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+ 144:sc= -0.156 (180deg=-1.13) USER MOD Single : A 7 TYR OH : rot 138:sc= -1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.670 -10.211 -10.610 1.00 0.00 N ATOM 2 CA ARG A 1 11.523 -9.182 -9.538 1.00 0.00 C ATOM 3 C ARG A 1 10.254 -8.350 -9.772 1.00 0.00 C ATOM 4 O ARG A 1 9.247 -8.857 -10.226 1.00 0.00 O ATOM 5 CB ARG A 1 12.783 -8.314 -9.641 1.00 0.00 C ATOM 6 CG ARG A 1 12.750 -7.496 -10.933 1.00 0.00 C ATOM 7 CD ARG A 1 14.180 -7.177 -11.368 1.00 0.00 C ATOM 8 NE ARG A 1 14.784 -8.500 -11.690 1.00 0.00 N ATOM 9 CZ ARG A 1 15.916 -8.560 -12.339 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.917 -7.804 -11.979 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.046 -9.377 -13.348 1.00 0.00 N ATOM 0 H1 ARG A 1 12.677 -10.333 -10.838 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.277 -11.115 -10.279 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.158 -9.902 -11.461 1.00 0.00 H new ATOM 0 HA ARG A 1 11.424 -9.625 -8.547 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.847 -7.648 -8.781 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.672 -8.945 -9.623 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.236 -8.053 -11.716 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.191 -6.573 -10.778 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.192 -6.516 -12.234 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.732 -6.673 -10.575 1.00 0.00 H new ATOM 0 HE ARG A 1 14.314 -9.359 -11.404 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.816 -7.165 -11.190 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.800 -7.852 -12.487 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.264 -9.968 -13.630 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.930 -9.424 -13.855 1.00 0.00 H new ATOM 27 N GLY A 2 10.297 -7.079 -9.467 1.00 0.00 N ATOM 28 CA GLY A 2 9.095 -6.220 -9.673 1.00 0.00 C ATOM 29 C GLY A 2 9.187 -4.988 -8.771 1.00 0.00 C ATOM 30 O GLY A 2 8.683 -3.931 -9.095 1.00 0.00 O ATOM 0 H GLY A 2 11.112 -6.600 -9.085 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.028 -5.915 -10.717 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.190 -6.783 -9.446 1.00 0.00 H new ATOM 34 N GLY A 3 9.829 -5.117 -7.640 1.00 0.00 N ATOM 35 CA GLY A 3 9.957 -3.956 -6.714 1.00 0.00 C ATOM 36 C GLY A 3 11.165 -4.139 -5.835 1.00 0.00 C ATOM 37 O GLY A 3 11.240 -5.066 -5.050 1.00 0.00 O ATOM 0 H GLY A 3 10.271 -5.978 -7.318 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.047 -3.032 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.060 -3.866 -6.102 1.00 0.00 H new ATOM 41 N ARG A 4 12.102 -3.244 -5.925 1.00 0.00 N ATOM 42 CA ARG A 4 13.271 -3.360 -5.056 1.00 0.00 C ATOM 43 C ARG A 4 13.484 -2.021 -4.380 1.00 0.00 C ATOM 44 O ARG A 4 13.949 -1.072 -4.980 1.00 0.00 O ATOM 45 CB ARG A 4 14.460 -3.696 -5.961 1.00 0.00 C ATOM 46 CG ARG A 4 14.164 -4.956 -6.788 1.00 0.00 C ATOM 47 CD ARG A 4 13.301 -4.628 -8.021 1.00 0.00 C ATOM 48 NE ARG A 4 13.591 -3.209 -8.377 1.00 0.00 N ATOM 49 CZ ARG A 4 14.365 -2.936 -9.391 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.372 -2.118 -9.244 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.133 -3.480 -10.555 1.00 0.00 N ATOM 0 H ARG A 4 12.099 -2.447 -6.561 1.00 0.00 H new ATOM 0 HA ARG A 4 13.150 -4.128 -4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.668 -2.857 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.353 -3.852 -5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.101 -5.411 -7.108 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.650 -5.689 -6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.542 -5.293 -8.851 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.242 -4.764 -7.800 1.00 0.00 H new ATOM 0 HE ARG A 4 13.184 -2.452 -7.828 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.554 -1.692 -8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.976 -1.905 -10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.346 -4.119 -10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.738 -3.266 -11.348 1.00 0.00 H new ATOM 65 N LEU A 5 13.148 -1.941 -3.137 1.00 0.00 N ATOM 66 CA LEU A 5 13.322 -0.676 -2.406 1.00 0.00 C ATOM 67 C LEU A 5 14.345 -0.888 -1.305 1.00 0.00 C ATOM 68 O LEU A 5 14.119 -1.598 -0.346 1.00 0.00 O ATOM 69 CB LEU A 5 11.937 -0.352 -1.834 1.00 0.00 C ATOM 70 CG LEU A 5 10.906 -0.224 -2.971 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.487 0.605 -4.118 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.527 -1.613 -3.499 1.00 0.00 C ATOM 0 H LEU A 5 12.756 -2.707 -2.590 1.00 0.00 H new ATOM 0 HA LEU A 5 13.683 0.142 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.630 -1.136 -1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.979 0.577 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 5 10.018 0.271 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.749 0.689 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.743 1.600 -3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.383 0.117 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.798 -1.510 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.418 -2.113 -3.879 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.096 -2.204 -2.691 1.00 0.00 H new ATOM 84 N CYS A 6 15.474 -0.280 -1.454 1.00 0.00 N ATOM 85 CA CYS A 6 16.554 -0.431 -0.437 1.00 0.00 C ATOM 86 C CYS A 6 17.357 0.851 -0.330 1.00 0.00 C ATOM 87 O CYS A 6 17.931 1.334 -1.287 1.00 0.00 O ATOM 88 CB CYS A 6 17.427 -1.585 -0.933 1.00 0.00 C ATOM 89 SG CYS A 6 17.226 -3.017 0.159 1.00 0.00 S ATOM 0 H CYS A 6 15.706 0.324 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 6 16.155 -0.635 0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.149 -1.851 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.473 -1.278 -0.957 1.00 0.00 H new ATOM 94 N TYR A 7 17.373 1.411 0.837 1.00 0.00 N ATOM 95 CA TYR A 7 18.096 2.675 1.063 1.00 0.00 C ATOM 96 C TYR A 7 18.172 2.909 2.548 1.00 0.00 C ATOM 97 O TYR A 7 17.424 2.348 3.330 1.00 0.00 O ATOM 98 CB TYR A 7 17.255 3.756 0.417 1.00 0.00 C ATOM 99 CG TYR A 7 15.882 3.309 0.435 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.212 3.237 1.636 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.301 2.950 -0.750 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.907 2.794 1.651 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.001 2.504 -0.768 1.00 0.00 C ATOM 104 CZ TYR A 7 13.280 2.420 0.442 1.00 0.00 C ATOM 105 OH TYR A 7 11.974 1.974 0.445 1.00 0.00 O ATOM 0 H TYR A 7 16.904 1.035 1.661 1.00 0.00 H new ATOM 0 HA TYR A 7 19.105 2.663 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.359 4.697 0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.585 3.938 -0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.703 3.524 2.554 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.863 3.017 -1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.366 2.733 2.584 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.535 2.220 -1.700 1.00 0.00 H new ATOM 0 HH TYR A 7 11.492 2.368 -0.312 1.00 0.00 H new ATOM 115 N CYS A 8 19.069 3.717 2.929 1.00 0.00 N ATOM 116 CA CYS A 8 19.238 4.008 4.370 1.00 0.00 C ATOM 117 C CYS A 8 19.725 5.438 4.598 1.00 0.00 C ATOM 118 O CYS A 8 20.783 5.846 4.162 1.00 0.00 O ATOM 119 CB CYS A 8 20.260 2.994 4.823 1.00 0.00 C ATOM 120 SG CYS A 8 20.199 2.824 6.623 1.00 0.00 S ATOM 0 H CYS A 8 19.713 4.207 2.308 1.00 0.00 H new ATOM 0 HA CYS A 8 18.303 3.936 4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.064 2.031 4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.257 3.305 4.512 1.00 0.00 H new ATOM 125 N ARG A 9 18.918 6.184 5.278 1.00 0.00 N ATOM 126 CA ARG A 9 19.211 7.606 5.588 1.00 0.00 C ATOM 127 C ARG A 9 19.043 7.841 7.090 1.00 0.00 C ATOM 128 O ARG A 9 18.103 7.354 7.682 1.00 0.00 O ATOM 129 CB ARG A 9 18.167 8.390 4.806 1.00 0.00 C ATOM 130 CG ARG A 9 18.644 8.566 3.368 1.00 0.00 C ATOM 131 CD ARG A 9 18.365 7.294 2.564 1.00 0.00 C ATOM 132 NE ARG A 9 19.690 6.895 2.013 1.00 0.00 N ATOM 133 CZ ARG A 9 19.849 6.772 0.724 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.411 5.702 0.233 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.446 7.722 -0.076 1.00 0.00 N ATOM 0 H ARG A 9 18.027 5.855 5.650 1.00 0.00 H new ATOM 0 HA ARG A 9 20.226 7.901 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.212 7.864 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.004 9.363 5.269 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.137 9.415 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.711 8.788 3.355 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.947 6.510 3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.645 7.479 1.767 1.00 0.00 H new ATOM 0 HE ARG A 9 20.472 6.718 2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.727 4.960 0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.534 5.608 -0.775 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.007 8.559 0.307 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.570 7.627 -1.084 1.00 0.00 H new ATOM 149 N PRO A 10 19.952 8.565 7.682 1.00 0.00 N ATOM 150 CA PRO A 10 19.862 8.826 9.140 1.00 0.00 C ATOM 151 C PRO A 10 18.489 9.424 9.490 1.00 0.00 C ATOM 152 O PRO A 10 18.070 9.416 10.631 1.00 0.00 O ATOM 153 CB PRO A 10 21.034 9.779 9.401 1.00 0.00 C ATOM 154 CG PRO A 10 21.323 10.374 8.063 1.00 0.00 C ATOM 155 CD PRO A 10 21.098 9.250 7.085 1.00 0.00 C ATOM 0 HA PRO A 10 19.934 7.935 9.764 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.770 10.545 10.130 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.900 9.248 9.797 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.665 11.217 7.855 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.346 10.747 8.009 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.879 9.617 6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.968 8.598 7.003 1.00 0.00 H new ATOM 163 N ARG A 11 17.767 9.895 8.502 1.00 0.00 N ATOM 164 CA ARG A 11 16.403 10.440 8.748 1.00 0.00 C ATOM 165 C ARG A 11 15.393 9.292 8.794 1.00 0.00 C ATOM 166 O ARG A 11 14.357 9.367 9.425 1.00 0.00 O ATOM 167 CB ARG A 11 16.135 11.359 7.558 1.00 0.00 C ATOM 168 CG ARG A 11 17.038 12.589 7.656 1.00 0.00 C ATOM 169 CD ARG A 11 16.901 13.422 6.382 1.00 0.00 C ATOM 170 NE ARG A 11 15.656 14.216 6.577 1.00 0.00 N ATOM 171 CZ ARG A 11 15.305 15.109 5.692 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.053 15.226 5.343 1.00 0.00 N ATOM 173 NH2 ARG A 11 16.207 15.886 5.155 1.00 0.00 N ATOM 0 H ARG A 11 18.071 9.924 7.529 1.00 0.00 H new ATOM 0 HA ARG A 11 16.320 10.973 9.695 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.324 10.829 6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.088 11.662 7.546 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.764 13.186 8.526 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.075 12.283 7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.765 14.071 6.239 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.830 12.786 5.500 1.00 0.00 H new ATOM 0 HE ARG A 11 15.077 14.062 7.403 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.348 14.619 5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.779 15.924 4.651 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.186 15.795 5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.933 16.584 4.463 1.00 0.00 H new ATOM 187 N PHE A 12 15.700 8.244 8.098 1.00 0.00 N ATOM 188 CA PHE A 12 14.807 7.054 8.019 1.00 0.00 C ATOM 189 C PHE A 12 15.578 5.990 7.265 1.00 0.00 C ATOM 190 O PHE A 12 16.493 6.314 6.536 1.00 0.00 O ATOM 191 CB PHE A 12 13.645 7.506 7.165 1.00 0.00 C ATOM 192 CG PHE A 12 14.251 8.030 5.902 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.573 9.375 5.816 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.537 7.161 4.847 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.175 9.880 4.667 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.139 7.656 3.691 1.00 0.00 C ATOM 197 CZ PHE A 12 15.459 9.020 3.595 1.00 0.00 C ATOM 0 H PHE A 12 16.562 8.155 7.560 1.00 0.00 H new ATOM 0 HA PHE A 12 14.481 6.675 8.988 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.965 6.679 6.959 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.065 8.278 7.670 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.356 10.034 6.644 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.293 6.112 4.926 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.422 10.929 4.601 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.359 6.991 2.869 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.922 9.406 2.699 1.00 0.00 H new ATOM 207 N CYS A 13 15.245 4.749 7.365 1.00 0.00 N ATOM 208 CA CYS A 13 16.029 3.789 6.573 1.00 0.00 C ATOM 209 C CYS A 13 15.382 2.405 6.618 1.00 0.00 C ATOM 210 O CYS A 13 15.027 1.906 7.668 1.00 0.00 O ATOM 211 CB CYS A 13 17.407 3.819 7.239 1.00 0.00 C ATOM 212 SG CYS A 13 18.295 2.256 6.994 1.00 0.00 S ATOM 0 H CYS A 13 14.493 4.366 7.938 1.00 0.00 H new ATOM 0 HA CYS A 13 16.088 4.036 5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.994 4.641 6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.293 4.011 8.306 1.00 0.00 H new ATOM 217 N VAL A 14 15.216 1.793 5.481 1.00 0.00 N ATOM 218 CA VAL A 14 14.579 0.451 5.441 1.00 0.00 C ATOM 219 C VAL A 14 14.866 -0.235 4.100 1.00 0.00 C ATOM 220 O VAL A 14 15.155 0.401 3.101 1.00 0.00 O ATOM 221 CB VAL A 14 13.085 0.735 5.624 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.244 -0.245 4.798 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.723 0.591 7.103 1.00 0.00 C ATOM 0 H VAL A 14 15.496 2.167 4.574 1.00 0.00 H new ATOM 0 HA VAL A 14 14.958 -0.224 6.208 1.00 0.00 H new ATOM 0 HB VAL A 14 12.875 1.749 5.283 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.186 -0.027 4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.496 -0.141 3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.451 -1.265 5.122 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.660 0.792 7.239 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.946 -0.423 7.435 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.305 1.301 7.691 1.00 0.00 H new ATOM 233 N CYS A 15 14.791 -1.536 4.085 1.00 0.00 N ATOM 234 CA CYS A 15 15.053 -2.297 2.829 1.00 0.00 C ATOM 235 C CYS A 15 13.930 -3.310 2.584 1.00 0.00 C ATOM 236 O CYS A 15 13.656 -4.163 3.406 1.00 0.00 O ATOM 237 CB CYS A 15 16.381 -3.017 3.062 1.00 0.00 C ATOM 238 SG CYS A 15 17.659 -2.301 1.998 1.00 0.00 S ATOM 0 H CYS A 15 14.558 -2.111 4.895 1.00 0.00 H new ATOM 0 HA CYS A 15 15.095 -1.646 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.674 -2.930 4.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.271 -4.080 2.850 1.00 0.00 H new ATOM 243 N VAL A 16 13.290 -3.220 1.453 1.00 0.00 N ATOM 244 CA VAL A 16 12.185 -4.165 1.120 1.00 0.00 C ATOM 245 C VAL A 16 12.063 -4.286 -0.387 1.00 0.00 C ATOM 246 O VAL A 16 11.884 -3.313 -1.090 1.00 0.00 O ATOM 247 CB VAL A 16 10.917 -3.547 1.720 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.703 -4.406 1.355 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.044 -3.481 3.243 1.00 0.00 C ATOM 0 H VAL A 16 13.487 -2.523 0.735 1.00 0.00 H new ATOM 0 HA VAL A 16 12.359 -5.165 1.516 1.00 0.00 H new ATOM 0 HB VAL A 16 10.789 -2.541 1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.803 -3.964 1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.604 -4.453 0.271 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.837 -5.412 1.751 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.140 -3.041 3.665 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.178 -4.487 3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.905 -2.868 3.510 1.00 0.00 H new ATOM 259 N GLY A 17 12.157 -5.480 -0.883 1.00 0.00 N ATOM 260 CA GLY A 17 12.045 -5.680 -2.336 1.00 0.00 C ATOM 261 C GLY A 17 11.849 -7.147 -2.593 1.00 0.00 C ATOM 262 O GLY A 17 12.766 -7.937 -2.465 1.00 0.00 O ATOM 0 H GLY A 17 12.308 -6.328 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.207 -5.109 -2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.943 -5.322 -2.840 1.00 0.00 H new ATOM 266 N ARG A 18 10.665 -7.536 -2.944 1.00 0.00 N ATOM 267 CA ARG A 18 10.443 -8.964 -3.187 1.00 0.00 C ATOM 268 C ARG A 18 9.096 -9.207 -3.881 1.00 0.00 C ATOM 269 O ARG A 18 8.669 -10.349 -3.920 1.00 0.00 O ATOM 270 CB ARG A 18 10.520 -9.606 -1.790 1.00 0.00 C ATOM 271 CG ARG A 18 9.209 -9.411 -1.019 1.00 0.00 C ATOM 272 CD ARG A 18 9.372 -8.258 -0.032 1.00 0.00 C ATOM 273 NE ARG A 18 9.264 -7.030 -0.868 1.00 0.00 N ATOM 274 CZ ARG A 18 8.118 -6.688 -1.410 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.015 -7.320 -1.100 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.078 -5.704 -2.266 1.00 0.00 N ATOM 277 OXT ARG A 18 8.518 -8.245 -4.360 1.00 0.00 O ATOM 0 H ARG A 18 9.854 -6.930 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 18 11.179 -9.398 -3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.733 -10.670 -1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.344 -9.166 -1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.394 -9.200 -1.712 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.947 -10.326 -0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.600 -8.283 0.738 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.334 -8.306 0.479 1.00 0.00 H new ATOM 0 HE ARG A 18 10.088 -6.449 -1.021 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.039 -8.089 -0.430 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.131 -7.044 -1.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.934 -5.206 -2.510 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.191 -5.433 -2.691 1.00 0.00 H new TER 291 ARG A 18