.380 1.00 0.00 C ATOM 86 C CYS A 6 17.323 0.743 -0.290 1.00 0.00 C ATOM 87 O CYS A 6 17.907 1.204 -1.251 1.00 0.00 O ATOM 88 CB CYS A 6 17.365 -1.708 -0.843 1.00 0.00 C ATOM 89 SG CYS A 6 17.143 -3.107 0.286 1.00 0.00 S ATOM 0 H CYS A 6 15.682 0.201 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 6 16.091 -0.708 0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.087 -1.998 -1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.414 -1.414 -0.872 1.00 0.00 H new ATOM 94 N TYR A 7 17.338 1.321 0.869 1.00 0.00 N ATOM 95 CA TYR A 7 18.073 2.579 1.081 1.00 0.00 C ATOM 96 C TYR A 7 18.146 2.831 2.563 1.00 0.00 C ATOM 97 O TYR A 7 17.390 2.289 3.350 1.00 0.00 O ATOM 98 CB TYR A 7 17.245 3.661 0.418 1.00 0.00 C ATOM 99 CG TYR A 7 15.867 3.225 0.430 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.293 2.863 -0.757 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.188 3.170 1.625 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.988 2.429 -0.781 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.878 2.740 1.634 1.00 0.00 C ATOM 104 CZ TYR A 7 13.257 2.362 0.424 1.00 0.00 C ATOM 105 OH TYR A 7 11.947 1.930 0.420 1.00 0.00 O ATOM 0 H TYR A 7 16.859 0.963 1.695 1.00 0.00 H new ATOM 0 HA TYR A 7 19.083 2.552 0.673 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.352 4.606 0.951 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.584 3.831 -0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.863 2.918 -1.673 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.675 3.460 2.544 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.527 2.142 -1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.329 2.693 2.563 1.00 0.00 H new ATOM 0 HH TYR A 7 11.595 1.945 1.334 1.00 0.00 H new ATOM 115 N CYS A 8 19.051 3.635 2.938 1.00 0.00 N ATOM 116 CA CYS A 8 19.216 3.942 4.376 1.00 0.00 C ATOM 117 C CYS A 8 19.750 5.357 4.590 1.00 0.00 C ATOM 118 O CYS A 8 20.829 5.721 4.166 1.00 0.00 O ATOM 119 CB CYS A 8 20.200 2.900 4.853 1.00 0.00 C ATOM 120 SG CYS A 8 20.124 2.763 6.655 1.00 0.00 S ATOM 0 H CYS A 8 19.704 4.110 2.314 1.00 0.00 H new ATOM 0 HA CYS A 8 18.274 3.911 4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.973 1.937 4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.209 3.171 4.542 1.00 0.00 H new ATOM 125 N ARG A 9 18.960 6.143 5.245 1.00 0.00 N ATOM 126 CA ARG A 9 19.297 7.558 5.539 1.00 0.00 C ATOM 127 C ARG A 9 19.105 7.819 7.036 1.00 0.00 C ATOM 128 O ARG A 9 18.137 7.371 7.613 1.00 0.00 O ATOM 129 CB ARG A 9 18.298 8.366 4.724 1.00 0.00 C ATOM 130 CG ARG A 9 18.825 8.528 3.302 1.00 0.00 C ATOM 131 CD ARG A 9 18.552 7.259 2.491 1.00 0.00 C ATOM 132 NE ARG A 9 19.890 6.830 1.994 1.00 0.00 N ATOM 133 CZ ARG A 9 20.138 6.810 0.712 1.00 0.00 C ATOM 134 NH1 ARG A 9 19.223 6.402 -0.124 1.00 0.00 N ATOM 135 NH2 ARG A 9 21.301 7.199 0.267 1.00 0.00 N ATOM 0 H ARG A 9 18.052 5.851 5.606 1.00 0.00 H new ATOM 0 HA ARG A 9 20.327 7.815 5.290 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.331 7.864 4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.144 9.343 5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.348 9.384 2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.896 8.731 3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.093 6.486 3.108 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.868 7.456 1.666 1.00 0.00 H new ATOM 0 HE ARG A 9 20.614 6.551 2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.313 6.098 0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.417 6.387 -1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.016 7.519 0.920 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.495 7.184 -0.734 1.00 0.00 H new ATOM 149 N PRO A 10 20.027 8.519 7.640 1.00 0.00 N ATOM 150 CA PRO A 10 19.916 8.797 9.093 1.00 0.00 C ATOM 151 C PRO A 10 18.555 9.439 9.412 1.00 0.00 C ATOM 152 O PRO A 10 18.116 9.454 10.545 1.00 0.00 O ATOM 153 CB PRO A 10 21.111 9.717 9.368 1.00 0.00 C ATOM 154 CG PRO A 10 21.446 10.286 8.030 1.00 0.00 C ATOM 155 CD PRO A 10 21.207 9.157 7.061 1.00 0.00 C ATOM 0 HA PRO A 10 19.948 7.910 9.726 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.855 10.500 10.082 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.951 9.164 9.788 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.818 11.146 7.798 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.481 10.627 7.993 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.023 9.517 6.049 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.056 8.476 7.007 1.00 0.00 H new ATOM 163 N ARG A 11 17.866 9.924 8.408 1.00 0.00 N ATOM 164 CA ARG A 11 16.514 10.512 8.627 1.00 0.00 C ATOM 165 C ARG A 11 15.472 9.393 8.676 1.00 0.00 C ATOM 166 O ARG A 11 14.431 9.506 9.292 1.00 0.00 O ATOM 167 CB ARG A 11 16.288 11.419 7.420 1.00 0.00 C ATOM 168 CG ARG A 11 17.212 12.633 7.521 1.00 0.00 C ATOM 169 CD ARG A 11 17.174 13.409 6.205 1.00 0.00 C ATOM 170 NE ARG A 11 15.798 13.972 6.134 1.00 0.00 N ATOM 171 CZ ARG A 11 15.535 14.955 5.317 1.00 0.00 C ATOM 172 NH1 ARG A 11 16.024 14.946 4.107 1.00 0.00 N ATOM 173 NH2 ARG A 11 14.785 15.947 5.711 1.00 0.00 N ATOM 0 H ARG A 11 18.188 9.936 7.440 1.00 0.00 H new ATOM 0 HA ARG A 11 16.433 11.062 9.564 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.486 10.873 6.498 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.247 11.741 7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.899 13.275 8.344 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.231 12.312 7.737 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.925 14.198 6.190 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.379 12.757 5.356 1.00 0.00 H new ATOM 0 HE ARG A 11 15.060 13.589 6.725 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.612 14.171 3.800 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.819 15.714 3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.404 15.954 6.657 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.579 16.716 5.073 1.00 0.00 H new ATOM 187 N PHE A 12 15.758 8.328 7.998 1.00 0.00 N ATOM 188 CA PHE A 12 14.833 7.162 7.924 1.00 0.00 C ATOM 189 C PHE A 12 15.584 6.067 7.195 1.00 0.00 C ATOM 190 O PHE A 12 16.516 6.356 6.472 1.00 0.00 O ATOM 191 CB PHE A 12 13.696 7.634 7.047 1.00 0.00 C ATOM 192 CG PHE A 12 14.333 8.125 5.786 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.691 9.461 5.687 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.610 7.236 4.746 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.321 9.933 4.539 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.240 7.699 3.592 1.00 0.00 C ATOM 197 CZ PHE A 12 15.596 9.053 3.482 1.00 0.00 C ATOM 0 H PHE A 12 16.624 8.208 7.472 1.00 0.00 H new ATOM 0 HA PHE A 12 14.484 6.806 8.893 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.997 6.823 6.842 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.130 8.428 7.534 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.481 10.137 6.503 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.338 6.195 4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.597 10.974 4.462 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.454 7.017 2.783 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.080 9.415 2.587 1.00 0.00 H new ATOM 207 N CYS A 13 15.217 4.837 7.310 1.00 0.00 N ATOM 208 CA CYS A 13 15.984 3.845 6.540 1.00 0.00 C ATOM 209 C CYS A 13 15.304 2.477 6.607 1.00 0.00 C ATOM 210 O CYS A 13 14.923 2.011 7.663 1.00 0.00 O ATOM 211 CB CYS A 13 17.359 3.856 7.214 1.00 0.00 C ATOM 212 SG CYS A 13 18.202 2.260 7.024 1.00 0.00 S ATOM 0 H CYS A 13 14.449 4.483 7.881 1.00 0.00 H new ATOM 0 HA CYS A 13 16.056 4.070 5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.972 4.647 6.781 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.245 4.085 8.274 1.00 0.00 H new ATOM 217 N VAL A 14 15.141 1.843 5.482 1.00 0.00 N ATOM 218 CA VAL A 14 14.475 0.515 5.461 1.00 0.00 C ATOM 219 C VAL A 14 14.771 -0.206 4.141 1.00 0.00 C ATOM 220 O VAL A 14 15.089 0.405 3.134 1.00 0.00 O ATOM 221 CB VAL A 14 12.985 0.834 5.613 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.137 -0.137 4.785 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.594 0.719 7.087 1.00 0.00 C ATOM 0 H VAL A 14 15.442 2.190 4.571 1.00 0.00 H new ATOM 0 HA VAL A 14 14.825 -0.151 6.250 1.00 0.00 H new ATOM 0 HB VAL A 14 12.804 1.847 5.255 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.082 0.107 4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.410 -0.052 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.315 -1.157 5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.534 0.945 7.201 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.788 -0.295 7.437 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.181 1.425 7.675 1.00 0.00 H new ATOM 233 N CYS A 15 14.672 -1.504 4.151 1.00 0.00 N ATOM 234 CA CYS A 15 14.941 -2.294 2.914 1.00 0.00 C ATOM 235 C CYS A 15 13.813 -3.302 2.674 1.00 0.00 C ATOM 236 O CYS A 15 13.516 -4.132 3.510 1.00 0.00 O ATOM 237 CB CYS A 15 16.260 -3.022 3.178 1.00 0.00 C ATOM 238 SG CYS A 15 17.556 -2.343 2.111 1.00 0.00 S ATOM 0 H CYS A 15 14.415 -2.058 4.968 1.00 0.00 H new ATOM 0 HA CYS A 15 14.998 -1.661 2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.543 -2.913 4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.142 -4.089 2.989 1.00 0.00 H new ATOM 243 N VAL A 16 13.195 -3.234 1.528 1.00 0.00 N ATOM 244 CA VAL A 16 12.088 -4.174 1.193 1.00 0.00 C ATOM 245 C VAL A 16 12.004 -4.326 -0.312 1.00 0.00 C ATOM 246 O VAL A 16 11.856 -3.366 -1.040 1.00 0.00 O ATOM 247 CB VAL A 16 10.812 -3.530 1.751 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.599 -4.396 1.399 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.917 -3.411 3.273 1.00 0.00 C ATOM 0 H VAL A 16 13.413 -2.556 0.798 1.00 0.00 H new ATOM 0 HA VAL A 16 12.239 -5.167 1.616 1.00 0.00 H new ATOM 0 HB VAL A 16 10.694 -2.539 1.313 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.695 -3.935 1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.516 -4.482 0.316 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.722 -5.388 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.009 -2.953 3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.041 -4.403 3.708 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.776 -2.792 3.531 1.00 0.00 H new ATOM 259 N GLY A 17 12.096 -5.531 -0.782 1.00 0.00 N ATOM 260 CA GLY A 17 12.020 -5.756 -2.234 1.00 0.00 C ATOM 261 C GLY A 17 11.828 -7.227 -2.476 1.00 0.00 C ATOM 262 O GLY A 17 12.744 -8.015 -2.332 1.00 0.00 O ATOM 0 H GLY A 17 12.221 -6.371 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.193 -5.190 -2.663 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.931 -5.407 -2.720 1.00 0.00 H new ATOM 266 N ARG A 18 10.647 -7.620 -2.833 1.00 0.00 N ATOM 267 CA ARG A 18 10.427 -9.053 -3.065 1.00 0.00 C ATOM 268 C ARG A 18 9.097 -9.297 -3.789 1.00 0.00 C ATOM 269 O ARG A 18 8.668 -10.438 -3.830 1.00 0.00 O ATOM 270 CB ARG A 18 10.455 -9.674 -1.661 1.00 0.00 C ATOM 271 CG ARG A 18 9.077 -9.585 -0.995 1.00 0.00 C ATOM 272 CD ARG A 18 8.600 -8.130 -0.962 1.00 0.00 C ATOM 273 NE ARG A 18 9.712 -7.370 -0.327 1.00 0.00 N ATOM 274 CZ ARG A 18 10.071 -7.637 0.902 1.00 0.00 C ATOM 275 NH1 ARG A 18 9.209 -7.511 1.874 1.00 0.00 N ATOM 276 NH2 ARG A 18 11.288 -8.031 1.159 1.00 0.00 N ATOM 277 OXT ARG A 18 8.532 -8.337 -4.288 1.00 0.00 O ATOM 0 H ARG A 18 9.837 -7.016 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 18 11.182 -9.498 -3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.765 -10.717 -1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.194 -9.160 -1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.360 -10.198 -1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.128 -9.982 0.019 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.393 -7.760 -1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.678 -8.031 -0.390 1.00 0.00 H new ATOM 0 HE ARG A 18 10.194 -6.640 -0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.257 -7.205 1.675 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.488 -7.719 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.962 -8.132 0.400 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.565 -8.238 2.119 1.00 0.00 H new TER 291 ARG A 18