USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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 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 Single : A 1 GLY N :NH3+ 180:sc= -0.353 (180deg=-0.353) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0731 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.891 -0.274 2.300 1.00 0.00 N ATOM 2 CA GLY A 1 -12.326 -1.633 2.457 1.00 0.00 C ATOM 3 C GLY A 1 -12.042 -2.456 1.228 1.00 0.00 C ATOM 4 O GLY A 1 -12.583 -3.549 1.061 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.104 0.261 3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.825 -2.078 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.395 -1.651 2.667 1.00 0.00 H new ATOM 8 N ASP A 2 -11.232 -1.916 0.357 1.00 0.00 N ATOM 9 CA ASP A 2 -10.822 -2.597 -0.849 1.00 0.00 C ATOM 10 C ASP A 2 -9.316 -2.719 -0.803 1.00 0.00 C ATOM 11 O ASP A 2 -8.631 -1.751 -0.450 1.00 0.00 O ATOM 12 CB ASP A 2 -11.276 -1.803 -2.079 1.00 0.00 C ATOM 13 CG ASP A 2 -10.946 -2.489 -3.382 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.627 -3.477 -3.734 1.00 0.00 O ATOM 15 OD2 ASP A 2 -10.034 -2.033 -4.091 1.00 0.00 O ATOM 0 H ASP A 2 -10.833 -0.983 0.462 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.275 -3.586 -0.917 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.353 -1.642 -2.023 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.805 -0.820 -2.063 1.00 0.00 H new ATOM 20 N CYS A 3 -8.783 -3.868 -1.091 1.00 0.00 N ATOM 21 CA CYS A 3 -7.357 -4.049 -0.928 1.00 0.00 C ATOM 22 C CYS A 3 -6.584 -4.002 -2.220 1.00 0.00 C ATOM 23 O CYS A 3 -7.050 -4.451 -3.266 1.00 0.00 O ATOM 24 CB CYS A 3 -7.049 -5.292 -0.129 1.00 0.00 C ATOM 25 SG CYS A 3 -7.950 -5.367 1.461 1.00 0.00 S ATOM 0 H CYS A 3 -9.293 -4.683 -1.433 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.010 -3.187 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.301 -6.170 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.977 -5.335 0.065 1.00 0.00 H new ATOM 30 N ARG A 4 -5.416 -3.427 -2.136 1.00 0.00 N ATOM 31 CA ARG A 4 -4.518 -3.261 -3.270 1.00 0.00 C ATOM 32 C ARG A 4 -3.072 -3.371 -2.797 1.00 0.00 C ATOM 33 O ARG A 4 -2.723 -2.888 -1.721 1.00 0.00 O ATOM 34 CB ARG A 4 -4.767 -1.893 -3.930 1.00 0.00 C ATOM 35 CG ARG A 4 -3.840 -1.549 -5.085 1.00 0.00 C ATOM 36 CD ARG A 4 -4.204 -0.206 -5.704 1.00 0.00 C ATOM 37 NE ARG A 4 -4.205 0.898 -4.721 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.440 2.185 -5.015 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.599 2.573 -6.278 1.00 0.00 N ATOM 40 NH2 ARG A 4 -4.488 3.088 -4.041 1.00 0.00 N ATOM 0 H ARG A 4 -5.045 -3.050 -1.264 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.707 -4.043 -4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.795 -1.864 -4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.674 -1.119 -3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.809 -1.522 -4.731 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.896 -2.329 -5.844 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.497 0.025 -6.501 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.190 -0.278 -6.163 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.013 0.663 -3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.543 1.889 -7.033 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.777 3.554 -6.491 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.346 2.801 -3.072 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.667 4.068 -4.262 1.00 0.00 H new ATOM 54 N CYS A 5 -2.232 -3.998 -3.568 1.00 0.00 N ATOM 55 CA CYS A 5 -0.862 -4.116 -3.154 1.00 0.00 C ATOM 56 C CYS A 5 -0.015 -3.073 -3.827 1.00 0.00 C ATOM 57 O CYS A 5 -0.147 -2.827 -5.018 1.00 0.00 O ATOM 58 CB CYS A 5 -0.319 -5.519 -3.357 1.00 0.00 C ATOM 59 SG CYS A 5 -1.411 -6.843 -2.684 1.00 0.00 S ATOM 0 H CYS A 5 -2.461 -4.426 -4.465 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.822 -3.933 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.170 -5.690 -4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.660 -5.592 -2.883 1.00 0.00 H new ATOM 64 N LEU A 6 0.817 -2.455 -3.055 1.00 0.00 N ATOM 65 CA LEU A 6 1.667 -1.369 -3.519 1.00 0.00 C ATOM 66 C LEU A 6 3.053 -1.568 -2.970 1.00 0.00 C ATOM 67 O LEU A 6 3.219 -2.199 -1.930 1.00 0.00 O ATOM 68 CB LEU A 6 1.118 -0.006 -3.042 1.00 0.00 C ATOM 69 CG LEU A 6 -0.268 0.413 -3.558 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.695 1.721 -2.915 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.257 0.557 -5.075 1.00 0.00 C ATOM 0 H LEU A 6 0.939 -2.681 -2.068 1.00 0.00 H new ATOM 0 HA LEU A 6 1.687 -1.373 -4.609 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.083 -0.018 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.833 0.765 -3.329 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.983 -0.365 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.678 2.006 -3.289 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.740 1.597 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.027 2.500 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.248 0.854 -5.419 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.470 1.316 -5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.014 -0.396 -5.529 1.00 0.00 H new ATOM 83 N CYS A 7 4.042 -1.064 -3.635 1.00 0.00 N ATOM 84 CA CYS A 7 5.382 -1.221 -3.149 1.00 0.00 C ATOM 85 C CYS A 7 6.012 0.130 -2.910 1.00 0.00 C ATOM 86 O CYS A 7 5.698 1.108 -3.598 1.00 0.00 O ATOM 87 CB CYS A 7 6.235 -2.053 -4.114 1.00 0.00 C ATOM 88 SG CYS A 7 5.413 -3.568 -4.765 1.00 0.00 S ATOM 0 H CYS A 7 3.953 -0.544 -4.508 1.00 0.00 H new ATOM 0 HA CYS A 7 5.336 -1.760 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.524 -1.424 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.153 -2.346 -3.605 1.00 0.00 H new ATOM 93 N ARG A 8 6.886 0.182 -1.941 1.00 0.00 N ATOM 94 CA ARG A 8 7.591 1.388 -1.567 1.00 0.00 C ATOM 95 C ARG A 8 9.047 1.022 -1.374 1.00 0.00 C ATOM 96 O ARG A 8 9.360 0.161 -0.543 1.00 0.00 O ATOM 97 CB ARG A 8 7.041 1.951 -0.245 1.00 0.00 C ATOM 98 CG ARG A 8 5.550 2.276 -0.238 1.00 0.00 C ATOM 99 CD ARG A 8 5.119 2.825 1.113 1.00 0.00 C ATOM 100 NE ARG A 8 5.803 4.080 1.430 1.00 0.00 N ATOM 101 CZ ARG A 8 5.968 4.603 2.645 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.496 3.979 3.717 1.00 0.00 N ATOM 103 NH2 ARG A 8 6.628 5.743 2.781 1.00 0.00 N ATOM 0 H ARG A 8 7.136 -0.628 -1.374 1.00 0.00 H new ATOM 0 HA ARG A 8 7.466 2.144 -2.342 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.241 1.230 0.548 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.594 2.858 0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.329 3.005 -1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.977 1.378 -0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.041 2.988 1.113 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.330 2.089 1.889 1.00 0.00 H new ATOM 0 HE ARG A 8 6.191 4.605 0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.003 3.092 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.627 4.386 4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.006 6.215 1.959 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.758 6.149 3.707 1.00 0.00 H new ATOM 117 N ARG A 9 9.928 1.629 -2.162 1.00 0.00 N ATOM 118 CA ARG A 9 11.385 1.375 -2.124 1.00 0.00 C ATOM 119 C ARG A 9 11.709 -0.094 -2.501 1.00 0.00 C ATOM 120 O ARG A 9 12.810 -0.594 -2.281 1.00 0.00 O ATOM 121 CB ARG A 9 11.994 1.801 -0.739 1.00 0.00 C ATOM 122 CG ARG A 9 13.533 1.686 -0.562 1.00 0.00 C ATOM 123 CD ARG A 9 14.326 2.475 -1.610 1.00 0.00 C ATOM 124 NE ARG A 9 14.260 1.857 -2.948 1.00 0.00 N ATOM 125 CZ ARG A 9 14.458 2.494 -4.104 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.782 3.780 -4.112 1.00 0.00 N ATOM 127 NH2 ARG A 9 14.329 1.841 -5.250 1.00 0.00 N ATOM 0 H ARG A 9 9.658 2.323 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 9 11.864 1.998 -2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.711 2.837 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.521 1.197 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.805 2.041 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.820 0.636 -0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.940 3.493 -1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.368 2.545 -1.296 1.00 0.00 H new ATOM 0 HE ARG A 9 14.045 0.861 -2.993 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.881 4.286 -3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.932 4.263 -4.998 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.079 0.852 -5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.480 2.327 -6.134 1.00 0.00 H new ATOM 141 N GLY A 10 10.759 -0.750 -3.121 1.00 0.00 N ATOM 142 CA GLY A 10 10.936 -2.126 -3.499 1.00 0.00 C ATOM 143 C GLY A 10 10.277 -3.069 -2.524 1.00 0.00 C ATOM 144 O GLY A 10 10.204 -4.271 -2.765 1.00 0.00 O ATOM 0 H GLY A 10 9.855 -0.351 -3.374 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.521 -2.285 -4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.001 -2.352 -3.558 1.00 0.00 H new ATOM 148 N VAL A 11 9.785 -2.536 -1.428 1.00 0.00 N ATOM 149 CA VAL A 11 9.133 -3.343 -0.428 1.00 0.00 C ATOM 150 C VAL A 11 7.655 -3.334 -0.721 1.00 0.00 C ATOM 151 O VAL A 11 7.029 -2.278 -0.720 1.00 0.00 O ATOM 152 CB VAL A 11 9.397 -2.799 1.003 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.672 -3.631 2.052 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.894 -2.768 1.295 1.00 0.00 C ATOM 0 H VAL A 11 9.826 -1.541 -1.208 1.00 0.00 H new ATOM 0 HA VAL A 11 9.530 -4.358 -0.464 1.00 0.00 H new ATOM 0 HB VAL A 11 9.008 -1.782 1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.876 -3.226 3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.599 -3.601 1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.021 -4.663 2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.060 -2.384 2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.300 -3.777 1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.392 -2.121 0.573 1.00 0.00 H new ATOM 164 N CYS A 12 7.121 -4.470 -1.011 1.00 0.00 N ATOM 165 CA CYS A 12 5.739 -4.582 -1.365 1.00 0.00 C ATOM 166 C CYS A 12 4.885 -4.884 -0.171 1.00 0.00 C ATOM 167 O CYS A 12 5.222 -5.727 0.660 1.00 0.00 O ATOM 168 CB CYS A 12 5.549 -5.589 -2.481 1.00 0.00 C ATOM 169 SG CYS A 12 6.466 -5.142 -4.006 1.00 0.00 S ATOM 0 H CYS A 12 7.629 -5.355 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 12 5.407 -3.615 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.878 -6.570 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.487 -5.672 -2.712 1.00 0.00 H new ATOM 174 N ARG A 13 3.823 -4.146 -0.053 1.00 0.00 N ATOM 175 CA ARG A 13 2.914 -4.273 1.028 1.00 0.00 C ATOM 176 C ARG A 13 1.489 -4.261 0.499 1.00 0.00 C ATOM 177 O ARG A 13 1.130 -3.416 -0.334 1.00 0.00 O ATOM 178 CB ARG A 13 3.110 -3.111 2.011 1.00 0.00 C ATOM 179 CG ARG A 13 2.142 -3.132 3.172 1.00 0.00 C ATOM 180 CD ARG A 13 2.338 -1.959 4.116 1.00 0.00 C ATOM 181 NE ARG A 13 2.064 -0.657 3.484 1.00 0.00 N ATOM 182 CZ ARG A 13 1.922 0.501 4.157 1.00 0.00 C ATOM 183 NH1 ARG A 13 2.014 0.518 5.493 1.00 0.00 N ATOM 184 NH2 ARG A 13 1.693 1.632 3.498 1.00 0.00 N ATOM 0 H ARG A 13 3.565 -3.424 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 13 3.100 -5.214 1.545 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.129 -3.141 2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.000 -2.169 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.121 -3.119 2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.264 -4.063 3.725 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.684 -2.082 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.362 -1.967 4.488 1.00 0.00 H new ATOM 0 HE ARG A 13 1.976 -0.631 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.192 -0.347 6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.906 1.396 6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.624 1.624 2.480 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.586 2.508 4.010 1.00 0.00 H new ATOM 198 N CYS A 14 0.693 -5.179 0.947 1.00 0.00 N ATOM 199 CA CYS A 14 -0.692 -5.168 0.573 1.00 0.00 C ATOM 200 C CYS A 14 -1.481 -4.346 1.573 1.00 0.00 C ATOM 201 O CYS A 14 -1.595 -4.707 2.754 1.00 0.00 O ATOM 202 CB CYS A 14 -1.254 -6.576 0.389 1.00 0.00 C ATOM 203 SG CYS A 14 -0.481 -7.511 -0.992 1.00 0.00 S ATOM 0 H CYS A 14 0.971 -5.940 1.566 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.786 -4.695 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.117 -7.135 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.328 -6.508 0.213 1.00 0.00 H new ATOM 208 N ILE A 15 -1.991 -3.232 1.110 1.00 0.00 N ATOM 209 CA ILE A 15 -2.656 -2.276 1.948 1.00 0.00 C ATOM 210 C ILE A 15 -4.117 -2.171 1.535 1.00 0.00 C ATOM 211 O ILE A 15 -4.461 -2.350 0.367 1.00 0.00 O ATOM 212 CB ILE A 15 -1.934 -0.883 1.864 1.00 0.00 C ATOM 213 CG1 ILE A 15 -2.605 0.164 2.773 1.00 0.00 C ATOM 214 CG2 ILE A 15 -1.853 -0.382 0.415 1.00 0.00 C ATOM 215 CD1 ILE A 15 -1.902 1.506 2.802 1.00 0.00 C ATOM 0 H ILE A 15 -1.953 -2.964 0.127 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.614 -2.606 2.986 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.916 -1.027 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.632 0.312 2.440 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.653 -0.230 3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.348 0.584 0.392 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.294 -1.098 -0.187 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.859 -0.275 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.439 2.184 3.465 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.883 1.375 3.165 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.878 1.926 1.796 1.00 0.00 H new ATOM 227 N CYS A 16 -4.973 -1.934 2.463 1.00 0.00 N ATOM 228 CA CYS A 16 -6.349 -1.819 2.138 1.00 0.00 C ATOM 229 C CYS A 16 -6.797 -0.387 2.320 1.00 0.00 C ATOM 230 O CYS A 16 -6.271 0.341 3.174 1.00 0.00 O ATOM 231 CB CYS A 16 -7.197 -2.793 2.956 1.00 0.00 C ATOM 232 SG CYS A 16 -6.673 -4.544 2.808 1.00 0.00 S ATOM 0 H CYS A 16 -4.747 -1.816 3.451 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.490 -2.090 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.158 -2.500 4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.237 -2.708 2.640 1.00 0.00 H new ATOM 237 N THR A 17 -7.683 0.054 1.472 1.00 0.00 N ATOM 238 CA THR A 17 -8.207 1.383 1.542 1.00 0.00 C ATOM 239 C THR A 17 -9.661 1.338 1.099 1.00 0.00 C ATOM 240 O THR A 17 -9.984 0.721 0.078 1.00 0.00 O ATOM 241 CB THR A 17 -7.428 2.311 0.613 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.012 2.064 0.777 1.00 0.00 O ATOM 243 CG2 THR A 17 -7.703 3.763 0.949 1.00 0.00 C ATOM 0 H THR A 17 -8.063 -0.505 0.708 1.00 0.00 H new ATOM 0 HA THR A 17 -8.122 1.760 2.561 1.00 0.00 H new ATOM 0 HB THR A 17 -7.740 2.116 -0.413 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.506 2.656 0.182 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.137 4.406 0.275 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.768 3.967 0.837 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.402 3.962 1.977 1.00 0.00 H new ATOM 251 N ARG A 18 -10.521 1.931 1.905 1.00 0.00 N ATOM 252 CA ARG A 18 -11.990 2.003 1.690 1.00 0.00 C ATOM 253 C ARG A 18 -12.634 0.617 1.773 1.00 0.00 C ATOM 254 O ARG A 18 -13.786 0.399 1.401 1.00 0.00 O ATOM 255 CB ARG A 18 -12.291 2.707 0.373 1.00 0.00 C ATOM 256 CG ARG A 18 -13.773 3.050 0.070 1.00 0.00 C ATOM 257 CD ARG A 18 -14.437 3.899 1.161 1.00 0.00 C ATOM 258 NE ARG A 18 -14.695 3.147 2.408 1.00 0.00 N ATOM 259 CZ ARG A 18 -14.637 3.658 3.649 1.00 0.00 C ATOM 260 NH1 ARG A 18 -14.431 4.966 3.827 1.00 0.00 N ATOM 261 NH2 ARG A 18 -14.829 2.863 4.703 1.00 0.00 N ATOM 0 H ARG A 18 -10.226 2.398 2.763 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.435 2.594 2.490 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.719 3.634 0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.918 2.080 -0.437 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.828 3.583 -0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.335 2.124 -0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.799 4.754 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.379 4.295 0.781 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.937 2.160 2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.317 5.579 3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.387 5.352 4.770 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.019 1.870 4.565 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.786 3.248 5.647 1.00 0.00 H new TER 275 ARG A 18