USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 162 hydrogens (42 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 5 ABA HN2 : A 5 ABA N : A 4 ARG 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 14 ABA HN2 : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 ABA H : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 16 ABA HN2 : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.068 (180deg=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.150 -1.808 -2.193 1.00 0.00 N ATOM 2 CA GLY A 1 -9.300 -2.984 -2.070 1.00 0.00 C ATOM 3 C GLY A 1 -7.827 -2.661 -2.230 1.00 0.00 C ATOM 4 O GLY A 1 -6.953 -3.493 -1.949 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.145 -2.085 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.463 -3.445 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.591 -3.718 -2.822 1.00 0.00 H new ATOM 8 N VAL A 2 -7.539 -1.475 -2.693 1.00 0.00 N ATOM 9 CA VAL A 2 -6.185 -1.011 -2.819 1.00 0.00 C ATOM 10 C VAL A 2 -5.869 -0.229 -1.558 1.00 0.00 C ATOM 11 O VAL A 2 -6.075 0.984 -1.486 1.00 0.00 O ATOM 12 CB VAL A 2 -6.001 -0.121 -4.082 1.00 0.00 C ATOM 13 CG1 VAL A 2 -4.555 0.304 -4.248 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.483 -0.848 -5.329 1.00 0.00 C ATOM 0 H VAL A 2 -8.241 -0.800 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.505 -1.855 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.605 0.776 -3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.458 0.925 -5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.240 0.873 -3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.926 -0.580 -4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.345 -0.207 -6.200 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.910 -1.766 -5.459 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.540 -1.092 -5.222 1.00 0.00 H new HETATM 24 N ABA A 3 -5.434 -0.952 -0.555 1.00 0.00 N HETATM 25 CA ABA A 3 -5.182 -0.413 0.760 1.00 0.00 C HETATM 26 C ABA A 3 -3.698 -0.352 1.030 1.00 0.00 C HETATM 27 O ABA A 3 -2.881 -0.986 0.320 1.00 0.00 O HETATM 28 CB ABA A 3 -5.848 -1.305 1.819 1.00 0.00 C HETATM 29 CG ABA A 3 -7.345 -1.453 1.653 1.00 0.00 C HETATM 0 HG3 ABA A 3 -7.561 -1.896 0.681 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -7.817 -0.473 1.718 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.736 -2.097 2.440 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.642 -0.893 2.807 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -5.390 -2.294 1.785 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.595 0.594 0.807 1.00 0.00 H new ATOM 37 N ARG A 4 -3.343 0.429 2.026 1.00 0.00 N ATOM 38 CA ARG A 4 -1.978 0.551 2.461 1.00 0.00 C ATOM 39 C ARG A 4 -1.653 -0.628 3.351 1.00 0.00 C ATOM 40 O ARG A 4 -1.938 -0.619 4.552 1.00 0.00 O ATOM 41 CB ARG A 4 -1.791 1.854 3.241 1.00 0.00 C ATOM 42 CG ARG A 4 -0.366 2.123 3.710 1.00 0.00 C ATOM 43 CD ARG A 4 -0.311 3.374 4.563 1.00 0.00 C ATOM 44 NE ARG A 4 1.052 3.710 4.988 1.00 0.00 N ATOM 45 CZ ARG A 4 1.359 4.476 6.047 1.00 0.00 C ATOM 46 NH1 ARG A 4 0.400 4.914 6.865 1.00 0.00 N ATOM 47 NH2 ARG A 4 2.624 4.793 6.293 1.00 0.00 N ATOM 0 H ARG A 4 -4.001 0.999 2.557 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.313 0.565 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.115 2.685 2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.447 1.837 4.111 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.001 1.271 4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 4 0.291 2.235 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.729 4.210 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.938 3.236 5.444 1.00 0.00 H new ATOM 0 HE ARG A 4 1.824 3.334 4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.574 4.667 6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.641 5.496 7.668 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.364 4.455 5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.857 5.375 7.098 1.00 0.00 H new HETATM 61 N ABA A 5 -1.110 -1.646 2.752 1.00 0.00 N HETATM 62 CA ABA A 5 -0.698 -2.829 3.475 1.00 0.00 C HETATM 63 C ABA A 5 0.671 -3.232 2.940 1.00 0.00 C HETATM 64 O ABA A 5 1.116 -4.368 3.035 1.00 0.00 O HETATM 65 CB ABA A 5 -1.754 -3.951 3.310 1.00 0.00 C HETATM 66 CG ABA A 5 -1.567 -5.155 4.221 1.00 0.00 C HETATM 0 HG3 ABA A 5 -1.615 -4.835 5.262 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -0.597 -5.611 4.026 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -2.355 -5.883 4.029 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.739 -4.293 2.275 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -2.742 -3.528 3.492 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.622 -2.638 4.545 1.00 0.00 H new HETATM 0 H ABA A 5 -0.503 -1.249 2.035 1.00 0.00 H new ATOM 74 N VAL A 6 1.321 -2.245 2.391 1.00 0.00 N ATOM 75 CA VAL A 6 2.615 -2.363 1.787 1.00 0.00 C ATOM 76 C VAL A 6 3.428 -1.103 2.053 1.00 0.00 C ATOM 77 O VAL A 6 3.320 -0.087 1.337 1.00 0.00 O ATOM 78 CB VAL A 6 2.551 -2.658 0.254 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.268 -4.126 -0.012 1.00 0.00 C ATOM 80 CG2 VAL A 6 1.481 -1.808 -0.423 1.00 0.00 C ATOM 0 H VAL A 6 0.946 -1.297 2.351 1.00 0.00 H new ATOM 0 HA VAL A 6 3.104 -3.222 2.246 1.00 0.00 H new ATOM 0 HB VAL A 6 3.526 -2.404 -0.163 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.229 -4.300 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.059 -4.734 0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.312 -4.399 0.434 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.458 -2.033 -1.489 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.508 -2.030 0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.711 -0.752 -0.280 1.00 0.00 H new HETATM 90 N ABA A 7 4.196 -1.154 3.096 1.00 0.00 N HETATM 91 CA ABA A 7 5.074 -0.080 3.453 1.00 0.00 C HETATM 92 C ABA A 7 6.481 -0.619 3.414 1.00 0.00 C HETATM 93 O ABA A 7 7.097 -0.912 4.442 1.00 0.00 O HETATM 94 CB ABA A 7 4.720 0.491 4.843 1.00 0.00 C HETATM 95 CG ABA A 7 5.549 1.695 5.262 1.00 0.00 C HETATM 0 HG3 ABA A 7 5.407 2.502 4.543 1.00 0.00 H new HETATM 0 HG2 ABA A 7 6.603 1.418 5.293 1.00 0.00 H new HETATM 0 HG1 ABA A 7 5.232 2.029 6.250 1.00 0.00 H new HETATM 0 HB3 ABA A 7 4.844 -0.296 5.587 1.00 0.00 H new HETATM 0 HB2 ABA A 7 3.667 0.772 4.849 1.00 0.00 H new HETATM 0 HA ABA A 7 4.972 0.748 2.751 1.00 0.00 H new ATOM 103 N ARG A 8 6.965 -0.806 2.233 1.00 0.00 N ATOM 104 CA ARG A 8 8.256 -1.343 2.019 1.00 0.00 C ATOM 105 C ARG A 8 9.155 -0.220 1.644 1.00 0.00 C ATOM 106 O ARG A 8 8.722 0.746 1.016 1.00 0.00 O ATOM 107 CB ARG A 8 8.208 -2.391 0.915 1.00 0.00 C ATOM 108 CG ARG A 8 7.278 -3.539 1.236 1.00 0.00 C ATOM 109 CD ARG A 8 7.153 -4.527 0.097 1.00 0.00 C ATOM 110 NE ARG A 8 6.222 -5.597 0.448 1.00 0.00 N ATOM 111 CZ ARG A 8 5.688 -6.484 -0.390 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.979 -6.452 -1.687 1.00 0.00 N ATOM 113 NH2 ARG A 8 4.857 -7.405 0.072 1.00 0.00 N ATOM 0 H ARG A 8 6.460 -0.584 1.375 1.00 0.00 H new ATOM 0 HA ARG A 8 8.627 -1.831 2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.888 -1.919 -0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.212 -2.780 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.641 -4.058 2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.291 -3.145 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.806 -4.015 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.131 -4.949 -0.135 1.00 0.00 H new ATOM 0 HE ARG A 8 5.955 -5.672 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.617 -5.743 -2.049 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.564 -7.136 -2.320 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.628 -7.433 1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.445 -8.086 -0.566 1.00 0.00 H new ATOM 127 N ARG A 9 10.378 -0.319 2.011 1.00 0.00 N ATOM 128 CA ARG A 9 11.335 0.735 1.760 1.00 0.00 C ATOM 129 C ARG A 9 11.826 0.660 0.317 1.00 0.00 C ATOM 130 O ARG A 9 12.950 0.242 0.024 1.00 0.00 O ATOM 131 CB ARG A 9 12.469 0.686 2.790 1.00 0.00 C ATOM 132 CG ARG A 9 11.969 0.768 4.241 1.00 0.00 C ATOM 133 CD ARG A 9 11.163 2.045 4.491 1.00 0.00 C ATOM 134 NE ARG A 9 10.615 2.118 5.858 1.00 0.00 N ATOM 135 CZ ARG A 9 10.729 3.183 6.679 1.00 0.00 C ATOM 136 NH1 ARG A 9 11.556 4.186 6.370 1.00 0.00 N ATOM 137 NH2 ARG A 9 10.053 3.213 7.825 1.00 0.00 N ATOM 0 H ARG A 9 10.762 -1.129 2.497 1.00 0.00 H new ATOM 0 HA ARG A 9 10.856 1.707 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.032 -0.238 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.158 1.509 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.351 -0.102 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.820 0.736 4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.800 2.912 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.344 2.099 3.773 1.00 0.00 H new ATOM 0 HE ARG A 9 10.112 1.303 6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.104 4.149 5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.639 4.989 6.993 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.450 2.432 8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.138 4.017 8.446 1.00 0.00 H new ATOM 151 N GLY A 10 10.933 1.059 -0.558 1.00 0.00 N ATOM 152 CA GLY A 10 11.120 1.019 -1.974 1.00 0.00 C ATOM 153 C GLY A 10 9.774 1.143 -2.647 1.00 0.00 C ATOM 154 O GLY A 10 9.655 1.703 -3.731 1.00 0.00 O ATOM 0 H GLY A 10 10.025 1.433 -0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.776 1.829 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.603 0.086 -2.265 1.00 0.00 H new ATOM 158 N VAL A 11 8.748 0.646 -1.967 1.00 0.00 N ATOM 159 CA VAL A 11 7.381 0.723 -2.441 1.00 0.00 C ATOM 160 C VAL A 11 6.413 0.959 -1.270 1.00 0.00 C ATOM 161 O VAL A 11 6.191 0.085 -0.419 1.00 0.00 O ATOM 162 CB VAL A 11 6.967 -0.512 -3.328 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.198 -1.841 -2.623 1.00 0.00 C ATOM 164 CG2 VAL A 11 5.515 -0.396 -3.785 1.00 0.00 C ATOM 0 H VAL A 11 8.847 0.177 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 11 7.316 1.585 -3.105 1.00 0.00 H new ATOM 0 HB VAL A 11 7.614 -0.496 -4.205 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.896 -2.658 -3.278 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.255 -1.944 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.608 -1.874 -1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.255 -1.261 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.861 -0.357 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.390 0.513 -4.373 1.00 0.00 H new HETATM 174 N ABA A 12 5.902 2.163 -1.200 1.00 0.00 N HETATM 175 CA ABA A 12 4.987 2.562 -0.154 1.00 0.00 C HETATM 176 C ABA A 12 3.685 3.033 -0.767 1.00 0.00 C HETATM 177 O ABA A 12 3.566 4.187 -1.199 1.00 0.00 O HETATM 178 CB ABA A 12 5.585 3.689 0.701 1.00 0.00 C HETATM 179 CG ABA A 12 6.837 3.310 1.466 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.613 3.003 0.765 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.614 2.486 2.144 1.00 0.00 H new HETATM 0 HG1 ABA A 12 7.186 4.168 2.040 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.830 4.027 1.411 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.814 4.535 0.053 1.00 0.00 H new HETATM 0 HA ABA A 12 4.805 1.700 0.487 1.00 0.00 H new ATOM 187 N ARG A 13 2.719 2.159 -0.821 1.00 0.00 N ATOM 188 CA ARG A 13 1.434 2.502 -1.389 1.00 0.00 C ATOM 189 C ARG A 13 0.520 2.976 -0.269 1.00 0.00 C ATOM 190 O ARG A 13 -0.142 2.177 0.384 1.00 0.00 O ATOM 191 CB ARG A 13 0.830 1.294 -2.100 1.00 0.00 C ATOM 192 CG ARG A 13 -0.470 1.583 -2.816 1.00 0.00 C ATOM 193 CD ARG A 13 -1.045 0.337 -3.452 1.00 0.00 C ATOM 194 NE ARG A 13 -1.499 -0.655 -2.457 1.00 0.00 N ATOM 195 CZ ARG A 13 -1.601 -1.973 -2.689 1.00 0.00 C ATOM 196 NH1 ARG A 13 -1.058 -2.510 -3.779 1.00 0.00 N ATOM 197 NH2 ARG A 13 -2.194 -2.749 -1.798 1.00 0.00 N ATOM 0 H ARG A 13 2.792 1.201 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 13 1.554 3.297 -2.125 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.552 0.913 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.661 0.503 -1.369 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.190 1.997 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.303 2.340 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.884 0.614 -4.091 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.292 -0.118 -4.095 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.753 -0.315 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.560 -1.919 -4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.140 -3.512 -3.948 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.571 -2.345 -0.940 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.275 -3.751 -1.968 1.00 0.00 H new HETATM 211 N ABA A 14 0.479 4.270 -0.066 1.00 0.00 N HETATM 212 CA ABA A 14 -0.266 4.865 1.042 1.00 0.00 C HETATM 213 C ABA A 14 -1.680 5.326 0.648 1.00 0.00 C HETATM 214 O ABA A 14 -2.169 6.362 1.110 1.00 0.00 O HETATM 215 CB ABA A 14 0.543 6.011 1.670 1.00 0.00 C HETATM 216 CG ABA A 14 0.934 7.102 0.689 1.00 0.00 C HETATM 0 HG3 ABA A 14 0.035 7.542 0.257 1.00 0.00 H new HETATM 0 HG2 ABA A 14 1.546 6.675 -0.105 1.00 0.00 H new HETATM 0 HG1 ABA A 14 1.502 7.873 1.210 1.00 0.00 H new HETATM 0 HB3 ABA A 14 1.447 5.600 2.119 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.041 6.454 2.477 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.410 4.081 1.786 1.00 0.00 H new ATOM 224 N VAL A 15 -2.334 4.558 -0.165 1.00 0.00 N ATOM 225 CA VAL A 15 -3.686 4.878 -0.580 1.00 0.00 C ATOM 226 C VAL A 15 -4.630 3.838 -0.010 1.00 0.00 C ATOM 227 O VAL A 15 -4.170 2.788 0.450 1.00 0.00 O ATOM 228 CB VAL A 15 -3.836 4.954 -2.123 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.955 6.057 -2.701 1.00 0.00 C ATOM 230 CG2 VAL A 15 -3.517 3.621 -2.778 1.00 0.00 C ATOM 0 H VAL A 15 -1.961 3.696 -0.563 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.932 5.868 -0.197 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.877 5.193 -2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.077 6.091 -3.784 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.245 7.016 -2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.912 5.853 -2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.632 3.710 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.491 3.337 -2.544 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.199 2.858 -2.402 1.00 0.00 H new HETATM 240 N ABA A 16 -5.916 4.116 -0.004 1.00 0.00 N HETATM 241 CA ABA A 16 -6.871 3.180 0.537 1.00 0.00 C HETATM 242 C ABA A 16 -8.234 3.320 -0.161 1.00 0.00 C HETATM 243 O ABA A 16 -9.160 3.991 0.350 1.00 0.00 O HETATM 244 CB ABA A 16 -6.993 3.379 2.060 1.00 0.00 C HETATM 245 CG ABA A 16 -7.819 2.325 2.759 1.00 0.00 C HETATM 0 HG3 ABA A 16 -7.368 1.345 2.600 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -8.831 2.329 2.355 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -7.854 2.539 3.827 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.434 4.357 2.253 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -5.994 3.389 2.495 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.517 2.166 0.351 1.00 0.00 H new HETATM 0 H ABA A 16 -6.193 4.752 -0.751 1.00 0.00 H new ATOM 253 N ARG A 17 -8.355 2.715 -1.330 1.00 0.00 N ATOM 254 CA ARG A 17 -9.596 2.741 -2.088 1.00 0.00 C ATOM 255 C ARG A 17 -9.857 1.406 -2.762 1.00 0.00 C ATOM 256 O ARG A 17 -8.965 0.848 -3.375 1.00 0.00 O ATOM 257 CB ARG A 17 -9.600 3.797 -3.202 1.00 0.00 C ATOM 258 CG ARG A 17 -9.460 5.243 -2.785 1.00 0.00 C ATOM 259 CD ARG A 17 -9.680 6.153 -3.990 1.00 0.00 C ATOM 260 NE ARG A 17 -8.776 5.837 -5.098 1.00 0.00 N ATOM 261 CZ ARG A 17 -8.956 6.192 -6.379 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.033 6.879 -6.749 1.00 0.00 N ATOM 263 NH2 ARG A 17 -8.058 5.844 -7.282 1.00 0.00 N ATOM 0 H ARG A 17 -7.601 2.195 -1.779 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.365 2.978 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.788 3.564 -3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.531 3.695 -3.760 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.183 5.477 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.469 5.415 -2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.712 6.061 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.535 7.191 -3.690 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.937 5.301 -4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.733 7.142 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.159 7.143 -7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.235 5.309 -7.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.187 6.110 -8.258 1.00 0.00 H new ATOM 277 N ARG A 18 -11.075 0.911 -2.623 1.00 0.00 N ATOM 278 CA ARG A 18 -11.602 -0.255 -3.365 1.00 0.00 C ATOM 279 C ARG A 18 -10.685 -1.494 -3.340 1.00 0.00 C ATOM 280 O ARG A 18 -10.464 -2.144 -4.374 1.00 0.00 O ATOM 281 CB ARG A 18 -11.896 0.162 -4.809 1.00 0.00 C ATOM 282 CG ARG A 18 -12.787 1.385 -4.926 1.00 0.00 C ATOM 283 CD ARG A 18 -13.047 1.767 -6.366 1.00 0.00 C ATOM 284 NE ARG A 18 -13.784 3.039 -6.457 1.00 0.00 N ATOM 285 CZ ARG A 18 -14.900 3.243 -7.174 1.00 0.00 C ATOM 286 NH1 ARG A 18 -15.464 2.247 -7.844 1.00 0.00 N ATOM 287 NH2 ARG A 18 -15.449 4.452 -7.210 1.00 0.00 N ATOM 0 H ARG A 18 -11.755 1.310 -1.976 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.514 -0.564 -2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.953 0.361 -5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.369 -0.671 -5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.736 1.190 -4.427 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.321 2.223 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.100 1.854 -6.898 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.617 0.978 -6.857 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.415 3.831 -5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.050 1.315 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.312 2.413 -8.386 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.022 5.221 -6.694 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.297 4.611 -7.754 1.00 0.00 H new TER 301 ARG A 18