USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 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+ 177:sc= 0 (180deg=-0.00637) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.209 -1.872 0.619 1.00 0.00 N ATOM 2 CA GLY A 1 -13.071 -3.221 0.126 1.00 0.00 C ATOM 3 C GLY A 1 -11.767 -3.460 -0.595 1.00 0.00 C ATOM 4 O GLY A 1 -11.240 -4.572 -0.591 1.00 0.00 O ATOM 0 H2 GLY A 1 -14.144 -1.757 1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.149 -3.916 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.898 -3.440 -0.550 1.00 0.00 H new ATOM 8 N ILE A 2 -11.237 -2.425 -1.188 1.00 0.00 N ATOM 9 CA ILE A 2 -10.049 -2.516 -1.966 1.00 0.00 C ATOM 10 C ILE A 2 -9.011 -1.640 -1.310 1.00 0.00 C ATOM 11 O ILE A 2 -9.361 -0.671 -0.608 1.00 0.00 O ATOM 12 CB ILE A 2 -10.306 -2.046 -3.436 1.00 0.00 C ATOM 13 CG1 ILE A 2 -11.480 -2.831 -4.047 1.00 0.00 C ATOM 14 CG2 ILE A 2 -9.052 -2.221 -4.296 1.00 0.00 C ATOM 15 CD1 ILE A 2 -11.838 -2.428 -5.464 1.00 0.00 C ATOM 0 H ILE A 2 -11.630 -1.485 -1.139 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.709 -3.550 -2.012 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.559 -0.986 -3.414 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.235 -3.893 -4.036 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -12.357 -2.700 -3.413 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.259 -1.887 -5.313 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.238 -1.629 -3.878 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -8.765 -3.272 -4.311 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.675 -3.032 -5.814 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.118 -1.375 -5.483 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.979 -2.587 -6.116 1.00 0.00 H new ATOM 27 N CYS A 3 -7.770 -1.980 -1.467 1.00 0.00 N ATOM 28 CA CYS A 3 -6.739 -1.194 -0.901 1.00 0.00 C ATOM 29 C CYS A 3 -5.781 -0.753 -1.974 1.00 0.00 C ATOM 30 O CYS A 3 -5.417 -1.529 -2.872 1.00 0.00 O ATOM 31 CB CYS A 3 -6.015 -1.956 0.191 1.00 0.00 C ATOM 32 SG CYS A 3 -7.124 -2.886 1.329 1.00 0.00 S ATOM 0 H CYS A 3 -7.454 -2.800 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.185 -0.309 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.318 -2.656 -0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.421 -1.254 0.775 1.00 0.00 H new ATOM 37 N ARG A 4 -5.393 0.472 -1.883 1.00 0.00 N ATOM 38 CA ARG A 4 -4.486 1.088 -2.802 1.00 0.00 C ATOM 39 C ARG A 4 -3.088 0.749 -2.381 1.00 0.00 C ATOM 40 O ARG A 4 -2.595 1.259 -1.380 1.00 0.00 O ATOM 41 CB ARG A 4 -4.698 2.610 -2.809 1.00 0.00 C ATOM 42 CG ARG A 4 -3.771 3.432 -3.726 1.00 0.00 C ATOM 43 CD ARG A 4 -3.882 3.045 -5.204 1.00 0.00 C ATOM 44 NE ARG A 4 -3.107 1.832 -5.557 1.00 0.00 N ATOM 45 CZ ARG A 4 -3.537 0.837 -6.349 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.814 0.772 -6.720 1.00 0.00 N ATOM 47 NH2 ARG A 4 -2.693 -0.115 -6.722 1.00 0.00 N ATOM 0 H ARG A 4 -5.707 1.099 -1.142 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.663 0.721 -3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.729 2.809 -3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.579 2.975 -1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.008 4.490 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.739 3.301 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.931 2.881 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.537 3.878 -5.816 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.169 1.746 -5.166 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.474 1.482 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.132 0.013 -7.322 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.723 -0.089 -6.407 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.014 -0.874 -7.324 1.00 0.00 H new ATOM 61 N CYS A 5 -2.493 -0.155 -3.087 1.00 0.00 N ATOM 62 CA CYS A 5 -1.176 -0.575 -2.809 1.00 0.00 C ATOM 63 C CYS A 5 -0.209 0.165 -3.692 1.00 0.00 C ATOM 64 O CYS A 5 -0.373 0.202 -4.919 1.00 0.00 O ATOM 65 CB CYS A 5 -1.065 -2.070 -3.024 1.00 0.00 C ATOM 66 SG CYS A 5 -2.212 -3.052 -1.995 1.00 0.00 S ATOM 0 H CYS A 5 -2.922 -0.625 -3.884 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.932 -0.354 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.254 -2.291 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.043 -2.383 -2.811 1.00 0.00 H new ATOM 71 N ILE A 6 0.720 0.824 -3.065 1.00 0.00 N ATOM 72 CA ILE A 6 1.785 1.502 -3.725 1.00 0.00 C ATOM 73 C ILE A 6 3.086 1.011 -3.120 1.00 0.00 C ATOM 74 O ILE A 6 3.171 0.821 -1.899 1.00 0.00 O ATOM 75 CB ILE A 6 1.683 3.050 -3.615 1.00 0.00 C ATOM 76 CG1 ILE A 6 1.598 3.494 -2.142 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.490 3.575 -4.420 1.00 0.00 C ATOM 78 CD1 ILE A 6 1.591 4.986 -1.950 1.00 0.00 C ATOM 0 H ILE A 6 0.754 0.904 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 6 1.734 1.279 -4.791 1.00 0.00 H new ATOM 0 HB ILE A 6 2.590 3.480 -4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.693 3.077 -1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.443 3.072 -1.597 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.438 4.660 -4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.612 3.305 -5.469 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.430 3.134 -4.036 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.529 5.216 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.508 5.410 -2.360 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.731 5.415 -2.464 1.00 0.00 H new ATOM 90 N CYS A 7 4.061 0.777 -3.924 1.00 0.00 N ATOM 91 CA CYS A 7 5.295 0.229 -3.448 1.00 0.00 C ATOM 92 C CYS A 7 6.366 1.268 -3.341 1.00 0.00 C ATOM 93 O CYS A 7 6.400 2.224 -4.109 1.00 0.00 O ATOM 94 CB CYS A 7 5.739 -0.945 -4.314 1.00 0.00 C ATOM 95 SG CYS A 7 4.556 -2.339 -4.309 1.00 0.00 S ATOM 0 H CYS A 7 4.033 0.957 -4.928 1.00 0.00 H new ATOM 0 HA CYS A 7 5.118 -0.145 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.877 -0.599 -5.338 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.708 -1.299 -3.963 1.00 0.00 H new ATOM 100 N GLY A 8 7.196 1.112 -2.349 1.00 0.00 N ATOM 101 CA GLY A 8 8.316 1.978 -2.189 1.00 0.00 C ATOM 102 C GLY A 8 9.511 1.365 -2.848 1.00 0.00 C ATOM 103 O GLY A 8 9.518 1.137 -4.064 1.00 0.00 O ATOM 0 H GLY A 8 7.112 0.386 -1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.103 2.952 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.515 2.143 -1.130 1.00 0.00 H new ATOM 107 N ARG A 9 10.493 1.051 -2.076 1.00 0.00 N ATOM 108 CA ARG A 9 11.667 0.423 -2.610 1.00 0.00 C ATOM 109 C ARG A 9 11.508 -1.085 -2.575 1.00 0.00 C ATOM 110 O ARG A 9 11.910 -1.786 -3.498 1.00 0.00 O ATOM 111 CB ARG A 9 12.896 0.859 -1.829 1.00 0.00 C ATOM 112 CG ARG A 9 13.165 2.348 -1.912 1.00 0.00 C ATOM 113 CD ARG A 9 14.358 2.756 -1.071 1.00 0.00 C ATOM 114 NE ARG A 9 14.580 4.199 -1.137 1.00 0.00 N ATOM 115 CZ ARG A 9 15.508 4.881 -0.468 1.00 0.00 C ATOM 116 NH1 ARG A 9 16.341 4.263 0.358 1.00 0.00 N ATOM 117 NH2 ARG A 9 15.599 6.191 -0.631 1.00 0.00 N ATOM 0 H ARG A 9 10.513 1.216 -1.070 1.00 0.00 H new ATOM 0 HA ARG A 9 11.798 0.731 -3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.772 0.578 -0.783 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.766 0.319 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.341 2.627 -2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.283 2.895 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.196 2.457 -0.035 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.248 2.232 -1.419 1.00 0.00 H new ATOM 0 HE ARG A 9 13.967 4.734 -1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.276 3.253 0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.047 4.797 0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.961 6.672 -1.265 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.307 6.720 -0.122 1.00 0.00 H new ATOM 131 N ARG A 10 10.877 -1.572 -1.522 1.00 0.00 N ATOM 132 CA ARG A 10 10.699 -3.005 -1.317 1.00 0.00 C ATOM 133 C ARG A 10 9.298 -3.282 -0.842 1.00 0.00 C ATOM 134 O ARG A 10 8.541 -4.051 -1.438 1.00 0.00 O ATOM 135 CB ARG A 10 11.683 -3.517 -0.254 1.00 0.00 C ATOM 136 CG ARG A 10 13.142 -3.244 -0.544 1.00 0.00 C ATOM 137 CD ARG A 10 14.006 -3.649 0.627 1.00 0.00 C ATOM 138 NE ARG A 10 15.406 -3.296 0.413 1.00 0.00 N ATOM 139 CZ ARG A 10 16.236 -2.826 1.351 1.00 0.00 C ATOM 140 NH1 ARG A 10 15.805 -2.621 2.590 1.00 0.00 N ATOM 141 NH2 ARG A 10 17.485 -2.536 1.036 1.00 0.00 N ATOM 0 H ARG A 10 10.474 -0.992 -0.786 1.00 0.00 H new ATOM 0 HA ARG A 10 10.883 -3.513 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.428 -3.063 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 10 11.546 -4.593 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.449 -3.792 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.283 -2.184 -0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 13.643 -3.163 1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.922 -4.724 0.786 1.00 0.00 H new ATOM 0 HE ARG A 10 15.782 -3.417 -0.527 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.835 -2.822 2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.444 -2.262 3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.814 -2.670 0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.121 -2.177 1.749 1.00 0.00 H new ATOM 155 N ILE A 11 8.975 -2.623 0.208 1.00 0.00 N ATOM 156 CA ILE A 11 7.723 -2.766 0.924 1.00 0.00 C ATOM 157 C ILE A 11 6.634 -1.991 0.190 1.00 0.00 C ATOM 158 O ILE A 11 6.925 -1.027 -0.542 1.00 0.00 O ATOM 159 CB ILE A 11 7.878 -2.180 2.361 1.00 0.00 C ATOM 160 CG1 ILE A 11 9.145 -2.735 3.023 1.00 0.00 C ATOM 161 CG2 ILE A 11 6.654 -2.489 3.232 1.00 0.00 C ATOM 162 CD1 ILE A 11 9.484 -2.090 4.343 1.00 0.00 C ATOM 0 H ILE A 11 9.594 -1.930 0.628 1.00 0.00 H new ATOM 0 HA ILE A 11 7.456 -3.821 0.982 1.00 0.00 H new ATOM 0 HB ILE A 11 7.960 -1.097 2.271 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.022 -3.807 3.176 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.985 -2.605 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.798 -2.065 4.226 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.764 -2.053 2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.528 -3.569 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.393 -2.539 4.745 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.641 -1.021 4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.663 -2.243 5.044 1.00 0.00 H new ATOM 174 N CYS A 12 5.414 -2.396 0.363 1.00 0.00 N ATOM 175 CA CYS A 12 4.322 -1.719 -0.253 1.00 0.00 C ATOM 176 C CYS A 12 3.307 -1.341 0.798 1.00 0.00 C ATOM 177 O CYS A 12 3.198 -1.994 1.848 1.00 0.00 O ATOM 178 CB CYS A 12 3.687 -2.556 -1.358 1.00 0.00 C ATOM 179 SG CYS A 12 4.895 -3.288 -2.540 1.00 0.00 S ATOM 0 H CYS A 12 5.151 -3.201 0.932 1.00 0.00 H new ATOM 0 HA CYS A 12 4.700 -0.813 -0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.109 -3.360 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.985 -1.933 -1.912 1.00 0.00 H new ATOM 184 N ARG A 13 2.599 -0.298 0.532 1.00 0.00 N ATOM 185 CA ARG A 13 1.636 0.243 1.446 1.00 0.00 C ATOM 186 C ARG A 13 0.275 0.155 0.819 1.00 0.00 C ATOM 187 O ARG A 13 0.037 0.741 -0.237 1.00 0.00 O ATOM 188 CB ARG A 13 1.987 1.702 1.794 1.00 0.00 C ATOM 189 CG ARG A 13 1.093 2.318 2.862 1.00 0.00 C ATOM 190 CD ARG A 13 1.590 3.690 3.295 1.00 0.00 C ATOM 191 NE ARG A 13 1.498 4.710 2.238 1.00 0.00 N ATOM 192 CZ ARG A 13 2.331 5.755 2.106 1.00 0.00 C ATOM 193 NH1 ARG A 13 3.437 5.846 2.853 1.00 0.00 N ATOM 194 NH2 ARG A 13 2.065 6.697 1.220 1.00 0.00 N ATOM 0 H ARG A 13 2.670 0.219 -0.345 1.00 0.00 H new ATOM 0 HA ARG A 13 1.644 -0.329 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.022 1.745 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.923 2.306 0.889 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.076 2.404 2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.052 1.657 3.727 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.013 4.020 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.628 3.606 3.618 1.00 0.00 H new ATOM 0 HE ARG A 13 0.746 4.616 1.555 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.655 5.117 3.532 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.062 6.645 2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.229 6.629 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.695 7.492 1.117 1.00 0.00 H new ATOM 208 N CYS A 14 -0.575 -0.615 1.422 1.00 0.00 N ATOM 209 CA CYS A 14 -1.905 -0.806 0.968 1.00 0.00 C ATOM 210 C CYS A 14 -2.886 -0.066 1.854 1.00 0.00 C ATOM 211 O CYS A 14 -3.226 -0.527 2.943 1.00 0.00 O ATOM 212 CB CYS A 14 -2.226 -2.292 0.944 1.00 0.00 C ATOM 213 SG CYS A 14 -1.226 -3.261 -0.233 1.00 0.00 S ATOM 0 H CYS A 14 -0.351 -1.140 2.267 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.995 -0.404 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.082 -2.698 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.280 -2.419 0.697 1.00 0.00 H new ATOM 218 N ILE A 15 -3.314 1.084 1.399 1.00 0.00 N ATOM 219 CA ILE A 15 -4.279 1.884 2.127 1.00 0.00 C ATOM 220 C ILE A 15 -5.666 1.447 1.709 1.00 0.00 C ATOM 221 O ILE A 15 -6.024 1.539 0.540 1.00 0.00 O ATOM 222 CB ILE A 15 -4.090 3.398 1.846 1.00 0.00 C ATOM 223 CG1 ILE A 15 -2.670 3.845 2.236 1.00 0.00 C ATOM 224 CG2 ILE A 15 -5.139 4.232 2.586 1.00 0.00 C ATOM 225 CD1 ILE A 15 -2.326 3.638 3.703 1.00 0.00 C ATOM 0 H ILE A 15 -3.008 1.495 0.517 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.135 1.733 3.197 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.225 3.562 0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.950 3.299 1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.556 4.902 1.994 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.982 5.289 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.136 3.939 2.256 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.047 4.063 3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.308 3.980 3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.019 4.207 4.323 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.404 2.579 3.949 1.00 0.00 H new ATOM 237 N CYS A 16 -6.415 0.940 2.633 1.00 0.00 N ATOM 238 CA CYS A 16 -7.718 0.409 2.346 1.00 0.00 C ATOM 239 C CYS A 16 -8.788 1.473 2.348 1.00 0.00 C ATOM 240 O CYS A 16 -8.799 2.367 3.205 1.00 0.00 O ATOM 241 CB CYS A 16 -8.034 -0.726 3.299 1.00 0.00 C ATOM 242 SG CYS A 16 -6.824 -2.095 3.182 1.00 0.00 S ATOM 0 H CYS A 16 -6.144 0.880 3.614 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.705 0.011 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.050 -0.345 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.032 -1.108 3.086 1.00 0.00 H new ATOM 247 N GLY A 17 -9.647 1.421 1.354 1.00 0.00 N ATOM 248 CA GLY A 17 -10.729 2.350 1.273 1.00 0.00 C ATOM 249 C GLY A 17 -12.010 1.641 1.526 1.00 0.00 C ATOM 250 O GLY A 17 -12.430 1.485 2.672 1.00 0.00 O ATOM 0 H GLY A 17 -9.609 0.741 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.592 3.148 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.748 2.818 0.289 1.00 0.00 H new ATOM 254 N ARG A 18 -12.622 1.181 0.475 1.00 0.00 N ATOM 255 CA ARG A 18 -13.835 0.420 0.585 1.00 0.00 C ATOM 256 C ARG A 18 -13.684 -0.896 -0.125 1.00 0.00 C ATOM 257 O ARG A 18 -13.870 -0.995 -1.344 1.00 0.00 O ATOM 258 CB ARG A 18 -15.063 1.209 0.089 1.00 0.00 C ATOM 259 CG ARG A 18 -15.422 2.389 0.985 1.00 0.00 C ATOM 260 CD ARG A 18 -15.892 1.905 2.346 1.00 0.00 C ATOM 261 NE ARG A 18 -16.041 2.984 3.314 1.00 0.00 N ATOM 262 CZ ARG A 18 -16.561 2.835 4.538 1.00 0.00 C ATOM 263 NH1 ARG A 18 -17.117 1.680 4.896 1.00 0.00 N ATOM 264 NH2 ARG A 18 -16.541 3.846 5.393 1.00 0.00 N ATOM 0 H ARG A 18 -12.297 1.321 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.015 0.219 1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.869 1.573 -0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.918 0.536 0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.555 3.039 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -16.205 2.984 0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.847 1.391 2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.181 1.174 2.731 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.728 3.915 3.040 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.148 0.903 4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.512 1.572 5.830 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.129 4.738 5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.937 3.733 6.326 1.00 0.00 H new TER 278 ARG A 18