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= -0.157 (180deg=-0.157) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.638 0.173 2.109 1.00 0.00 N ATOM 2 CA GLY A 1 -11.996 -1.196 1.777 1.00 0.00 C ATOM 3 C GLY A 1 -11.321 -1.702 0.506 1.00 0.00 C ATOM 4 O GLY A 1 -11.725 -2.730 -0.062 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.128 0.458 2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.726 -1.847 2.608 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.077 -1.263 1.658 1.00 0.00 H new ATOM 8 N PHE A 2 -10.317 -0.984 0.052 1.00 0.00 N ATOM 9 CA PHE A 2 -9.587 -1.344 -1.135 1.00 0.00 C ATOM 10 C PHE A 2 -8.123 -1.486 -0.787 1.00 0.00 C ATOM 11 O PHE A 2 -7.570 -0.665 -0.058 1.00 0.00 O ATOM 12 CB PHE A 2 -9.790 -0.283 -2.223 1.00 0.00 C ATOM 13 CG PHE A 2 -9.075 -0.557 -3.523 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.472 -1.600 -4.344 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.018 0.240 -3.928 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.830 -1.841 -5.537 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.373 -0.001 -5.122 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.779 -1.041 -5.926 1.00 0.00 C ATOM 0 H PHE A 2 -9.986 -0.130 0.501 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.955 -2.294 -1.522 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.857 -0.191 -2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.455 0.680 -1.837 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.295 -2.231 -4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.696 1.059 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.150 -2.657 -6.168 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.549 0.627 -5.427 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.274 -1.230 -6.862 1.00 0.00 H new ATOM 28 N CYS A 3 -7.515 -2.516 -1.260 1.00 0.00 N ATOM 29 CA CYS A 3 -6.126 -2.734 -0.984 1.00 0.00 C ATOM 30 C CYS A 3 -5.258 -2.394 -2.181 1.00 0.00 C ATOM 31 O CYS A 3 -5.657 -2.588 -3.334 1.00 0.00 O ATOM 32 CB CYS A 3 -5.888 -4.163 -0.484 1.00 0.00 C ATOM 33 SG CYS A 3 -6.814 -4.578 1.050 1.00 0.00 S ATOM 0 H CYS A 3 -7.954 -3.228 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.831 -2.055 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.171 -4.864 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.822 -4.301 -0.302 1.00 0.00 H new ATOM 38 N ARG A 4 -4.120 -1.816 -1.903 1.00 0.00 N ATOM 39 CA ARG A 4 -3.135 -1.457 -2.895 1.00 0.00 C ATOM 40 C ARG A 4 -1.809 -1.928 -2.397 1.00 0.00 C ATOM 41 O ARG A 4 -1.472 -1.688 -1.233 1.00 0.00 O ATOM 42 CB ARG A 4 -3.033 0.061 -3.047 1.00 0.00 C ATOM 43 CG ARG A 4 -4.281 0.767 -3.494 1.00 0.00 C ATOM 44 CD ARG A 4 -4.051 2.261 -3.499 1.00 0.00 C ATOM 45 NE ARG A 4 -5.235 3.004 -3.919 1.00 0.00 N ATOM 46 CZ ARG A 4 -5.593 4.198 -3.441 1.00 0.00 C ATOM 47 NH1 ARG A 4 -4.895 4.761 -2.456 1.00 0.00 N ATOM 48 NH2 ARG A 4 -6.667 4.811 -3.932 1.00 0.00 N ATOM 0 H ARG A 4 -3.842 -1.574 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.417 -1.901 -3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.726 0.481 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.240 0.281 -3.761 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.563 0.430 -4.492 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.108 0.519 -2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.758 2.584 -2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.222 2.496 -4.166 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.832 2.580 -4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.085 4.280 -2.065 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.171 5.673 -2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.214 4.369 -4.671 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.944 5.723 -3.569 1.00 0.00 H new ATOM 62 N CYS A 5 -1.067 -2.594 -3.197 1.00 0.00 N ATOM 63 CA CYS A 5 0.235 -2.953 -2.774 1.00 0.00 C ATOM 64 C CYS A 5 1.228 -2.021 -3.379 1.00 0.00 C ATOM 65 O CYS A 5 1.210 -1.759 -4.589 1.00 0.00 O ATOM 66 CB CYS A 5 0.595 -4.382 -3.074 1.00 0.00 C ATOM 67 SG CYS A 5 -0.532 -5.631 -2.356 1.00 0.00 S ATOM 0 H CYS A 5 -1.330 -2.899 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 5 0.252 -2.868 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.619 -4.515 -4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.604 -4.571 -2.707 1.00 0.00 H new ATOM 72 N LEU A 6 2.077 -1.534 -2.566 1.00 0.00 N ATOM 73 CA LEU A 6 3.043 -0.545 -2.965 1.00 0.00 C ATOM 74 C LEU A 6 4.427 -1.019 -2.623 1.00 0.00 C ATOM 75 O LEU A 6 4.619 -1.756 -1.649 1.00 0.00 O ATOM 76 CB LEU A 6 2.762 0.790 -2.262 1.00 0.00 C ATOM 77 CG LEU A 6 1.398 1.434 -2.533 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.239 2.691 -1.705 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.231 1.760 -4.016 1.00 0.00 C ATOM 0 H LEU A 6 2.137 -1.803 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 6 2.968 -0.396 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.859 0.636 -1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.537 1.498 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 6 0.624 0.720 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.266 3.139 -1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.311 2.441 -0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.025 3.400 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.255 2.216 -4.181 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.012 2.454 -4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.307 0.843 -4.601 1.00 0.00 H new ATOM 91 N CYS A 7 5.372 -0.629 -3.414 1.00 0.00 N ATOM 92 CA CYS A 7 6.741 -0.972 -3.182 1.00 0.00 C ATOM 93 C CYS A 7 7.580 0.285 -3.189 1.00 0.00 C ATOM 94 O CYS A 7 7.556 1.054 -4.150 1.00 0.00 O ATOM 95 CB CYS A 7 7.248 -1.975 -4.221 1.00 0.00 C ATOM 96 SG CYS A 7 6.360 -3.575 -4.239 1.00 0.00 S ATOM 0 H CYS A 7 5.217 -0.059 -4.246 1.00 0.00 H new ATOM 0 HA CYS A 7 6.823 -1.452 -2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.172 -1.522 -5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.306 -2.164 -4.037 1.00 0.00 H new ATOM 101 N ARG A 8 8.271 0.521 -2.110 1.00 0.00 N ATOM 102 CA ARG A 8 9.090 1.688 -1.976 1.00 0.00 C ATOM 103 C ARG A 8 10.534 1.284 -1.739 1.00 0.00 C ATOM 104 O ARG A 8 10.887 0.819 -0.648 1.00 0.00 O ATOM 105 CB ARG A 8 8.573 2.581 -0.834 1.00 0.00 C ATOM 106 CG ARG A 8 7.141 3.066 -1.047 1.00 0.00 C ATOM 107 CD ARG A 8 6.635 3.929 0.096 1.00 0.00 C ATOM 108 NE ARG A 8 7.404 5.168 0.271 1.00 0.00 N ATOM 109 CZ ARG A 8 6.928 6.311 0.799 1.00 0.00 C ATOM 110 NH1 ARG A 8 5.642 6.423 1.144 1.00 0.00 N ATOM 111 NH2 ARG A 8 7.742 7.349 0.962 1.00 0.00 N ATOM 0 H ARG A 8 8.281 -0.094 -1.296 1.00 0.00 H new ATOM 0 HA ARG A 8 9.040 2.263 -2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.626 2.027 0.103 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.230 3.445 -0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.089 3.634 -1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.484 2.204 -1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.589 4.180 -0.083 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.671 3.353 1.021 1.00 0.00 H new ATOM 0 HE ARG A 8 8.378 5.162 -0.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.007 5.636 1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.295 7.295 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.722 7.277 0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.387 8.218 1.362 1.00 0.00 H new ATOM 125 N ARG A 9 11.333 1.357 -2.803 1.00 0.00 N ATOM 126 CA ARG A 9 12.781 1.118 -2.761 1.00 0.00 C ATOM 127 C ARG A 9 13.097 -0.367 -2.428 1.00 0.00 C ATOM 128 O ARG A 9 14.186 -0.722 -1.984 1.00 0.00 O ATOM 129 CB ARG A 9 13.453 2.131 -1.781 1.00 0.00 C ATOM 130 CG ARG A 9 14.979 2.121 -1.741 1.00 0.00 C ATOM 131 CD ARG A 9 15.565 2.324 -3.120 1.00 0.00 C ATOM 132 NE ARG A 9 15.133 3.584 -3.742 1.00 0.00 N ATOM 133 CZ ARG A 9 15.108 3.811 -5.065 1.00 0.00 C ATOM 134 NH1 ARG A 9 15.426 2.838 -5.913 1.00 0.00 N ATOM 135 NH2 ARG A 9 14.762 5.003 -5.528 1.00 0.00 N ATOM 0 H ARG A 9 10.990 1.588 -3.735 1.00 0.00 H new ATOM 0 HA ARG A 9 13.209 1.293 -3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.124 3.135 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.083 1.931 -0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.333 2.907 -1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.328 1.173 -1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.653 2.311 -3.053 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.275 1.490 -3.759 1.00 0.00 H new ATOM 0 HE ARG A 9 14.831 4.338 -3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.689 1.918 -5.559 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.407 3.011 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.514 5.750 -4.879 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.744 5.174 -6.533 1.00 0.00 H new ATOM 149 N GLY A 10 12.144 -1.221 -2.688 1.00 0.00 N ATOM 150 CA GLY A 10 12.309 -2.623 -2.418 1.00 0.00 C ATOM 151 C GLY A 10 11.421 -3.083 -1.301 1.00 0.00 C ATOM 152 O GLY A 10 11.226 -4.280 -1.103 1.00 0.00 O ATOM 0 H GLY A 10 11.241 -0.968 -3.089 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.086 -3.195 -3.319 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.349 -2.824 -2.162 1.00 0.00 H new ATOM 156 N ASP A 11 10.891 -2.138 -0.552 1.00 0.00 N ATOM 157 CA ASP A 11 9.974 -2.454 0.534 1.00 0.00 C ATOM 158 C ASP A 11 8.566 -2.558 -0.001 1.00 0.00 C ATOM 159 O ASP A 11 7.942 -1.547 -0.326 1.00 0.00 O ATOM 160 CB ASP A 11 10.043 -1.389 1.647 1.00 0.00 C ATOM 161 CG ASP A 11 8.965 -1.559 2.715 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.082 -2.474 3.567 1.00 0.00 O ATOM 163 OD2 ASP A 11 7.992 -0.754 2.737 1.00 0.00 O ATOM 0 H ASP A 11 11.077 -1.142 -0.672 1.00 0.00 H new ATOM 0 HA ASP A 11 10.268 -3.411 0.966 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.024 -1.432 2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.948 -0.400 1.200 1.00 0.00 H new ATOM 168 N CYS A 12 8.090 -3.748 -0.158 1.00 0.00 N ATOM 169 CA CYS A 12 6.737 -3.940 -0.603 1.00 0.00 C ATOM 170 C CYS A 12 5.844 -4.163 0.569 1.00 0.00 C ATOM 171 O CYS A 12 6.174 -4.914 1.502 1.00 0.00 O ATOM 172 CB CYS A 12 6.597 -5.062 -1.608 1.00 0.00 C ATOM 173 SG CYS A 12 7.546 -4.812 -3.146 1.00 0.00 S ATOM 0 H CYS A 12 8.613 -4.607 0.013 1.00 0.00 H new ATOM 0 HA CYS A 12 6.437 -3.030 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.919 -5.994 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.543 -5.180 -1.860 1.00 0.00 H new ATOM 178 N ARG A 13 4.751 -3.496 0.540 1.00 0.00 N ATOM 179 CA ARG A 13 3.794 -3.528 1.598 1.00 0.00 C ATOM 180 C ARG A 13 2.418 -3.316 1.007 1.00 0.00 C ATOM 181 O ARG A 13 2.266 -2.558 0.046 1.00 0.00 O ATOM 182 CB ARG A 13 4.127 -2.411 2.589 1.00 0.00 C ATOM 183 CG ARG A 13 3.258 -2.375 3.818 1.00 0.00 C ATOM 184 CD ARG A 13 3.703 -1.292 4.760 1.00 0.00 C ATOM 185 NE ARG A 13 2.893 -1.254 5.976 1.00 0.00 N ATOM 186 CZ ARG A 13 3.233 -0.601 7.091 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.397 0.057 7.156 1.00 0.00 N ATOM 188 NH2 ARG A 13 2.407 -0.602 8.132 1.00 0.00 N ATOM 0 H ARG A 13 4.483 -2.894 -0.239 1.00 0.00 H new ATOM 0 HA ARG A 13 3.817 -4.486 2.118 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.166 -2.518 2.900 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.045 -1.453 2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.220 -2.207 3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.296 -3.340 4.323 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.748 -1.450 5.026 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.645 -0.327 4.256 1.00 0.00 H new ATOM 0 HE ARG A 13 2.008 -1.761 5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.026 0.061 6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.655 0.555 8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.518 -1.100 8.077 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.662 -0.105 8.986 1.00 0.00 H new ATOM 202 N CYS A 14 1.429 -3.982 1.528 1.00 0.00 N ATOM 203 CA CYS A 14 0.103 -3.774 1.031 1.00 0.00 C ATOM 204 C CYS A 14 -0.695 -2.976 2.006 1.00 0.00 C ATOM 205 O CYS A 14 -0.754 -3.288 3.188 1.00 0.00 O ATOM 206 CB CYS A 14 -0.600 -5.060 0.644 1.00 0.00 C ATOM 207 SG CYS A 14 0.319 -6.090 -0.563 1.00 0.00 S ATOM 0 H CYS A 14 1.513 -4.662 2.284 1.00 0.00 H new ATOM 0 HA CYS A 14 0.193 -3.205 0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.778 -5.648 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.576 -4.815 0.226 1.00 0.00 H new ATOM 212 N ILE A 15 -1.279 -1.951 1.509 1.00 0.00 N ATOM 213 CA ILE A 15 -2.031 -1.005 2.320 1.00 0.00 C ATOM 214 C ILE A 15 -3.495 -1.061 1.931 1.00 0.00 C ATOM 215 O ILE A 15 -3.813 -1.141 0.750 1.00 0.00 O ATOM 216 CB ILE A 15 -1.490 0.451 2.120 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.002 0.546 2.513 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.314 1.480 2.898 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.285 0.208 3.967 1.00 0.00 C ATOM 0 H ILE A 15 -1.262 -1.722 0.515 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.915 -1.276 3.370 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.587 0.684 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.573 -0.126 1.876 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.351 1.557 2.311 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.904 2.476 2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.349 1.451 2.556 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.277 1.246 3.962 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.354 0.300 4.158 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.260 0.895 4.615 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.034 -0.814 4.173 1.00 0.00 H new ATOM 231 N CYS A 16 -4.377 -1.047 2.897 1.00 0.00 N ATOM 232 CA CYS A 16 -5.781 -1.075 2.595 1.00 0.00 C ATOM 233 C CYS A 16 -6.458 0.171 3.119 1.00 0.00 C ATOM 234 O CYS A 16 -6.258 0.577 4.273 1.00 0.00 O ATOM 235 CB CYS A 16 -6.449 -2.338 3.120 1.00 0.00 C ATOM 236 SG CYS A 16 -5.645 -3.901 2.576 1.00 0.00 S ATOM 0 H CYS A 16 -4.149 -1.017 3.891 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.890 -1.092 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.455 -2.306 4.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.490 -2.346 2.796 1.00 0.00 H new ATOM 241 N THR A 17 -7.225 0.772 2.273 1.00 0.00 N ATOM 242 CA THR A 17 -7.912 1.995 2.558 1.00 0.00 C ATOM 243 C THR A 17 -9.196 2.060 1.748 1.00 0.00 C ATOM 244 O THR A 17 -9.227 1.668 0.573 1.00 0.00 O ATOM 245 CB THR A 17 -7.008 3.235 2.288 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.719 4.470 2.511 1.00 0.00 O ATOM 247 CG2 THR A 17 -6.401 3.217 0.885 1.00 0.00 C ATOM 0 H THR A 17 -7.399 0.417 1.333 1.00 0.00 H new ATOM 0 HA THR A 17 -8.164 2.013 3.618 1.00 0.00 H new ATOM 0 HB THR A 17 -6.188 3.176 3.004 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.123 5.227 2.334 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.780 4.102 0.746 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.790 2.322 0.764 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.200 3.214 0.143 1.00 0.00 H new ATOM 255 N ARG A 18 -10.249 2.506 2.405 1.00 0.00 N ATOM 256 CA ARG A 18 -11.607 2.592 1.855 1.00 0.00 C ATOM 257 C ARG A 18 -12.076 1.190 1.389 1.00 0.00 C ATOM 258 O ARG A 18 -12.769 1.038 0.374 1.00 0.00 O ATOM 259 CB ARG A 18 -11.683 3.595 0.690 1.00 0.00 C ATOM 260 CG ARG A 18 -13.103 3.981 0.324 1.00 0.00 C ATOM 261 CD ARG A 18 -13.171 4.653 -1.024 1.00 0.00 C ATOM 262 NE ARG A 18 -12.786 3.740 -2.107 1.00 0.00 N ATOM 263 CZ ARG A 18 -12.493 4.110 -3.350 1.00 0.00 C ATOM 264 NH1 ARG A 18 -12.563 5.390 -3.690 1.00 0.00 N ATOM 265 NH2 ARG A 18 -12.150 3.193 -4.253 1.00 0.00 N ATOM 0 H ARG A 18 -10.191 2.832 3.370 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.269 2.951 2.643 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.127 4.494 0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.194 3.164 -0.184 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.732 3.091 0.318 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.505 4.650 1.084 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.183 5.017 -1.198 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.514 5.523 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.740 2.745 -1.889 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.841 6.087 -2.999 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.339 5.678 -4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.112 2.208 -3.991 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.925 3.476 -5.207 1.00 0.00 H new TER 279 ARG A 18