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=-0.00862 (180deg=-0.00862) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.192 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.872 -0.043 2.104 1.00 0.00 N ATOM 2 CA GLY A 1 -12.363 -1.053 1.196 1.00 0.00 C ATOM 3 C GLY A 1 -11.424 -1.366 0.040 1.00 0.00 C ATOM 4 O GLY A 1 -11.516 -2.448 -0.562 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.568 0.111 2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.549 -1.969 1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.321 -0.727 0.792 1.00 0.00 H new ATOM 8 N PHE A 2 -10.517 -0.464 -0.269 1.00 0.00 N ATOM 9 CA PHE A 2 -9.652 -0.653 -1.410 1.00 0.00 C ATOM 10 C PHE A 2 -8.246 -1.023 -0.975 1.00 0.00 C ATOM 11 O PHE A 2 -7.615 -0.322 -0.161 1.00 0.00 O ATOM 12 CB PHE A 2 -9.634 0.595 -2.294 1.00 0.00 C ATOM 13 CG PHE A 2 -8.894 0.426 -3.598 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.512 -0.177 -4.681 1.00 0.00 C ATOM 15 CD2 PHE A 2 -7.585 0.866 -3.740 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.843 -0.338 -5.880 1.00 0.00 C ATOM 17 CE2 PHE A 2 -6.911 0.706 -4.935 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.542 0.104 -6.006 1.00 0.00 C ATOM 0 H PHE A 2 -10.361 0.400 0.250 1.00 0.00 H new ATOM 0 HA PHE A 2 -10.051 -1.480 -1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.662 0.888 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.180 1.414 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.530 -0.526 -4.588 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.088 1.339 -2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.338 -0.809 -6.717 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.892 1.051 -5.032 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.017 -0.021 -6.942 1.00 0.00 H new ATOM 28 N CYS A 3 -7.777 -2.106 -1.495 1.00 0.00 N ATOM 29 CA CYS A 3 -6.450 -2.589 -1.217 1.00 0.00 C ATOM 30 C CYS A 3 -5.563 -2.424 -2.429 1.00 0.00 C ATOM 31 O CYS A 3 -6.006 -2.603 -3.571 1.00 0.00 O ATOM 32 CB CYS A 3 -6.472 -4.050 -0.767 1.00 0.00 C ATOM 33 SG CYS A 3 -7.389 -4.361 0.786 1.00 0.00 S ATOM 0 H CYS A 3 -8.306 -2.696 -2.137 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.043 -1.994 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.914 -4.653 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.445 -4.392 -0.641 1.00 0.00 H new ATOM 38 N ARG A 4 -4.342 -2.045 -2.178 1.00 0.00 N ATOM 39 CA ARG A 4 -3.331 -1.877 -3.187 1.00 0.00 C ATOM 40 C ARG A 4 -1.995 -2.232 -2.566 1.00 0.00 C ATOM 41 O ARG A 4 -1.785 -1.998 -1.372 1.00 0.00 O ATOM 42 CB ARG A 4 -3.294 -0.415 -3.693 1.00 0.00 C ATOM 43 CG ARG A 4 -3.103 0.619 -2.586 1.00 0.00 C ATOM 44 CD ARG A 4 -2.880 2.023 -3.128 1.00 0.00 C ATOM 45 NE ARG A 4 -3.963 2.488 -4.000 1.00 0.00 N ATOM 46 CZ ARG A 4 -4.776 3.526 -3.738 1.00 0.00 C ATOM 47 NH1 ARG A 4 -4.762 4.114 -2.545 1.00 0.00 N ATOM 48 NH2 ARG A 4 -5.624 3.947 -4.661 1.00 0.00 N ATOM 0 H ARG A 4 -4.011 -1.837 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.551 -2.521 -4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.485 -0.312 -4.416 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.223 -0.200 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.980 0.619 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.251 0.332 -1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.774 2.715 -2.292 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.942 2.046 -3.682 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.111 1.984 -4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.130 3.778 -1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.383 4.901 -2.357 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.660 3.484 -5.569 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.242 4.734 -4.465 1.00 0.00 H new ATOM 62 N CYS A 5 -1.120 -2.814 -3.312 1.00 0.00 N ATOM 63 CA CYS A 5 0.181 -3.082 -2.790 1.00 0.00 C ATOM 64 C CYS A 5 1.173 -2.172 -3.440 1.00 0.00 C ATOM 65 O CYS A 5 1.061 -1.851 -4.626 1.00 0.00 O ATOM 66 CB CYS A 5 0.586 -4.531 -2.912 1.00 0.00 C ATOM 67 SG CYS A 5 -0.502 -5.711 -2.021 1.00 0.00 S ATOM 0 H CYS A 5 -1.276 -3.112 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 5 0.156 -2.883 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.604 -4.801 -3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.603 -4.642 -2.537 1.00 0.00 H new ATOM 72 N LEU A 6 2.119 -1.750 -2.680 1.00 0.00 N ATOM 73 CA LEU A 6 3.065 -0.775 -3.127 1.00 0.00 C ATOM 74 C LEU A 6 4.474 -1.190 -2.759 1.00 0.00 C ATOM 75 O LEU A 6 4.700 -1.784 -1.710 1.00 0.00 O ATOM 76 CB LEU A 6 2.725 0.570 -2.477 1.00 0.00 C ATOM 77 CG LEU A 6 3.563 1.765 -2.904 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.384 2.026 -4.385 1.00 0.00 C ATOM 79 CD2 LEU A 6 3.193 2.992 -2.090 1.00 0.00 C ATOM 0 H LEU A 6 2.265 -2.070 -1.723 1.00 0.00 H new ATOM 0 HA LEU A 6 3.013 -0.689 -4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.679 0.795 -2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.816 0.459 -1.397 1.00 0.00 H new ATOM 0 HG LEU A 6 4.614 1.541 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.989 2.884 -4.679 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.700 1.149 -4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.334 2.233 -4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.802 3.838 -2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.139 3.226 -2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.371 2.795 -1.033 1.00 0.00 H new ATOM 91 N CYS A 7 5.399 -0.908 -3.623 1.00 0.00 N ATOM 92 CA CYS A 7 6.782 -1.170 -3.369 1.00 0.00 C ATOM 93 C CYS A 7 7.577 0.101 -3.525 1.00 0.00 C ATOM 94 O CYS A 7 7.437 0.825 -4.538 1.00 0.00 O ATOM 95 CB CYS A 7 7.330 -2.259 -4.296 1.00 0.00 C ATOM 96 SG CYS A 7 6.526 -3.889 -4.138 1.00 0.00 S ATOM 0 H CYS A 7 5.214 -0.486 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 7 6.876 -1.534 -2.346 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.230 -1.920 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.396 -2.377 -4.102 1.00 0.00 H new ATOM 101 N ARG A 8 8.361 0.410 -2.524 1.00 0.00 N ATOM 102 CA ARG A 8 9.212 1.571 -2.533 1.00 0.00 C ATOM 103 C ARG A 8 10.590 1.202 -2.041 1.00 0.00 C ATOM 104 O ARG A 8 10.752 0.800 -0.877 1.00 0.00 O ATOM 105 CB ARG A 8 8.647 2.681 -1.644 1.00 0.00 C ATOM 106 CG ARG A 8 7.318 3.246 -2.088 1.00 0.00 C ATOM 107 CD ARG A 8 6.822 4.278 -1.103 1.00 0.00 C ATOM 108 NE ARG A 8 6.645 3.708 0.236 1.00 0.00 N ATOM 109 CZ ARG A 8 6.555 4.417 1.371 1.00 0.00 C ATOM 110 NH1 ARG A 8 6.621 5.742 1.337 1.00 0.00 N ATOM 111 NH2 ARG A 8 6.403 3.792 2.532 1.00 0.00 N ATOM 0 H ARG A 8 8.427 -0.144 -1.670 1.00 0.00 H new ATOM 0 HA ARG A 8 9.265 1.937 -3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.539 2.294 -0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.372 3.493 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.420 3.697 -3.075 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.587 2.442 -2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.530 5.106 -1.056 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.874 4.688 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 8 6.586 2.692 0.310 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.740 6.224 0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.552 6.278 2.202 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.355 2.774 2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.334 4.330 3.396 1.00 0.00 H new ATOM 125 N ARG A 9 11.547 1.261 -2.939 1.00 0.00 N ATOM 126 CA ARG A 9 12.970 1.081 -2.657 1.00 0.00 C ATOM 127 C ARG A 9 13.260 -0.302 -2.043 1.00 0.00 C ATOM 128 O ARG A 9 14.123 -0.454 -1.167 1.00 0.00 O ATOM 129 CB ARG A 9 13.463 2.233 -1.754 1.00 0.00 C ATOM 130 CG ARG A 9 14.967 2.464 -1.747 1.00 0.00 C ATOM 131 CD ARG A 9 15.480 2.756 -3.150 1.00 0.00 C ATOM 132 NE ARG A 9 14.779 3.884 -3.788 1.00 0.00 N ATOM 133 CZ ARG A 9 14.526 3.975 -5.111 1.00 0.00 C ATOM 134 NH1 ARG A 9 14.810 2.954 -5.914 1.00 0.00 N ATOM 135 NH2 ARG A 9 13.962 5.075 -5.609 1.00 0.00 N ATOM 0 H ARG A 9 11.358 1.442 -3.925 1.00 0.00 H new ATOM 0 HA ARG A 9 13.523 1.115 -3.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.973 3.154 -2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.139 2.034 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.208 3.298 -1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.472 1.585 -1.347 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.547 2.976 -3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.364 1.865 -3.768 1.00 0.00 H new ATOM 0 HE ARG A 9 14.464 4.648 -3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.219 2.102 -5.530 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.619 3.023 -6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.721 5.849 -4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.771 5.143 -6.609 1.00 0.00 H new ATOM 149 N GLY A 10 12.520 -1.293 -2.488 1.00 0.00 N ATOM 150 CA GLY A 10 12.731 -2.649 -2.015 1.00 0.00 C ATOM 151 C GLY A 10 11.807 -3.031 -0.869 1.00 0.00 C ATOM 152 O GLY A 10 11.808 -4.186 -0.411 1.00 0.00 O ATOM 0 H GLY A 10 11.771 -1.190 -3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.581 -3.343 -2.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.766 -2.758 -1.691 1.00 0.00 H new ATOM 156 N ASP A 11 11.049 -2.083 -0.381 1.00 0.00 N ATOM 157 CA ASP A 11 10.103 -2.343 0.696 1.00 0.00 C ATOM 158 C ASP A 11 8.707 -2.420 0.135 1.00 0.00 C ATOM 159 O ASP A 11 8.145 -1.406 -0.310 1.00 0.00 O ATOM 160 CB ASP A 11 10.186 -1.258 1.781 1.00 0.00 C ATOM 161 CG ASP A 11 9.190 -1.456 2.919 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.347 -2.410 3.715 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.264 -0.644 3.068 1.00 0.00 O ATOM 0 H ASP A 11 11.062 -1.117 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 11 10.358 -3.296 1.160 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.196 -1.243 2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.013 -0.284 1.323 1.00 0.00 H new ATOM 168 N CYS A 12 8.170 -3.604 0.082 1.00 0.00 N ATOM 169 CA CYS A 12 6.832 -3.780 -0.391 1.00 0.00 C ATOM 170 C CYS A 12 5.892 -3.889 0.765 1.00 0.00 C ATOM 171 O CYS A 12 6.132 -4.627 1.727 1.00 0.00 O ATOM 172 CB CYS A 12 6.697 -4.976 -1.310 1.00 0.00 C ATOM 173 SG CYS A 12 7.716 -4.896 -2.831 1.00 0.00 S ATOM 0 H CYS A 12 8.642 -4.464 0.362 1.00 0.00 H new ATOM 0 HA CYS A 12 6.574 -2.901 -0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.967 -5.875 -0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.650 -5.080 -1.596 1.00 0.00 H new ATOM 178 N ARG A 13 4.847 -3.171 0.676 1.00 0.00 N ATOM 179 CA ARG A 13 3.858 -3.086 1.707 1.00 0.00 C ATOM 180 C ARG A 13 2.497 -3.048 1.051 1.00 0.00 C ATOM 181 O ARG A 13 2.341 -2.466 -0.020 1.00 0.00 O ATOM 182 CB ARG A 13 4.081 -1.795 2.523 1.00 0.00 C ATOM 183 CG ARG A 13 3.129 -1.594 3.699 1.00 0.00 C ATOM 184 CD ARG A 13 3.315 -2.665 4.751 1.00 0.00 C ATOM 185 NE ARG A 13 2.376 -2.514 5.865 1.00 0.00 N ATOM 186 CZ ARG A 13 2.390 -3.255 6.977 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.328 -4.184 7.150 1.00 0.00 N ATOM 188 NH2 ARG A 13 1.476 -3.059 7.923 1.00 0.00 N ATOM 0 H ARG A 13 4.634 -2.599 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 13 3.928 -3.944 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.104 -1.796 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.989 -0.941 1.852 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.299 -0.613 4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.099 -1.608 3.342 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.182 -3.646 4.296 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.336 -2.626 5.131 1.00 0.00 H new ATOM 0 HE ARG A 13 1.660 -1.792 5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.038 -4.331 6.433 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.336 -4.748 8.000 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.761 -2.341 7.801 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.489 -3.626 8.771 1.00 0.00 H new ATOM 202 N CYS A 14 1.542 -3.690 1.635 1.00 0.00 N ATOM 203 CA CYS A 14 0.218 -3.619 1.122 1.00 0.00 C ATOM 204 C CYS A 14 -0.607 -2.722 1.980 1.00 0.00 C ATOM 205 O CYS A 14 -0.536 -2.776 3.214 1.00 0.00 O ATOM 206 CB CYS A 14 -0.424 -4.977 0.939 1.00 0.00 C ATOM 207 SG CYS A 14 0.451 -6.060 -0.252 1.00 0.00 S ATOM 0 H CYS A 14 1.654 -4.269 2.467 1.00 0.00 H new ATOM 0 HA CYS A 14 0.275 -3.194 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.470 -5.479 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.452 -4.839 0.602 1.00 0.00 H new ATOM 212 N ILE A 15 -1.350 -1.890 1.339 1.00 0.00 N ATOM 213 CA ILE A 15 -2.133 -0.892 2.001 1.00 0.00 C ATOM 214 C ILE A 15 -3.603 -1.063 1.651 1.00 0.00 C ATOM 215 O ILE A 15 -3.982 -1.042 0.473 1.00 0.00 O ATOM 216 CB ILE A 15 -1.695 0.581 1.617 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.232 0.920 2.009 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.631 1.607 2.223 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.836 0.360 1.089 1.00 0.00 C ATOM 0 H ILE A 15 -1.436 -1.879 0.323 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.970 -1.029 3.070 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.754 0.623 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.125 2.004 2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.049 0.549 3.018 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.305 2.608 1.942 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.643 1.439 1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.620 1.513 3.309 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.820 0.655 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.767 -0.728 1.071 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.689 0.750 0.082 1.00 0.00 H new ATOM 231 N CYS A 16 -4.413 -1.261 2.648 1.00 0.00 N ATOM 232 CA CYS A 16 -5.838 -1.272 2.471 1.00 0.00 C ATOM 233 C CYS A 16 -6.392 -0.059 3.136 1.00 0.00 C ATOM 234 O CYS A 16 -5.933 0.338 4.216 1.00 0.00 O ATOM 235 CB CYS A 16 -6.497 -2.522 3.034 1.00 0.00 C ATOM 236 SG CYS A 16 -5.987 -4.085 2.243 1.00 0.00 S ATOM 0 H CYS A 16 -4.106 -1.420 3.608 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.051 -1.272 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.276 -2.583 4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.578 -2.419 2.938 1.00 0.00 H new ATOM 241 N THR A 17 -7.298 0.579 2.493 1.00 0.00 N ATOM 242 CA THR A 17 -7.906 1.763 3.021 1.00 0.00 C ATOM 243 C THR A 17 -9.302 1.902 2.436 1.00 0.00 C ATOM 244 O THR A 17 -9.484 1.867 1.214 1.00 0.00 O ATOM 245 CB THR A 17 -7.085 3.024 2.673 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.685 2.808 2.978 1.00 0.00 O ATOM 247 CG2 THR A 17 -7.563 4.212 3.479 1.00 0.00 C ATOM 0 H THR A 17 -7.648 0.300 1.577 1.00 0.00 H new ATOM 0 HA THR A 17 -7.948 1.673 4.106 1.00 0.00 H new ATOM 0 HB THR A 17 -7.215 3.222 1.609 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.173 3.613 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.972 5.090 3.219 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.613 4.403 3.258 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.449 4.000 4.542 1.00 0.00 H new ATOM 255 N ARG A 18 -10.252 2.012 3.327 1.00 0.00 N ATOM 256 CA ARG A 18 -11.671 2.174 3.058 1.00 0.00 C ATOM 257 C ARG A 18 -12.175 1.226 1.951 1.00 0.00 C ATOM 258 O ARG A 18 -12.752 1.657 0.950 1.00 0.00 O ATOM 259 CB ARG A 18 -12.005 3.642 2.775 1.00 0.00 C ATOM 260 CG ARG A 18 -13.476 3.968 2.882 1.00 0.00 C ATOM 261 CD ARG A 18 -13.743 5.440 2.621 1.00 0.00 C ATOM 262 NE ARG A 18 -15.135 5.806 2.909 1.00 0.00 N ATOM 263 CZ ARG A 18 -15.573 7.054 3.144 1.00 0.00 C ATOM 264 NH1 ARG A 18 -14.759 8.088 3.005 1.00 0.00 N ATOM 265 NH2 ARG A 18 -16.838 7.263 3.491 1.00 0.00 N ATOM 0 H ARG A 18 -10.050 1.990 4.327 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.212 1.883 3.958 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.452 4.271 3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.659 3.896 1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.036 3.364 2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.837 3.703 3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.075 6.044 3.235 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.515 5.671 1.580 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.824 5.054 2.933 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.792 7.940 2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.099 9.033 3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.479 6.475 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.168 8.212 3.669 1.00 0.00 H new TER 279 ARG A 18