USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.023 -7.062 -10.789 1.00 0.00 N ATOM 2 CA ARG A 1 13.001 -7.482 -9.786 1.00 0.00 C ATOM 3 C ARG A 1 11.700 -6.703 -10.000 1.00 0.00 C ATOM 4 O ARG A 1 11.705 -5.590 -10.487 1.00 0.00 O ATOM 5 CB ARG A 1 13.616 -7.139 -8.427 1.00 0.00 C ATOM 6 CG ARG A 1 13.329 -8.269 -7.435 1.00 0.00 C ATOM 7 CD ARG A 1 14.137 -9.510 -7.821 1.00 0.00 C ATOM 8 NE ARG A 1 15.564 -9.102 -7.682 1.00 0.00 N ATOM 9 CZ ARG A 1 16.506 -9.831 -8.215 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.405 -9.277 -8.982 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.550 -11.114 -7.982 1.00 0.00 N ATOM 0 H1 ARG A 1 14.901 -7.597 -10.634 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.667 -7.251 -11.748 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.214 -6.045 -10.685 1.00 0.00 H new ATOM 0 HA ARG A 1 12.754 -8.541 -9.865 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.692 -6.995 -8.529 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.203 -6.201 -8.055 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.589 -7.954 -6.424 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.264 -8.502 -7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.902 -10.352 -7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.914 -9.824 -8.841 1.00 0.00 H new ATOM 0 HE ARG A 1 15.804 -8.253 -7.170 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.371 -8.274 -9.165 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.141 -9.847 -9.399 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.848 -11.548 -7.383 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.287 -11.683 -8.399 1.00 0.00 H new ATOM 27 N GLY A 2 10.585 -7.282 -9.638 1.00 0.00 N ATOM 28 CA GLY A 2 9.283 -6.577 -9.818 1.00 0.00 C ATOM 29 C GLY A 2 9.217 -5.385 -8.862 1.00 0.00 C ATOM 30 O GLY A 2 8.679 -4.344 -9.186 1.00 0.00 O ATOM 0 H GLY A 2 10.521 -8.213 -9.226 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.180 -6.237 -10.849 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.456 -7.260 -9.623 1.00 0.00 H new ATOM 34 N GLY A 3 9.768 -5.531 -7.689 1.00 0.00 N ATOM 35 CA GLY A 3 9.753 -4.417 -6.704 1.00 0.00 C ATOM 36 C GLY A 3 10.934 -4.557 -5.786 1.00 0.00 C ATOM 37 O GLY A 3 11.083 -5.545 -5.092 1.00 0.00 O ATOM 0 H GLY A 3 10.231 -6.382 -7.370 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.790 -3.458 -7.220 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.826 -4.435 -6.130 1.00 0.00 H new ATOM 41 N ARG A 4 11.759 -3.561 -5.739 1.00 0.00 N ATOM 42 CA ARG A 4 12.893 -3.633 -4.826 1.00 0.00 C ATOM 43 C ARG A 4 13.138 -2.273 -4.225 1.00 0.00 C ATOM 44 O ARG A 4 13.636 -1.367 -4.863 1.00 0.00 O ATOM 45 CB ARG A 4 14.113 -4.114 -5.619 1.00 0.00 C ATOM 46 CG ARG A 4 14.305 -3.301 -6.901 1.00 0.00 C ATOM 47 CD ARG A 4 13.278 -3.730 -7.946 1.00 0.00 C ATOM 48 NE ARG A 4 12.502 -2.493 -8.222 1.00 0.00 N ATOM 49 CZ ARG A 4 12.106 -2.219 -9.435 1.00 0.00 C ATOM 50 NH1 ARG A 4 11.339 -3.058 -10.077 1.00 0.00 N ATOM 51 NH2 ARG A 4 12.479 -1.107 -10.007 1.00 0.00 N ATOM 0 H ARG A 4 11.689 -2.708 -6.294 1.00 0.00 H new ATOM 0 HA ARG A 4 12.696 -4.330 -4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.006 -4.034 -4.999 1.00 0.00 H new ATOM 0 HB3 ARG A 4 13.993 -5.168 -5.870 1.00 0.00 H new ATOM 0 HG2 ARG A 4 14.197 -2.238 -6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 4 15.313 -3.448 -7.288 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.761 -4.107 -8.848 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.637 -4.527 -7.571 1.00 0.00 H new ATOM 0 HE ARG A 4 12.278 -1.854 -7.459 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.049 -3.928 -9.631 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.030 -2.843 -11.025 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.080 -0.452 -9.506 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.170 -0.892 -10.955 1.00 0.00 H new ATOM 65 N LEU A 5 12.802 -2.132 -2.988 1.00 0.00 N ATOM 66 CA LEU A 5 13.022 -0.844 -2.318 1.00 0.00 C ATOM 67 C LEU A 5 14.087 -1.030 -1.249 1.00 0.00 C ATOM 68 O LEU A 5 13.896 -1.721 -0.270 1.00 0.00 O ATOM 69 CB LEU A 5 11.675 -0.458 -1.695 1.00 0.00 C ATOM 70 CG LEU A 5 10.576 -0.388 -2.768 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.099 0.321 -4.021 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.119 -1.803 -3.137 1.00 0.00 C ATOM 0 H LEU A 5 12.382 -2.859 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 5 13.364 -0.064 -2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.400 -1.187 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.764 0.507 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 5 9.733 0.175 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.310 0.363 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.409 1.334 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.951 -0.228 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.340 -1.747 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.966 -2.369 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.725 -2.301 -2.251 1.00 0.00 H new ATOM 84 N CYS A 6 15.207 -0.420 -1.446 1.00 0.00 N ATOM 85 CA CYS A 6 16.320 -0.546 -0.461 1.00 0.00 C ATOM 86 C CYS A 6 17.119 0.743 -0.404 1.00 0.00 C ATOM 87 O CYS A 6 17.649 1.216 -1.391 1.00 0.00 O ATOM 88 CB CYS A 6 17.186 -1.705 -0.964 1.00 0.00 C ATOM 89 SG CYS A 6 17.052 -3.107 0.175 1.00 0.00 S ATOM 0 H CYS A 6 15.411 0.169 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 6 15.953 -0.734 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.867 -2.004 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.226 -1.387 -1.044 1.00 0.00 H new ATOM 94 N TYR A 7 17.175 1.322 0.754 1.00 0.00 N ATOM 95 CA TYR A 7 17.896 2.594 0.930 1.00 0.00 C ATOM 96 C TYR A 7 18.033 2.851 2.408 1.00 0.00 C ATOM 97 O TYR A 7 17.326 2.295 3.229 1.00 0.00 O ATOM 98 CB TYR A 7 17.022 3.658 0.302 1.00 0.00 C ATOM 99 CG TYR A 7 15.654 3.199 0.380 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.032 2.816 -0.775 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.032 3.142 1.607 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.737 2.358 -0.735 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.733 2.688 1.680 1.00 0.00 C ATOM 104 CZ TYR A 7 13.063 2.289 0.502 1.00 0.00 C ATOM 105 OH TYR A 7 11.763 1.834 0.563 1.00 0.00 O ATOM 0 H TYR A 7 16.741 0.956 1.601 1.00 0.00 H new ATOM 0 HA TYR A 7 18.887 2.584 0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.138 4.607 0.825 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.311 3.828 -0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.557 2.873 -1.717 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.555 3.449 2.500 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.239 2.053 -1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.229 2.637 2.634 1.00 0.00 H new ATOM 0 HH TYR A 7 11.454 1.851 1.493 1.00 0.00 H new ATOM 115 N CYS A 8 18.940 3.671 2.738 1.00 0.00 N ATOM 116 CA CYS A 8 19.171 3.983 4.166 1.00 0.00 C ATOM 117 C CYS A 8 19.659 5.418 4.357 1.00 0.00 C ATOM 118 O CYS A 8 20.692 5.827 3.866 1.00 0.00 O ATOM 119 CB CYS A 8 20.220 2.979 4.581 1.00 0.00 C ATOM 120 SG CYS A 8 20.255 2.834 6.383 1.00 0.00 S ATOM 0 H CYS A 8 19.552 4.157 2.083 1.00 0.00 H new ATOM 0 HA CYS A 8 18.262 3.916 4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.004 2.009 4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.198 3.289 4.213 1.00 0.00 H new ATOM 125 N ARG A 9 18.882 6.167 5.067 1.00 0.00 N ATOM 126 CA ARG A 9 19.183 7.593 5.349 1.00 0.00 C ATOM 127 C ARG A 9 19.132 7.834 6.860 1.00 0.00 C ATOM 128 O ARG A 9 18.241 7.350 7.524 1.00 0.00 O ATOM 129 CB ARG A 9 18.070 8.364 4.653 1.00 0.00 C ATOM 130 CG ARG A 9 18.435 8.564 3.185 1.00 0.00 C ATOM 131 CD ARG A 9 18.149 7.284 2.393 1.00 0.00 C ATOM 132 NE ARG A 9 19.450 6.938 1.752 1.00 0.00 N ATOM 133 CZ ARG A 9 19.572 6.992 0.454 1.00 0.00 C ATOM 134 NH1 ARG A 9 19.537 5.895 -0.252 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.732 8.144 -0.139 1.00 0.00 N ATOM 0 H ARG A 9 18.011 5.838 5.483 1.00 0.00 H new ATOM 0 HA ARG A 9 20.171 7.896 5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.129 7.820 4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.923 9.329 5.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 17.863 9.394 2.770 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.489 8.828 3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.804 6.483 3.046 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.370 7.445 1.647 1.00 0.00 H new ATOM 0 HE ARG A 9 20.244 6.659 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.414 4.994 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.632 5.938 -1.267 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.762 9.002 0.412 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.827 8.186 -1.154 1.00 0.00 H new ATOM 149 N PRO A 10 20.084 8.563 7.378 1.00 0.00 N ATOM 150 CA PRO A 10 20.105 8.828 8.838 1.00 0.00 C ATOM 151 C PRO A 10 18.764 9.434 9.289 1.00 0.00 C ATOM 152 O PRO A 10 18.444 9.453 10.461 1.00 0.00 O ATOM 153 CB PRO A 10 21.296 9.777 9.007 1.00 0.00 C ATOM 154 CG PRO A 10 21.488 10.367 7.650 1.00 0.00 C ATOM 155 CD PRO A 10 21.183 9.243 6.694 1.00 0.00 C ATOM 0 HA PRO A 10 20.220 7.938 9.457 1.00 0.00 H new ATOM 0 HB2 PRO A 10 21.090 10.547 9.751 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.187 9.243 9.339 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.822 11.214 7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.506 10.733 7.518 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.889 9.610 5.711 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.041 8.587 6.546 1.00 0.00 H new ATOM 163 N ARG A 11 17.960 9.884 8.355 1.00 0.00 N ATOM 164 CA ARG A 11 16.619 10.436 8.704 1.00 0.00 C ATOM 165 C ARG A 11 15.606 9.294 8.806 1.00 0.00 C ATOM 166 O ARG A 11 14.610 9.377 9.497 1.00 0.00 O ATOM 167 CB ARG A 11 16.275 11.380 7.549 1.00 0.00 C ATOM 168 CG ARG A 11 17.279 12.538 7.507 1.00 0.00 C ATOM 169 CD ARG A 11 17.266 13.296 8.838 1.00 0.00 C ATOM 170 NE ARG A 11 15.856 13.740 9.021 1.00 0.00 N ATOM 171 CZ ARG A 11 15.562 15.011 8.988 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.806 15.529 9.918 1.00 0.00 N ATOM 173 NH2 ARG A 11 16.022 15.763 8.026 1.00 0.00 N ATOM 0 H ARG A 11 18.180 9.891 7.359 1.00 0.00 H new ATOM 0 HA ARG A 11 16.606 10.956 9.662 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.294 10.836 6.605 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.264 11.768 7.673 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.280 12.155 7.308 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.029 13.216 6.691 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.587 12.655 9.659 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.947 14.147 8.813 1.00 0.00 H new ATOM 0 HE ARG A 11 15.120 13.050 9.172 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.446 14.940 10.669 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.575 16.522 9.893 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.612 15.357 7.299 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.792 16.756 8.001 1.00 0.00 H new ATOM 187 N PHE A 12 15.866 8.243 8.097 1.00 0.00 N ATOM 188 CA PHE A 12 14.963 7.058 8.074 1.00 0.00 C ATOM 189 C PHE A 12 15.683 5.993 7.275 1.00 0.00 C ATOM 190 O PHE A 12 16.555 6.316 6.494 1.00 0.00 O ATOM 191 CB PHE A 12 13.749 7.513 7.295 1.00 0.00 C ATOM 192 CG PHE A 12 14.274 8.031 5.994 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.489 7.159 4.926 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.589 9.375 5.884 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.014 7.650 3.731 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.114 9.876 4.696 1.00 0.00 C ATOM 197 CZ PHE A 12 15.327 9.013 3.611 1.00 0.00 C ATOM 0 H PHE A 12 16.695 8.148 7.510 1.00 0.00 H new ATOM 0 HA PHE A 12 14.695 6.681 9.061 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.054 6.688 7.136 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.206 8.289 7.835 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.250 6.110 5.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.427 10.036 6.722 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.180 6.982 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.356 10.925 4.610 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.731 9.396 2.686 1.00 0.00 H new ATOM 207 N CYS A 13 15.356 4.753 7.397 1.00 0.00 N ATOM 208 CA CYS A 13 16.092 3.793 6.561 1.00 0.00 C ATOM 209 C CYS A 13 15.447 2.410 6.647 1.00 0.00 C ATOM 210 O CYS A 13 15.132 1.923 7.714 1.00 0.00 O ATOM 211 CB CYS A 13 17.505 3.824 7.150 1.00 0.00 C ATOM 212 SG CYS A 13 18.378 2.261 6.859 1.00 0.00 S ATOM 0 H CYS A 13 14.639 4.371 8.014 1.00 0.00 H new ATOM 0 HA CYS A 13 16.092 4.037 5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 13 18.068 4.645 6.706 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.450 4.018 8.221 1.00 0.00 H new ATOM 217 N VAL A 14 15.238 1.788 5.524 1.00 0.00 N ATOM 218 CA VAL A 14 14.599 0.448 5.522 1.00 0.00 C ATOM 219 C VAL A 14 14.834 -0.253 4.179 1.00 0.00 C ATOM 220 O VAL A 14 15.083 0.374 3.163 1.00 0.00 O ATOM 221 CB VAL A 14 13.114 0.737 5.760 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.239 -0.240 4.968 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.808 0.596 7.252 1.00 0.00 C ATOM 0 H VAL A 14 15.484 2.152 4.603 1.00 0.00 H new ATOM 0 HA VAL A 14 15.006 -0.221 6.281 1.00 0.00 H new ATOM 0 HB VAL A 14 12.895 1.751 5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.188 -0.018 5.151 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.451 -0.138 3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.454 -1.260 5.285 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.752 0.801 7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.040 -0.418 7.577 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.414 1.305 7.816 1.00 0.00 H new ATOM 233 N CYS A 15 14.760 -1.553 4.181 1.00 0.00 N ATOM 234 CA CYS A 15 14.972 -2.325 2.923 1.00 0.00 C ATOM 235 C CYS A 15 13.844 -3.343 2.732 1.00 0.00 C ATOM 236 O CYS A 15 13.594 -4.178 3.579 1.00 0.00 O ATOM 237 CB CYS A 15 16.312 -3.039 3.107 1.00 0.00 C ATOM 238 SG CYS A 15 17.540 -2.335 1.977 1.00 0.00 S ATOM 0 H CYS A 15 14.560 -2.120 5.005 1.00 0.00 H new ATOM 0 HA CYS A 15 14.975 -1.681 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.651 -2.936 4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.196 -4.106 2.915 1.00 0.00 H new ATOM 243 N VAL A 16 13.174 -3.277 1.617 1.00 0.00 N ATOM 244 CA VAL A 16 12.063 -4.225 1.331 1.00 0.00 C ATOM 245 C VAL A 16 11.901 -4.363 -0.169 1.00 0.00 C ATOM 246 O VAL A 16 11.757 -3.393 -0.886 1.00 0.00 O ATOM 247 CB VAL A 16 10.811 -3.604 1.963 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.583 -4.450 1.615 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.972 -3.554 3.483 1.00 0.00 C ATOM 0 H VAL A 16 13.352 -2.595 0.880 1.00 0.00 H new ATOM 0 HA VAL A 16 12.248 -5.220 1.735 1.00 0.00 H new ATOM 0 HB VAL A 16 10.680 -2.594 1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.696 -4.006 2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.461 -4.486 0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.717 -5.461 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.081 -3.112 3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.108 -4.565 3.868 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.843 -2.949 3.737 1.00 0.00 H new ATOM 259 N GLY A 17 11.927 -5.567 -0.645 1.00 0.00 N ATOM 260 CA GLY A 17 11.780 -5.787 -2.092 1.00 0.00 C ATOM 261 C GLY A 17 11.490 -7.243 -2.321 1.00 0.00 C ATOM 262 O GLY A 17 12.360 -8.086 -2.202 1.00 0.00 O ATOM 0 H GLY A 17 12.045 -6.412 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.973 -5.172 -2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.691 -5.494 -2.615 1.00 0.00 H new ATOM 266 N ARG A 18 10.277 -7.561 -2.636 1.00 0.00 N ATOM 267 CA ARG A 18 9.957 -8.979 -2.852 1.00 0.00 C ATOM 268 C ARG A 18 8.581 -9.148 -3.507 1.00 0.00 C ATOM 269 O ARG A 18 8.100 -8.187 -4.084 1.00 0.00 O ATOM 270 CB ARG A 18 10.025 -9.597 -1.444 1.00 0.00 C ATOM 271 CG ARG A 18 8.725 -9.359 -0.670 1.00 0.00 C ATOM 272 CD ARG A 18 8.488 -7.860 -0.495 1.00 0.00 C ATOM 273 NE ARG A 18 7.573 -7.492 -1.609 1.00 0.00 N ATOM 274 CZ ARG A 18 6.329 -7.893 -1.597 1.00 0.00 C ATOM 275 NH1 ARG A 18 5.654 -7.906 -0.480 1.00 0.00 N ATOM 276 NH2 ARG A 18 5.756 -8.277 -2.707 1.00 0.00 N ATOM 277 OXT ARG A 18 8.034 -10.235 -3.419 1.00 0.00 O ATOM 0 H ARG A 18 9.503 -6.907 -2.752 1.00 0.00 H new ATOM 0 HA ARG A 18 10.646 -9.470 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.213 -10.668 -1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.862 -9.166 -0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.887 -9.808 -1.203 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.779 -9.843 0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.041 -7.640 0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.423 -7.302 -0.549 1.00 0.00 H new ATOM 0 HE ARG A 18 7.917 -6.925 -2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.097 -7.603 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.683 -8.220 -0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.280 -8.264 -3.582 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.785 -8.590 -2.698 1.00 0.00 H new TER 291 ARG A 18