USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 156 hydrogens (28 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA HN2 : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA H : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA HN2 : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA H : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.515 0.521 -3.574 1.00 0.00 N ATOM 2 CA GLY A 1 10.942 -0.818 -3.796 1.00 0.00 C ATOM 3 C GLY A 1 10.169 -1.840 -2.991 1.00 0.00 C ATOM 4 O GLY A 1 9.965 -2.973 -3.441 1.00 0.00 O ATOM 0 H2 GLY A 1 11.085 1.168 -4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.842 -1.052 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.001 -0.899 -3.550 1.00 0.00 H new ATOM 8 N VAL A 2 9.693 -1.439 -1.835 1.00 0.00 N ATOM 9 CA VAL A 2 9.021 -2.349 -0.939 1.00 0.00 C ATOM 10 C VAL A 2 7.529 -2.332 -1.188 1.00 0.00 C ATOM 11 O VAL A 2 6.870 -1.312 -1.017 1.00 0.00 O ATOM 12 CB VAL A 2 9.310 -2.003 0.544 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.599 -2.967 1.479 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.807 -2.007 0.818 1.00 0.00 C ATOM 0 H VAL A 2 9.760 -0.481 -1.492 1.00 0.00 H new ATOM 0 HA VAL A 2 9.407 -3.349 -1.137 1.00 0.00 H new ATOM 0 HB VAL A 2 8.926 -1.000 0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.820 -2.701 2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.524 -2.910 1.311 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.943 -3.983 1.285 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.986 -1.762 1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.214 -2.995 0.602 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.295 -1.267 0.183 1.00 0.00 H new HETATM 24 N ABA A 3 7.004 -3.440 -1.604 1.00 0.00 N HETATM 25 CA ABA A 3 5.596 -3.546 -1.843 1.00 0.00 C HETATM 26 C ABA A 3 4.899 -3.905 -0.550 1.00 0.00 C HETATM 27 O ABA A 3 5.267 -4.875 0.119 1.00 0.00 O HETATM 28 CB ABA A 3 5.306 -4.582 -2.922 1.00 0.00 C HETATM 29 CG ABA A 3 3.841 -4.713 -3.277 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.469 -3.756 -3.644 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.277 -5.007 -2.392 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.721 -5.470 -4.052 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.676 -5.551 -2.588 1.00 0.00 H new HETATM 0 HB2 ABA A 3 5.864 -4.320 -3.821 1.00 0.00 H new HETATM 0 HA ABA A 3 5.219 -2.588 -2.200 1.00 0.00 H new ATOM 37 N ARG A 4 3.947 -3.097 -0.178 1.00 0.00 N ATOM 38 CA ARG A 4 3.164 -3.317 1.003 1.00 0.00 C ATOM 39 C ARG A 4 1.714 -3.345 0.614 1.00 0.00 C ATOM 40 O ARG A 4 1.266 -2.523 -0.201 1.00 0.00 O ATOM 41 CB ARG A 4 3.394 -2.213 2.046 1.00 0.00 C ATOM 42 CG ARG A 4 4.819 -2.111 2.570 1.00 0.00 C ATOM 43 CD ARG A 4 5.277 -3.399 3.254 1.00 0.00 C ATOM 44 NE ARG A 4 4.445 -3.760 4.415 1.00 0.00 N ATOM 45 CZ ARG A 4 4.896 -4.369 5.514 1.00 0.00 C ATOM 46 NH1 ARG A 4 6.176 -4.728 5.603 1.00 0.00 N ATOM 47 NH2 ARG A 4 4.064 -4.633 6.516 1.00 0.00 N ATOM 0 H ARG A 4 3.690 -2.256 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 4 3.464 -4.264 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.115 -1.255 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.724 -2.385 2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.492 -1.881 1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.886 -1.283 3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.257 -4.215 2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.312 -3.285 3.577 1.00 0.00 H new ATOM 0 HE ARG A 4 3.453 -3.528 4.376 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.814 -4.538 4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.518 -5.193 6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.081 -4.370 6.445 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.408 -5.098 7.356 1.00 0.00 H new ATOM 61 N CYS A 5 0.996 -4.284 1.134 1.00 0.00 N ATOM 62 CA CYS A 5 -0.401 -4.377 0.848 1.00 0.00 C ATOM 63 C CYS A 5 -1.189 -3.556 1.834 1.00 0.00 C ATOM 64 O CYS A 5 -1.112 -3.762 3.059 1.00 0.00 O ATOM 65 CB CYS A 5 -0.826 -5.822 0.778 1.00 0.00 C ATOM 66 SG CYS A 5 0.153 -6.771 -0.449 1.00 0.00 S ATOM 0 H CYS A 5 1.354 -5.003 1.763 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.611 -3.954 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.716 -6.280 1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.883 -5.876 0.518 1.00 0.00 H new ATOM 71 N VAL A 6 -1.891 -2.581 1.301 1.00 0.00 N ATOM 72 CA VAL A 6 -2.594 -1.590 2.081 1.00 0.00 C ATOM 73 C VAL A 6 -4.020 -1.483 1.559 1.00 0.00 C ATOM 74 O VAL A 6 -4.284 -1.804 0.396 1.00 0.00 O ATOM 75 CB VAL A 6 -1.889 -0.186 1.910 1.00 0.00 C ATOM 76 CG1 VAL A 6 -2.533 0.893 2.768 1.00 0.00 C ATOM 77 CG2 VAL A 6 -0.398 -0.269 2.210 1.00 0.00 C ATOM 0 H VAL A 6 -1.990 -2.453 0.294 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.590 -1.879 3.132 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.021 0.095 0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.013 1.838 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.580 1.005 2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.468 0.609 3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.054 0.715 2.082 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.252 -0.605 3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.072 -0.976 1.526 1.00 0.00 H new HETATM 87 N ABA A 7 -4.933 -1.087 2.409 1.00 0.00 N HETATM 88 CA ABA A 7 -6.269 -0.824 1.988 1.00 0.00 C HETATM 89 C ABA A 7 -6.257 0.592 1.402 1.00 0.00 C HETATM 90 O ABA A 7 -6.404 1.593 2.116 1.00 0.00 O HETATM 91 CB ABA A 7 -7.232 -0.949 3.176 1.00 0.00 C HETATM 92 CG ABA A 7 -8.689 -0.886 2.801 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.923 -1.699 2.114 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -8.900 0.069 2.319 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -9.300 -0.982 3.698 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.017 -0.152 3.888 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.041 -1.893 3.686 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.614 -1.539 1.241 1.00 0.00 H new ATOM 100 N ARG A 8 -6.019 0.652 0.123 1.00 0.00 N ATOM 101 CA ARG A 8 -5.835 1.869 -0.601 1.00 0.00 C ATOM 102 C ARG A 8 -7.142 2.251 -1.250 1.00 0.00 C ATOM 103 O ARG A 8 -7.628 1.548 -2.144 1.00 0.00 O ATOM 104 CB ARG A 8 -4.748 1.663 -1.661 1.00 0.00 C ATOM 105 CG ARG A 8 -4.385 2.911 -2.438 1.00 0.00 C ATOM 106 CD ARG A 8 -3.310 2.623 -3.473 1.00 0.00 C ATOM 107 NE ARG A 8 -2.891 3.849 -4.163 1.00 0.00 N ATOM 108 CZ ARG A 8 -1.874 3.942 -5.039 1.00 0.00 C ATOM 109 NH1 ARG A 8 -1.203 2.851 -5.434 1.00 0.00 N ATOM 110 NH2 ARG A 8 -1.540 5.133 -5.525 1.00 0.00 N ATOM 0 H ARG A 8 -5.946 -0.180 -0.463 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.523 2.669 0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.851 1.280 -1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.082 0.898 -2.362 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.273 3.305 -2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.034 3.681 -1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.449 2.164 -2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.686 1.904 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.414 4.701 -3.962 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.461 1.934 -5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.434 2.938 -6.099 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.053 5.965 -5.233 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.771 5.215 -6.190 1.00 0.00 H new ATOM 124 N ARG A 9 -7.724 3.332 -0.767 1.00 0.00 N ATOM 125 CA ARG A 9 -9.011 3.849 -1.237 1.00 0.00 C ATOM 126 C ARG A 9 -10.093 2.813 -0.933 1.00 0.00 C ATOM 127 O ARG A 9 -11.024 2.589 -1.700 1.00 0.00 O ATOM 128 CB ARG A 9 -8.955 4.205 -2.739 1.00 0.00 C ATOM 129 CG ARG A 9 -10.123 5.029 -3.249 1.00 0.00 C ATOM 130 CD ARG A 9 -10.039 5.209 -4.752 1.00 0.00 C ATOM 131 NE ARG A 9 -11.081 6.106 -5.247 1.00 0.00 N ATOM 132 CZ ARG A 9 -11.821 5.918 -6.346 1.00 0.00 C ATOM 133 NH1 ARG A 9 -11.754 4.779 -7.026 1.00 0.00 N ATOM 134 NH2 ARG A 9 -12.665 6.856 -6.730 1.00 0.00 N ATOM 0 H ARG A 9 -7.313 3.893 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.251 4.775 -0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.032 4.752 -2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -8.904 3.280 -3.314 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.061 4.539 -2.989 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.127 6.004 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.060 5.607 -5.017 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.131 4.239 -5.241 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.260 6.952 -4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.133 4.033 -6.712 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.324 4.650 -7.862 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.750 7.717 -6.190 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.232 6.720 -7.567 1.00 0.00 H new ATOM 148 N GLY A 10 -9.928 2.169 0.202 1.00 0.00 N ATOM 149 CA GLY A 10 -10.822 1.135 0.626 1.00 0.00 C ATOM 150 C GLY A 10 -10.596 -0.197 -0.086 1.00 0.00 C ATOM 151 O GLY A 10 -11.247 -1.191 0.226 1.00 0.00 O ATOM 0 H GLY A 10 -9.165 2.355 0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.710 0.987 1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.848 1.460 0.454 1.00 0.00 H new ATOM 155 N VAL A 11 -9.664 -0.226 -1.016 1.00 0.00 N ATOM 156 CA VAL A 11 -9.395 -1.415 -1.797 1.00 0.00 C ATOM 157 C VAL A 11 -8.067 -2.015 -1.370 1.00 0.00 C ATOM 158 O VAL A 11 -7.070 -1.316 -1.291 1.00 0.00 O ATOM 159 CB VAL A 11 -9.308 -1.075 -3.309 1.00 0.00 C ATOM 160 CG1 VAL A 11 -9.165 -2.336 -4.150 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.502 -0.254 -3.769 1.00 0.00 C ATOM 0 H VAL A 11 -9.073 0.572 -1.251 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.209 -2.120 -1.629 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.414 -0.468 -3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -9.107 -2.066 -5.204 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.257 -2.866 -3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.029 -2.981 -3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.405 -0.036 -4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.419 -0.817 -3.596 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.539 0.680 -3.209 1.00 0.00 H new HETATM 171 N ABA A 12 -8.049 -3.287 -1.099 1.00 0.00 N HETATM 172 CA ABA A 12 -6.825 -3.961 -0.735 1.00 0.00 C HETATM 173 C ABA A 12 -5.953 -4.094 -1.979 1.00 0.00 C HETATM 174 O ABA A 12 -6.207 -4.929 -2.851 1.00 0.00 O HETATM 175 CB ABA A 12 -7.125 -5.336 -0.133 1.00 0.00 C HETATM 176 CG ABA A 12 -5.889 -6.088 0.320 1.00 0.00 C HETATM 0 HG3 ABA A 12 -5.369 -5.508 1.082 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -5.226 -6.245 -0.531 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -6.182 -7.052 0.735 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -7.655 -5.938 -0.871 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -7.795 -5.212 0.717 1.00 0.00 H new HETATM 0 HA ABA A 12 -6.296 -3.380 0.021 1.00 0.00 H new ATOM 184 N ARG A 13 -4.961 -3.264 -2.067 1.00 0.00 N ATOM 185 CA ARG A 13 -4.108 -3.221 -3.213 1.00 0.00 C ATOM 186 C ARG A 13 -2.687 -3.122 -2.699 1.00 0.00 C ATOM 187 O ARG A 13 -2.443 -2.526 -1.640 1.00 0.00 O ATOM 188 CB ARG A 13 -4.465 -1.974 -4.045 1.00 0.00 C ATOM 189 CG ARG A 13 -3.907 -1.912 -5.476 1.00 0.00 C ATOM 190 CD ARG A 13 -4.594 -2.909 -6.426 1.00 0.00 C ATOM 191 NE ARG A 13 -4.177 -4.313 -6.230 1.00 0.00 N ATOM 192 CZ ARG A 13 -4.998 -5.385 -6.263 1.00 0.00 C ATOM 193 NH1 ARG A 13 -6.321 -5.225 -6.390 1.00 0.00 N ATOM 194 NH2 ARG A 13 -4.487 -6.611 -6.165 1.00 0.00 N ATOM 0 H ARG A 13 -4.718 -2.592 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.223 -4.104 -3.842 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.551 -1.902 -4.101 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.115 -1.094 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.030 -0.902 -5.866 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.837 -2.117 -5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.673 -2.839 -6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.383 -2.619 -7.455 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.187 -4.487 -6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.717 -4.288 -6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.933 -6.040 -6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.480 -6.737 -6.066 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.103 -7.424 -6.189 1.00 0.00 H new ATOM 208 N CYS A 14 -1.767 -3.713 -3.377 1.00 0.00 N ATOM 209 CA CYS A 14 -0.414 -3.647 -2.932 1.00 0.00 C ATOM 210 C CYS A 14 0.320 -2.544 -3.666 1.00 0.00 C ATOM 211 O CYS A 14 0.261 -2.442 -4.902 1.00 0.00 O ATOM 212 CB CYS A 14 0.263 -5.016 -3.019 1.00 0.00 C ATOM 213 SG CYS A 14 -0.726 -6.370 -2.241 1.00 0.00 S ATOM 0 H CYS A 14 -1.921 -4.244 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.387 -3.383 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.440 -5.260 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.238 -4.963 -2.535 1.00 0.00 H new ATOM 218 N VAL A 15 0.938 -1.682 -2.897 1.00 0.00 N ATOM 219 CA VAL A 15 1.620 -0.523 -3.409 1.00 0.00 C ATOM 220 C VAL A 15 3.115 -0.656 -3.192 1.00 0.00 C ATOM 221 O VAL A 15 3.568 -1.175 -2.168 1.00 0.00 O ATOM 222 CB VAL A 15 1.061 0.786 -2.756 1.00 0.00 C ATOM 223 CG1 VAL A 15 1.160 0.745 -1.233 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.744 2.035 -3.305 1.00 0.00 C ATOM 0 H VAL A 15 0.981 -1.769 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 15 1.439 -0.456 -4.482 1.00 0.00 H new ATOM 0 HB VAL A 15 0.006 0.840 -3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.762 1.671 -0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.585 -0.100 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.204 0.634 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.326 2.919 -2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.814 1.984 -3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.581 2.095 -4.381 1.00 0.00 H new HETATM 234 N ABA A 16 3.867 -0.214 -4.156 1.00 0.00 N HETATM 235 CA ABA A 16 5.296 -0.289 -4.094 1.00 0.00 C HETATM 236 C ABA A 16 5.836 1.018 -3.561 1.00 0.00 C HETATM 237 O ABA A 16 5.793 2.044 -4.236 1.00 0.00 O HETATM 238 CB ABA A 16 5.884 -0.597 -5.473 1.00 0.00 C HETATM 239 CG ABA A 16 7.382 -0.818 -5.465 1.00 0.00 C HETATM 0 HG3 ABA A 16 7.622 -1.661 -4.817 1.00 0.00 H new HETATM 0 HG2 ABA A 16 7.880 0.078 -5.095 1.00 0.00 H new HETATM 0 HG1 ABA A 16 7.724 -1.031 -6.478 1.00 0.00 H new HETATM 0 HB3 ABA A 16 5.651 0.226 -6.149 1.00 0.00 H new HETATM 0 HB2 ABA A 16 5.397 -1.486 -5.874 1.00 0.00 H new HETATM 0 HA ABA A 16 5.586 -1.099 -3.425 1.00 0.00 H new ATOM 247 N ARG A 17 6.282 0.983 -2.345 1.00 0.00 N ATOM 248 CA ARG A 17 6.842 2.122 -1.694 1.00 0.00 C ATOM 249 C ARG A 17 8.339 1.972 -1.623 1.00 0.00 C ATOM 250 O ARG A 17 8.857 1.180 -0.812 1.00 0.00 O ATOM 251 CB ARG A 17 6.281 2.276 -0.285 1.00 0.00 C ATOM 252 CG ARG A 17 4.819 2.659 -0.215 1.00 0.00 C ATOM 253 CD ARG A 17 4.382 2.802 1.228 1.00 0.00 C ATOM 254 NE ARG A 17 3.059 3.411 1.353 1.00 0.00 N ATOM 255 CZ ARG A 17 2.613 4.047 2.443 1.00 0.00 C ATOM 256 NH1 ARG A 17 3.372 4.127 3.544 1.00 0.00 N ATOM 257 NH2 ARG A 17 1.418 4.610 2.418 1.00 0.00 N ATOM 0 H ARG A 17 6.266 0.143 -1.766 1.00 0.00 H new ATOM 0 HA ARG A 17 6.582 3.011 -2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.421 1.336 0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.864 3.032 0.241 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.656 3.597 -0.746 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.213 1.901 -0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.373 1.820 1.701 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.110 3.408 1.767 1.00 0.00 H new ATOM 0 HE ARG A 17 2.431 3.347 0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.299 3.701 3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.023 4.614 4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.847 4.557 1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.067 5.098 3.242 1.00 0.00 H new ATOM 271 N ARG A 18 9.019 2.662 -2.520 1.00 0.00 N ATOM 272 CA ARG A 18 10.476 2.718 -2.564 1.00 0.00 C ATOM 273 C ARG A 18 11.066 1.293 -2.653 1.00 0.00 C ATOM 274 O ARG A 18 11.942 0.892 -1.874 1.00 0.00 O ATOM 275 CB ARG A 18 10.993 3.502 -1.338 1.00 0.00 C ATOM 276 CG ARG A 18 12.461 3.880 -1.364 1.00 0.00 C ATOM 277 CD ARG A 18 12.825 4.614 -0.091 1.00 0.00 C ATOM 278 NE ARG A 18 14.246 4.958 -0.014 1.00 0.00 N ATOM 279 CZ ARG A 18 14.876 5.320 1.107 1.00 0.00 C ATOM 280 NH1 ARG A 18 14.193 5.469 2.251 1.00 0.00 N ATOM 281 NH2 ARG A 18 16.178 5.561 1.077 1.00 0.00 N ATOM 0 H ARG A 18 8.570 3.211 -3.253 1.00 0.00 H new ATOM 0 HA ARG A 18 10.805 3.247 -3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.405 4.414 -1.240 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.807 2.905 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.075 2.985 -1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.668 4.509 -2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.232 5.526 -0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 18 12.560 3.996 0.767 1.00 0.00 H new ATOM 0 HE ARG A 18 14.792 4.919 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 18 13.186 5.306 2.269 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.680 5.746 3.103 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.693 5.470 0.202 1.00 0.00 H new ATOM 0 HH22 ARG A 18 16.665 5.838 1.929 1.00 0.00 H new TER 295 ARG A 18