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= -0.438 (180deg=-0.438) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.730 -0.646 2.239 1.00 0.00 N ATOM 2 CA GLY A 1 -11.957 -2.003 1.792 1.00 0.00 C ATOM 3 C GLY A 1 -11.175 -2.327 0.527 1.00 0.00 C ATOM 4 O GLY A 1 -11.185 -3.464 0.053 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.282 -0.468 3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.671 -2.697 2.582 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.021 -2.150 1.608 1.00 0.00 H new ATOM 8 N PHE A 2 -10.493 -1.342 -0.007 1.00 0.00 N ATOM 9 CA PHE A 2 -9.713 -1.489 -1.219 1.00 0.00 C ATOM 10 C PHE A 2 -8.247 -1.595 -0.834 1.00 0.00 C ATOM 11 O PHE A 2 -7.805 -0.938 0.110 1.00 0.00 O ATOM 12 CB PHE A 2 -9.942 -0.259 -2.124 1.00 0.00 C ATOM 13 CG PHE A 2 -9.310 -0.336 -3.493 1.00 0.00 C ATOM 14 CD1 PHE A 2 -10.006 -0.890 -4.554 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.033 0.154 -3.717 1.00 0.00 C ATOM 16 CE1 PHE A 2 -9.439 -0.955 -5.811 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.464 0.090 -4.971 1.00 0.00 C ATOM 18 CZ PHE A 2 -8.168 -0.465 -6.020 1.00 0.00 C ATOM 0 H PHE A 2 -10.462 -0.403 0.391 1.00 0.00 H new ATOM 0 HA PHE A 2 -10.014 -2.384 -1.764 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -11.015 -0.113 -2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.556 0.623 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.003 -1.275 -4.397 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.478 0.591 -2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.992 -1.390 -6.631 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.468 0.474 -5.132 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.724 -0.515 -7.003 1.00 0.00 H new ATOM 28 N CYS A 3 -7.502 -2.406 -1.525 1.00 0.00 N ATOM 29 CA CYS A 3 -6.101 -2.551 -1.218 1.00 0.00 C ATOM 30 C CYS A 3 -5.252 -2.197 -2.409 1.00 0.00 C ATOM 31 O CYS A 3 -5.467 -2.693 -3.515 1.00 0.00 O ATOM 32 CB CYS A 3 -5.764 -3.960 -0.743 1.00 0.00 C ATOM 33 SG CYS A 3 -6.649 -4.499 0.765 1.00 0.00 S ATOM 0 H CYS A 3 -7.834 -2.977 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.882 -1.860 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.987 -4.661 -1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.692 -4.018 -0.557 1.00 0.00 H new ATOM 38 N ARG A 4 -4.316 -1.346 -2.178 1.00 0.00 N ATOM 39 CA ARG A 4 -3.370 -0.907 -3.175 1.00 0.00 C ATOM 40 C ARG A 4 -1.987 -1.023 -2.591 1.00 0.00 C ATOM 41 O ARG A 4 -1.774 -0.702 -1.419 1.00 0.00 O ATOM 42 CB ARG A 4 -3.717 0.505 -3.683 1.00 0.00 C ATOM 43 CG ARG A 4 -4.032 1.530 -2.599 1.00 0.00 C ATOM 44 CD ARG A 4 -4.633 2.787 -3.212 1.00 0.00 C ATOM 45 NE ARG A 4 -5.100 3.739 -2.195 1.00 0.00 N ATOM 46 CZ ARG A 4 -6.309 4.345 -2.199 1.00 0.00 C ATOM 47 NH1 ARG A 4 -7.210 4.069 -3.136 1.00 0.00 N ATOM 48 NH2 ARG A 4 -6.616 5.214 -1.253 1.00 0.00 N ATOM 0 H ARG A 4 -4.172 -0.915 -1.265 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.414 -1.540 -4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.881 0.875 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.575 0.432 -4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.727 1.102 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.122 1.783 -2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.889 3.271 -3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.467 2.510 -3.857 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.465 3.959 -1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.994 3.391 -3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.117 4.535 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.941 5.428 -0.519 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.528 5.671 -1.257 1.00 0.00 H new ATOM 62 N CYS A 5 -1.067 -1.532 -3.352 1.00 0.00 N ATOM 63 CA CYS A 5 0.219 -1.848 -2.801 1.00 0.00 C ATOM 64 C CYS A 5 1.326 -0.987 -3.343 1.00 0.00 C ATOM 65 O CYS A 5 1.277 -0.521 -4.492 1.00 0.00 O ATOM 66 CB CYS A 5 0.532 -3.314 -3.006 1.00 0.00 C ATOM 67 SG CYS A 5 -0.738 -4.455 -2.366 1.00 0.00 S ATOM 0 H CYS A 5 -1.178 -1.736 -4.345 1.00 0.00 H new ATOM 0 HA CYS A 5 0.163 -1.635 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.664 -3.499 -4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.483 -3.541 -2.523 1.00 0.00 H new ATOM 72 N LEU A 6 2.319 -0.774 -2.511 1.00 0.00 N ATOM 73 CA LEU A 6 3.482 0.013 -2.867 1.00 0.00 C ATOM 74 C LEU A 6 4.752 -0.777 -2.583 1.00 0.00 C ATOM 75 O LEU A 6 4.897 -1.354 -1.503 1.00 0.00 O ATOM 76 CB LEU A 6 3.551 1.360 -2.084 1.00 0.00 C ATOM 77 CG LEU A 6 2.475 2.446 -2.354 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.376 2.786 -3.832 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.111 2.089 -1.762 1.00 0.00 C ATOM 0 H LEU A 6 2.345 -1.144 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 6 3.396 0.239 -3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.520 1.124 -1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.525 1.806 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 6 2.809 3.343 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.612 3.550 -3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.337 3.161 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.108 1.891 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.399 2.885 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.758 1.155 -2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.202 1.973 -0.682 1.00 0.00 H new ATOM 91 N CYS A 7 5.622 -0.843 -3.544 1.00 0.00 N ATOM 92 CA CYS A 7 6.935 -1.421 -3.361 1.00 0.00 C ATOM 93 C CYS A 7 7.958 -0.338 -3.585 1.00 0.00 C ATOM 94 O CYS A 7 8.086 0.176 -4.682 1.00 0.00 O ATOM 95 CB CYS A 7 7.190 -2.613 -4.286 1.00 0.00 C ATOM 96 SG CYS A 7 6.235 -4.118 -3.895 1.00 0.00 S ATOM 0 H CYS A 7 5.448 -0.497 -4.488 1.00 0.00 H new ATOM 0 HA CYS A 7 7.007 -1.813 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.963 -2.314 -5.309 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.252 -2.857 -4.253 1.00 0.00 H new ATOM 101 N ARG A 8 8.647 0.034 -2.545 1.00 0.00 N ATOM 102 CA ARG A 8 9.567 1.151 -2.595 1.00 0.00 C ATOM 103 C ARG A 8 10.990 0.699 -2.305 1.00 0.00 C ATOM 104 O ARG A 8 11.356 0.528 -1.137 1.00 0.00 O ATOM 105 CB ARG A 8 9.155 2.162 -1.531 1.00 0.00 C ATOM 106 CG ARG A 8 7.702 2.599 -1.607 1.00 0.00 C ATOM 107 CD ARG A 8 7.330 3.439 -0.411 1.00 0.00 C ATOM 108 NE ARG A 8 7.492 2.704 0.861 1.00 0.00 N ATOM 109 CZ ARG A 8 7.507 3.273 2.077 1.00 0.00 C ATOM 110 NH1 ARG A 8 7.434 4.590 2.202 1.00 0.00 N ATOM 111 NH2 ARG A 8 7.618 2.516 3.156 1.00 0.00 N ATOM 0 H ARG A 8 8.592 -0.424 -1.635 1.00 0.00 H new ATOM 0 HA ARG A 8 9.535 1.589 -3.593 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.341 1.731 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.791 3.043 -1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.536 3.168 -2.522 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.056 1.722 -1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.950 4.335 -0.392 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.296 3.769 -0.509 1.00 0.00 H new ATOM 0 HE ARG A 8 7.600 1.691 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.366 5.178 1.371 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.446 5.016 3.129 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.692 1.503 3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.630 2.945 4.081 1.00 0.00 H new ATOM 125 N ARG A 9 11.777 0.484 -3.359 1.00 0.00 N ATOM 126 CA ARG A 9 13.209 0.118 -3.254 1.00 0.00 C ATOM 127 C ARG A 9 13.377 -1.195 -2.438 1.00 0.00 C ATOM 128 O ARG A 9 14.371 -1.409 -1.729 1.00 0.00 O ATOM 129 CB ARG A 9 14.015 1.308 -2.644 1.00 0.00 C ATOM 130 CG ARG A 9 15.546 1.178 -2.636 1.00 0.00 C ATOM 131 CD ARG A 9 16.139 1.083 -4.042 1.00 0.00 C ATOM 132 NE ARG A 9 17.613 1.061 -4.004 1.00 0.00 N ATOM 133 CZ ARG A 9 18.432 0.887 -5.055 1.00 0.00 C ATOM 134 NH1 ARG A 9 17.944 0.673 -6.274 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.746 0.927 -4.875 1.00 0.00 N ATOM 0 H ARG A 9 11.446 0.557 -4.321 1.00 0.00 H new ATOM 0 HA ARG A 9 13.612 -0.076 -4.248 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.754 2.212 -3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.681 1.453 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.977 2.038 -2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.828 0.292 -2.067 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.773 0.181 -4.533 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.802 1.930 -4.639 1.00 0.00 H new ATOM 0 HE ARG A 9 18.053 1.190 -3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.935 0.639 -6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.579 0.543 -7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.128 1.089 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.374 0.796 -5.668 1.00 0.00 H new ATOM 149 N GLY A 10 12.395 -2.062 -2.561 1.00 0.00 N ATOM 150 CA GLY A 10 12.413 -3.321 -1.855 1.00 0.00 C ATOM 151 C GLY A 10 11.347 -3.396 -0.791 1.00 0.00 C ATOM 152 O GLY A 10 10.885 -4.483 -0.436 1.00 0.00 O ATOM 0 H GLY A 10 11.572 -1.915 -3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.272 -4.135 -2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.391 -3.464 -1.397 1.00 0.00 H new ATOM 156 N ASP A 11 10.938 -2.249 -0.290 1.00 0.00 N ATOM 157 CA ASP A 11 9.929 -2.192 0.762 1.00 0.00 C ATOM 158 C ASP A 11 8.543 -2.352 0.185 1.00 0.00 C ATOM 159 O ASP A 11 7.955 -1.392 -0.307 1.00 0.00 O ATOM 160 CB ASP A 11 10.013 -0.877 1.563 1.00 0.00 C ATOM 161 CG ASP A 11 8.955 -0.780 2.661 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.104 -1.457 3.700 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.992 -0.007 2.527 1.00 0.00 O ATOM 0 H ASP A 11 11.286 -1.339 -0.591 1.00 0.00 H new ATOM 0 HA ASP A 11 10.130 -3.018 1.444 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.003 -0.793 2.011 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.900 -0.034 0.881 1.00 0.00 H new ATOM 168 N CYS A 12 8.054 -3.553 0.184 1.00 0.00 N ATOM 169 CA CYS A 12 6.707 -3.796 -0.258 1.00 0.00 C ATOM 170 C CYS A 12 5.795 -3.802 0.906 1.00 0.00 C ATOM 171 O CYS A 12 6.077 -4.416 1.946 1.00 0.00 O ATOM 172 CB CYS A 12 6.550 -5.080 -1.043 1.00 0.00 C ATOM 173 SG CYS A 12 7.462 -5.130 -2.621 1.00 0.00 S ATOM 0 H CYS A 12 8.564 -4.384 0.484 1.00 0.00 H new ATOM 0 HA CYS A 12 6.451 -2.986 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.882 -5.912 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.491 -5.237 -1.247 1.00 0.00 H new ATOM 178 N ARG A 13 4.755 -3.084 0.763 1.00 0.00 N ATOM 179 CA ARG A 13 3.749 -2.968 1.774 1.00 0.00 C ATOM 180 C ARG A 13 2.432 -2.596 1.123 1.00 0.00 C ATOM 181 O ARG A 13 2.384 -1.730 0.233 1.00 0.00 O ATOM 182 CB ARG A 13 4.167 -1.924 2.823 1.00 0.00 C ATOM 183 CG ARG A 13 3.195 -1.775 3.978 1.00 0.00 C ATOM 184 CD ARG A 13 3.713 -0.799 5.023 1.00 0.00 C ATOM 185 NE ARG A 13 3.970 0.540 4.463 1.00 0.00 N ATOM 186 CZ ARG A 13 3.690 1.696 5.085 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.131 1.688 6.292 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.979 2.854 4.503 1.00 0.00 N ATOM 0 H ARG A 13 4.560 -2.540 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 13 3.629 -3.922 2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.145 -2.196 3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.280 -0.958 2.332 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.232 -1.429 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.026 -2.748 4.440 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.987 -0.718 5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.633 -1.191 5.458 1.00 0.00 H new ATOM 0 HE ARG A 13 4.391 0.592 3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.914 0.802 6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.920 2.568 6.762 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.415 2.867 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.765 3.731 4.978 1.00 0.00 H new ATOM 202 N CYS A 14 1.385 -3.250 1.521 1.00 0.00 N ATOM 203 CA CYS A 14 0.095 -2.966 0.974 1.00 0.00 C ATOM 204 C CYS A 14 -0.707 -2.114 1.904 1.00 0.00 C ATOM 205 O CYS A 14 -0.658 -2.288 3.123 1.00 0.00 O ATOM 206 CB CYS A 14 -0.671 -4.223 0.627 1.00 0.00 C ATOM 207 SG CYS A 14 0.094 -5.219 -0.683 1.00 0.00 S ATOM 0 H CYS A 14 1.399 -3.987 2.226 1.00 0.00 H new ATOM 0 HA CYS A 14 0.263 -2.417 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.769 -4.835 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.679 -3.947 0.317 1.00 0.00 H new ATOM 212 N ILE A 15 -1.428 -1.208 1.335 1.00 0.00 N ATOM 213 CA ILE A 15 -2.249 -0.293 2.068 1.00 0.00 C ATOM 214 C ILE A 15 -3.701 -0.586 1.736 1.00 0.00 C ATOM 215 O ILE A 15 -4.102 -0.549 0.562 1.00 0.00 O ATOM 216 CB ILE A 15 -1.917 1.184 1.684 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.434 1.525 1.964 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.845 2.166 2.397 1.00 0.00 C ATOM 219 CD1 ILE A 15 -0.014 1.397 3.422 1.00 0.00 C ATOM 0 H ILE A 15 -1.467 -1.077 0.324 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.063 -0.417 3.135 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.083 1.283 0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.195 0.871 1.360 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.242 2.546 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.588 3.185 2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.878 1.959 2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.733 2.055 3.476 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.040 1.656 3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.612 2.072 4.034 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.169 0.371 3.757 1.00 0.00 H new ATOM 231 N CYS A 16 -4.460 -0.934 2.725 1.00 0.00 N ATOM 232 CA CYS A 16 -5.857 -1.169 2.535 1.00 0.00 C ATOM 233 C CYS A 16 -6.637 -0.073 3.202 1.00 0.00 C ATOM 234 O CYS A 16 -6.385 0.279 4.356 1.00 0.00 O ATOM 235 CB CYS A 16 -6.290 -2.526 3.054 1.00 0.00 C ATOM 236 SG CYS A 16 -5.420 -3.950 2.293 1.00 0.00 S ATOM 0 H CYS A 16 -4.133 -1.063 3.682 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.058 -1.168 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.132 -2.555 4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.361 -2.640 2.886 1.00 0.00 H new ATOM 241 N THR A 17 -7.547 0.457 2.479 1.00 0.00 N ATOM 242 CA THR A 17 -8.347 1.551 2.901 1.00 0.00 C ATOM 243 C THR A 17 -9.653 1.509 2.154 1.00 0.00 C ATOM 244 O THR A 17 -9.681 1.165 0.966 1.00 0.00 O ATOM 245 CB THR A 17 -7.607 2.907 2.685 1.00 0.00 C ATOM 246 OG1 THR A 17 -8.459 4.030 2.953 1.00 0.00 O ATOM 247 CG2 THR A 17 -7.001 3.022 1.290 1.00 0.00 C ATOM 0 H THR A 17 -7.768 0.131 1.538 1.00 0.00 H new ATOM 0 HA THR A 17 -8.542 1.470 3.970 1.00 0.00 H new ATOM 0 HB THR A 17 -6.788 2.921 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.960 4.861 2.809 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.497 3.984 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.281 2.218 1.139 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.791 2.947 0.543 1.00 0.00 H new ATOM 255 N ARG A 18 -10.733 1.767 2.876 1.00 0.00 N ATOM 256 CA ARG A 18 -12.104 1.768 2.340 1.00 0.00 C ATOM 257 C ARG A 18 -12.497 0.341 1.836 1.00 0.00 C ATOM 258 O ARG A 18 -13.479 0.154 1.108 1.00 0.00 O ATOM 259 CB ARG A 18 -12.209 2.788 1.197 1.00 0.00 C ATOM 260 CG ARG A 18 -13.610 3.083 0.739 1.00 0.00 C ATOM 261 CD ARG A 18 -13.594 3.656 -0.653 1.00 0.00 C ATOM 262 NE ARG A 18 -13.138 2.651 -1.630 1.00 0.00 N ATOM 263 CZ ARG A 18 -12.646 2.914 -2.846 1.00 0.00 C ATOM 264 NH1 ARG A 18 -12.361 4.162 -3.208 1.00 0.00 N ATOM 265 NH2 ARG A 18 -12.406 1.912 -3.680 1.00 0.00 N ATOM 0 H ARG A 18 -10.690 1.987 3.871 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.795 2.050 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.743 3.720 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.634 2.420 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.206 2.170 0.757 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.083 3.786 1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.593 4.002 -0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.937 4.525 -0.685 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.203 1.671 -1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.517 4.930 -2.556 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.986 4.350 -4.138 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.596 0.952 -3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.031 2.101 -4.610 1.00 0.00 H new TER 279 ARG A 18