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= -0.0875 (180deg=-0.0875) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.774 -1.845 -3.237 1.00 0.00 N ATOM 2 CA GLY A 1 11.528 -3.196 -2.826 1.00 0.00 C ATOM 3 C GLY A 1 10.503 -3.329 -1.705 1.00 0.00 C ATOM 4 O GLY A 1 10.182 -4.447 -1.275 1.00 0.00 O ATOM 0 H2 GLY A 1 12.480 -1.838 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.185 -3.770 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.468 -3.642 -2.499 1.00 0.00 H new ATOM 8 N VAL A 2 9.996 -2.222 -1.224 1.00 0.00 N ATOM 9 CA VAL A 2 9.020 -2.243 -0.169 1.00 0.00 C ATOM 10 C VAL A 2 7.636 -2.220 -0.779 1.00 0.00 C ATOM 11 O VAL A 2 7.264 -1.258 -1.464 1.00 0.00 O ATOM 12 CB VAL A 2 9.189 -1.043 0.796 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.201 -1.127 1.950 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.609 -0.977 1.325 1.00 0.00 C ATOM 0 H VAL A 2 10.247 -1.289 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 2 9.164 -3.153 0.413 1.00 0.00 H new ATOM 0 HB VAL A 2 8.983 -0.132 0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.341 -0.273 2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.184 -1.120 1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.369 -2.049 2.507 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.706 -0.127 2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.840 -1.897 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.302 -0.860 0.492 1.00 0.00 H new HETATM 24 N ABA A 3 6.903 -3.283 -0.569 1.00 0.00 N HETATM 25 CA ABA A 3 5.569 -3.410 -1.079 1.00 0.00 C HETATM 26 C ABA A 3 4.590 -2.999 0.009 1.00 0.00 C HETATM 27 O ABA A 3 4.288 -3.774 0.928 1.00 0.00 O HETATM 28 CB ABA A 3 5.305 -4.858 -1.536 1.00 0.00 C HETATM 29 CG ABA A 3 3.941 -5.070 -2.170 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.846 -4.434 -3.050 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.162 -4.814 -1.452 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.835 -6.114 -2.464 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.401 -5.522 -0.677 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.075 -5.148 -2.251 1.00 0.00 H new HETATM 0 HA ABA A 3 5.440 -2.761 -1.945 1.00 0.00 H new ATOM 37 N ARG A 4 4.132 -1.790 -0.077 1.00 0.00 N ATOM 38 CA ARG A 4 3.201 -1.255 0.879 1.00 0.00 C ATOM 39 C ARG A 4 1.794 -1.423 0.344 1.00 0.00 C ATOM 40 O ARG A 4 1.441 -0.849 -0.693 1.00 0.00 O ATOM 41 CB ARG A 4 3.490 0.226 1.145 1.00 0.00 C ATOM 42 CG ARG A 4 4.883 0.503 1.691 1.00 0.00 C ATOM 43 CD ARG A 4 5.073 1.979 1.983 1.00 0.00 C ATOM 44 NE ARG A 4 6.400 2.279 2.554 1.00 0.00 N ATOM 45 CZ ARG A 4 6.633 3.149 3.562 1.00 0.00 C ATOM 46 NH1 ARG A 4 5.620 3.731 4.197 1.00 0.00 N ATOM 47 NH2 ARG A 4 7.880 3.410 3.947 1.00 0.00 N ATOM 0 H ARG A 4 4.393 -1.138 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 4 3.304 -1.794 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.359 0.782 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.753 0.607 1.852 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.041 -0.074 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.631 0.173 0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.941 2.547 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.300 2.311 2.676 1.00 0.00 H new ATOM 0 HE ARG A 4 7.204 1.792 2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.660 3.522 3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.803 4.386 4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.664 2.953 3.481 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.052 4.067 4.708 1.00 0.00 H new ATOM 61 N CYS A 5 1.017 -2.231 1.003 1.00 0.00 N ATOM 62 CA CYS A 5 -0.346 -2.467 0.599 1.00 0.00 C ATOM 63 C CYS A 5 -1.288 -1.747 1.511 1.00 0.00 C ATOM 64 O CYS A 5 -1.296 -1.974 2.723 1.00 0.00 O ATOM 65 CB CYS A 5 -0.667 -3.950 0.570 1.00 0.00 C ATOM 66 SG CYS A 5 0.311 -4.889 -0.643 1.00 0.00 S ATOM 0 H CYS A 5 1.305 -2.746 1.835 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.468 -2.081 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.497 -4.369 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.726 -4.079 0.347 1.00 0.00 H new ATOM 71 N VAL A 6 -2.052 -0.873 0.945 1.00 0.00 N ATOM 72 CA VAL A 6 -3.001 -0.110 1.675 1.00 0.00 C ATOM 73 C VAL A 6 -4.398 -0.353 1.140 1.00 0.00 C ATOM 74 O VAL A 6 -4.664 -0.238 -0.076 1.00 0.00 O ATOM 75 CB VAL A 6 -2.634 1.397 1.693 1.00 0.00 C ATOM 76 CG1 VAL A 6 -2.464 1.972 0.287 1.00 0.00 C ATOM 77 CG2 VAL A 6 -3.632 2.206 2.496 1.00 0.00 C ATOM 0 H VAL A 6 -2.032 -0.668 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.981 -0.442 2.713 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.666 1.473 2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.208 3.029 0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.667 1.438 -0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.396 1.859 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.341 3.256 2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.624 2.100 2.057 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.650 1.845 3.524 1.00 0.00 H new HETATM 87 N ABA A 7 -5.258 -0.728 2.026 1.00 0.00 N HETATM 88 CA ABA A 7 -6.625 -1.011 1.696 1.00 0.00 C HETATM 89 C ABA A 7 -7.477 0.169 2.083 1.00 0.00 C HETATM 90 O ABA A 7 -7.651 0.471 3.272 1.00 0.00 O HETATM 91 CB ABA A 7 -7.113 -2.299 2.376 1.00 0.00 C HETATM 92 CG ABA A 7 -8.532 -2.689 2.007 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.597 -2.848 0.931 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -9.216 -1.892 2.298 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -8.804 -3.608 2.527 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.050 -2.174 3.457 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -6.441 -3.115 2.110 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.705 -1.175 0.621 1.00 0.00 H new ATOM 100 N ARG A 8 -7.966 0.850 1.095 1.00 0.00 N ATOM 101 CA ARG A 8 -8.752 2.020 1.306 1.00 0.00 C ATOM 102 C ARG A 8 -10.159 1.777 0.823 1.00 0.00 C ATOM 103 O ARG A 8 -10.386 1.639 -0.379 1.00 0.00 O ATOM 104 CB ARG A 8 -8.129 3.223 0.591 1.00 0.00 C ATOM 105 CG ARG A 8 -6.718 3.543 1.055 1.00 0.00 C ATOM 106 CD ARG A 8 -6.127 4.727 0.315 1.00 0.00 C ATOM 107 NE ARG A 8 -6.042 4.498 -1.132 1.00 0.00 N ATOM 108 CZ ARG A 8 -5.560 5.374 -2.015 1.00 0.00 C ATOM 109 NH1 ARG A 8 -4.982 6.497 -1.598 1.00 0.00 N ATOM 110 NH2 ARG A 8 -5.624 5.113 -3.315 1.00 0.00 N ATOM 0 H ARG A 8 -7.829 0.607 0.114 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.780 2.244 2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.115 3.030 -0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.761 4.097 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.728 3.753 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.082 2.670 0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.736 5.611 0.505 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.131 4.936 0.706 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.376 3.603 -1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.906 6.691 -0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.615 7.164 -2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.042 4.241 -3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.255 5.784 -3.989 1.00 0.00 H new ATOM 124 N ARG A 9 -11.077 1.633 1.775 1.00 0.00 N ATOM 125 CA ARG A 9 -12.516 1.444 1.514 1.00 0.00 C ATOM 126 C ARG A 9 -12.759 0.127 0.752 1.00 0.00 C ATOM 127 O ARG A 9 -13.672 -0.002 -0.066 1.00 0.00 O ATOM 128 CB ARG A 9 -13.081 2.672 0.766 1.00 0.00 C ATOM 129 CG ARG A 9 -14.597 2.808 0.717 1.00 0.00 C ATOM 130 CD ARG A 9 -15.185 2.947 2.106 1.00 0.00 C ATOM 131 NE ARG A 9 -16.562 3.445 2.070 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.443 3.358 3.064 1.00 0.00 C ATOM 133 NH1 ARG A 9 -17.142 2.694 4.176 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.624 3.941 2.945 1.00 0.00 N ATOM 0 H ARG A 9 -10.846 1.643 2.769 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.050 1.363 2.461 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.674 3.570 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.709 2.647 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.867 3.678 0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.026 1.936 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.162 1.980 2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.569 3.627 2.695 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.872 3.897 1.210 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.230 2.247 4.272 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.823 2.632 4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.856 4.454 2.095 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.303 3.877 3.704 1.00 0.00 H new ATOM 148 N GLY A 10 -11.954 -0.849 1.071 1.00 0.00 N ATOM 149 CA GLY A 10 -12.035 -2.125 0.440 1.00 0.00 C ATOM 150 C GLY A 10 -11.164 -2.247 -0.796 1.00 0.00 C ATOM 151 O GLY A 10 -11.004 -3.335 -1.341 1.00 0.00 O ATOM 0 H GLY A 10 -11.223 -0.775 1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.745 -2.894 1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.071 -2.320 0.165 1.00 0.00 H new ATOM 155 N VAL A 11 -10.607 -1.148 -1.245 1.00 0.00 N ATOM 156 CA VAL A 11 -9.736 -1.170 -2.400 1.00 0.00 C ATOM 157 C VAL A 11 -8.298 -1.357 -1.928 1.00 0.00 C ATOM 158 O VAL A 11 -7.703 -0.443 -1.344 1.00 0.00 O ATOM 159 CB VAL A 11 -9.856 0.135 -3.236 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.954 0.085 -4.462 1.00 0.00 C ATOM 161 CG2 VAL A 11 -11.301 0.379 -3.652 1.00 0.00 C ATOM 0 H VAL A 11 -10.740 -0.226 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.034 -1.997 -3.044 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.531 0.964 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -9.058 1.011 -5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.917 -0.033 -4.146 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.240 -0.759 -5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.361 1.297 -4.236 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.652 -0.458 -4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.925 0.473 -2.763 1.00 0.00 H new HETATM 171 N ABA A 12 -7.761 -2.528 -2.141 1.00 0.00 N HETATM 172 CA ABA A 12 -6.410 -2.842 -1.712 1.00 0.00 C HETATM 173 C ABA A 12 -5.432 -2.506 -2.822 1.00 0.00 C HETATM 174 O ABA A 12 -5.510 -3.050 -3.918 1.00 0.00 O HETATM 175 CB ABA A 12 -6.297 -4.325 -1.308 1.00 0.00 C HETATM 176 CG ABA A 12 -4.946 -4.705 -0.728 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.754 -4.112 0.167 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -4.166 -4.512 -1.465 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.946 -5.764 -0.469 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.493 -4.945 -2.183 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -7.072 -4.552 -0.576 1.00 0.00 H new HETATM 0 HA ABA A 12 -6.167 -2.241 -0.836 1.00 0.00 H new ATOM 184 N ARG A 13 -4.540 -1.596 -2.550 1.00 0.00 N ATOM 185 CA ARG A 13 -3.577 -1.163 -3.528 1.00 0.00 C ATOM 186 C ARG A 13 -2.182 -1.335 -2.964 1.00 0.00 C ATOM 187 O ARG A 13 -1.948 -1.039 -1.795 1.00 0.00 O ATOM 188 CB ARG A 13 -3.856 0.289 -3.908 1.00 0.00 C ATOM 189 CG ARG A 13 -2.959 0.842 -4.985 1.00 0.00 C ATOM 190 CD ARG A 13 -3.434 2.208 -5.448 1.00 0.00 C ATOM 191 NE ARG A 13 -4.805 2.145 -5.982 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.126 2.041 -7.284 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.173 1.965 -8.212 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.399 1.995 -7.644 1.00 0.00 N ATOM 0 H ARG A 13 -4.458 -1.132 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.655 -1.767 -4.432 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.891 0.371 -4.239 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.756 0.909 -3.017 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.939 0.917 -4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.937 0.156 -5.831 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.398 2.910 -4.615 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.760 2.589 -6.215 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.572 2.183 -5.311 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.191 1.985 -7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.426 1.886 -9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.131 2.038 -6.935 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.648 1.916 -8.630 1.00 0.00 H new ATOM 208 N CYS A 14 -1.276 -1.820 -3.765 1.00 0.00 N ATOM 209 CA CYS A 14 0.072 -2.079 -3.305 1.00 0.00 C ATOM 210 C CYS A 14 1.090 -1.300 -4.110 1.00 0.00 C ATOM 211 O CYS A 14 1.213 -1.480 -5.331 1.00 0.00 O ATOM 212 CB CYS A 14 0.396 -3.571 -3.373 1.00 0.00 C ATOM 213 SG CYS A 14 -0.708 -4.635 -2.382 1.00 0.00 S ATOM 0 H CYS A 14 -1.441 -2.047 -4.746 1.00 0.00 H new ATOM 0 HA CYS A 14 0.126 -1.751 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.350 -3.892 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.422 -3.722 -3.037 1.00 0.00 H new ATOM 218 N VAL A 15 1.811 -0.450 -3.437 1.00 0.00 N ATOM 219 CA VAL A 15 2.846 0.330 -4.054 1.00 0.00 C ATOM 220 C VAL A 15 4.203 -0.209 -3.666 1.00 0.00 C ATOM 221 O VAL A 15 4.485 -0.451 -2.490 1.00 0.00 O ATOM 222 CB VAL A 15 2.721 1.856 -3.760 1.00 0.00 C ATOM 223 CG1 VAL A 15 2.667 2.161 -2.266 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.839 2.652 -4.433 1.00 0.00 C ATOM 0 H VAL A 15 1.697 -0.277 -2.438 1.00 0.00 H new ATOM 0 HA VAL A 15 2.726 0.233 -5.133 1.00 0.00 H new ATOM 0 HB VAL A 15 1.770 2.172 -4.189 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.580 3.237 -2.117 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.804 1.663 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.578 1.801 -1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.719 3.711 -4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.805 2.308 -4.062 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.792 2.505 -5.512 1.00 0.00 H new HETATM 234 N ABA A 16 5.002 -0.443 -4.654 1.00 0.00 N HETATM 235 CA ABA A 16 6.313 -0.983 -4.461 1.00 0.00 C HETATM 236 C ABA A 16 7.337 0.097 -4.687 1.00 0.00 C HETATM 237 O ABA A 16 7.469 0.617 -5.799 1.00 0.00 O HETATM 238 CB ABA A 16 6.564 -2.141 -5.419 1.00 0.00 C HETATM 239 CG ABA A 16 5.610 -3.305 -5.255 1.00 0.00 C HETATM 0 HG3 ABA A 16 4.589 -2.965 -5.427 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.694 -3.705 -4.244 1.00 0.00 H new HETATM 0 HG1 ABA A 16 5.860 -4.084 -5.975 1.00 0.00 H new HETATM 0 HB3 ABA A 16 7.584 -2.500 -5.277 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.495 -1.772 -6.442 1.00 0.00 H new HETATM 0 HA ABA A 16 6.393 -1.357 -3.440 1.00 0.00 H new ATOM 247 N ARG A 17 8.028 0.458 -3.650 1.00 0.00 N ATOM 248 CA ARG A 17 9.060 1.458 -3.737 1.00 0.00 C ATOM 249 C ARG A 17 10.272 0.969 -2.986 1.00 0.00 C ATOM 250 O ARG A 17 10.168 0.655 -1.800 1.00 0.00 O ATOM 251 CB ARG A 17 8.573 2.785 -3.153 1.00 0.00 C ATOM 252 CG ARG A 17 9.590 3.915 -3.231 1.00 0.00 C ATOM 253 CD ARG A 17 9.053 5.179 -2.585 1.00 0.00 C ATOM 254 NE ARG A 17 8.720 4.970 -1.174 1.00 0.00 N ATOM 255 CZ ARG A 17 7.922 5.752 -0.447 1.00 0.00 C ATOM 256 NH1 ARG A 17 7.423 6.868 -0.964 1.00 0.00 N ATOM 257 NH2 ARG A 17 7.651 5.430 0.812 1.00 0.00 N ATOM 0 H ARG A 17 7.896 0.070 -2.716 1.00 0.00 H new ATOM 0 HA ARG A 17 9.317 1.626 -4.783 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.668 3.090 -3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.299 2.630 -2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.512 3.613 -2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.839 4.113 -4.274 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.794 5.974 -2.670 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.165 5.513 -3.122 1.00 0.00 H new ATOM 0 HE ARG A 17 9.132 4.160 -0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.650 7.132 -1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.813 7.462 -0.402 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.053 4.586 1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.041 6.026 1.371 1.00 0.00 H new ATOM 271 N ARG A 18 11.392 0.843 -3.694 1.00 0.00 N ATOM 272 CA ARG A 18 12.664 0.388 -3.129 1.00 0.00 C ATOM 273 C ARG A 18 12.483 -1.006 -2.509 1.00 0.00 C ATOM 274 O ARG A 18 12.910 -1.289 -1.390 1.00 0.00 O ATOM 275 CB ARG A 18 13.227 1.428 -2.121 1.00 0.00 C ATOM 276 CG ARG A 18 14.636 1.139 -1.601 1.00 0.00 C ATOM 277 CD ARG A 18 15.105 2.221 -0.643 1.00 0.00 C ATOM 278 NE ARG A 18 14.203 2.375 0.513 1.00 0.00 N ATOM 279 CZ ARG A 18 14.257 3.378 1.404 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.222 4.284 1.331 1.00 0.00 N ATOM 281 NH2 ARG A 18 13.348 3.458 2.375 1.00 0.00 N ATOM 0 H ARG A 18 11.444 1.057 -4.690 1.00 0.00 H new ATOM 0 HA ARG A 18 13.407 0.302 -3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.228 2.408 -2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.549 1.488 -1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.648 0.173 -1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.328 1.069 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.107 1.980 -0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.174 3.169 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 18 13.483 1.665 0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.927 4.221 0.596 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.260 5.045 2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.610 2.757 2.442 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.390 4.220 3.051 1.00 0.00 H new TER 295 ARG A 18