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= -0.0925 (180deg=-0.0925) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0578 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.731 -0.964 2.326 1.00 0.00 N ATOM 2 CA GLY A 1 -11.728 -2.351 1.904 1.00 0.00 C ATOM 3 C GLY A 1 -10.931 -2.591 0.632 1.00 0.00 C ATOM 4 O GLY A 1 -10.747 -3.740 0.211 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.291 -0.867 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.316 -2.966 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.756 -2.678 1.748 1.00 0.00 H new ATOM 8 N PHE A 2 -10.460 -1.532 0.013 1.00 0.00 N ATOM 9 CA PHE A 2 -9.701 -1.664 -1.196 1.00 0.00 C ATOM 10 C PHE A 2 -8.231 -1.482 -0.883 1.00 0.00 C ATOM 11 O PHE A 2 -7.820 -0.471 -0.275 1.00 0.00 O ATOM 12 CB PHE A 2 -10.172 -0.666 -2.249 1.00 0.00 C ATOM 13 CG PHE A 2 -9.579 -0.882 -3.614 1.00 0.00 C ATOM 14 CD1 PHE A 2 -10.054 -1.897 -4.428 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.561 -0.074 -4.086 1.00 0.00 C ATOM 16 CE1 PHE A 2 -9.525 -2.103 -5.685 1.00 0.00 C ATOM 17 CE2 PHE A 2 -8.026 -0.277 -5.342 1.00 0.00 C ATOM 18 CZ PHE A 2 -8.508 -1.294 -6.141 1.00 0.00 C ATOM 0 H PHE A 2 -10.593 -0.572 0.332 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.854 -2.661 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -11.258 -0.720 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.926 0.342 -1.914 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.849 -2.536 -4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -8.181 0.724 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.907 -2.897 -6.310 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.230 0.360 -5.700 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.088 -1.455 -7.123 1.00 0.00 H new ATOM 28 N CYS A 3 -7.458 -2.429 -1.275 1.00 0.00 N ATOM 29 CA CYS A 3 -6.054 -2.441 -0.986 1.00 0.00 C ATOM 30 C CYS A 3 -5.226 -2.106 -2.192 1.00 0.00 C ATOM 31 O CYS A 3 -5.470 -2.591 -3.292 1.00 0.00 O ATOM 32 CB CYS A 3 -5.626 -3.776 -0.402 1.00 0.00 C ATOM 33 SG CYS A 3 -6.450 -4.194 1.171 1.00 0.00 S ATOM 0 H CYS A 3 -7.779 -3.233 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.879 -1.664 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.832 -4.562 -1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.548 -3.763 -0.244 1.00 0.00 H new ATOM 38 N ARG A 4 -4.271 -1.265 -1.973 1.00 0.00 N ATOM 39 CA ARG A 4 -3.341 -0.845 -2.977 1.00 0.00 C ATOM 40 C ARG A 4 -1.957 -1.043 -2.421 1.00 0.00 C ATOM 41 O ARG A 4 -1.611 -0.489 -1.361 1.00 0.00 O ATOM 42 CB ARG A 4 -3.569 0.619 -3.342 1.00 0.00 C ATOM 43 CG ARG A 4 -4.917 0.893 -3.996 1.00 0.00 C ATOM 44 CD ARG A 4 -5.117 2.372 -4.251 1.00 0.00 C ATOM 45 NE ARG A 4 -4.066 2.917 -5.105 1.00 0.00 N ATOM 46 CZ ARG A 4 -3.257 3.933 -4.784 1.00 0.00 C ATOM 47 NH1 ARG A 4 -3.386 4.547 -3.605 1.00 0.00 N ATOM 48 NH2 ARG A 4 -2.314 4.322 -5.642 1.00 0.00 N ATOM 0 H ARG A 4 -4.108 -0.835 -1.062 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.473 -1.430 -3.887 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.485 1.225 -2.440 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.777 0.942 -4.018 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.984 0.348 -4.937 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.716 0.521 -3.355 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.088 2.533 -4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.129 2.907 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.938 2.488 -6.022 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.103 4.242 -2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.768 5.321 -3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.212 3.846 -6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.694 5.096 -5.402 1.00 0.00 H new ATOM 62 N CYS A 5 -1.189 -1.838 -3.068 1.00 0.00 N ATOM 63 CA CYS A 5 0.113 -2.147 -2.575 1.00 0.00 C ATOM 64 C CYS A 5 1.167 -1.272 -3.208 1.00 0.00 C ATOM 65 O CYS A 5 0.990 -0.777 -4.326 1.00 0.00 O ATOM 66 CB CYS A 5 0.432 -3.631 -2.736 1.00 0.00 C ATOM 67 SG CYS A 5 -0.784 -4.753 -1.940 1.00 0.00 S ATOM 0 H CYS A 5 -1.436 -2.293 -3.947 1.00 0.00 H new ATOM 0 HA CYS A 5 0.120 -1.931 -1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.485 -3.866 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.419 -3.827 -2.316 1.00 0.00 H new ATOM 72 N LEU A 6 2.231 -1.049 -2.484 1.00 0.00 N ATOM 73 CA LEU A 6 3.320 -0.236 -2.956 1.00 0.00 C ATOM 74 C LEU A 6 4.643 -0.901 -2.626 1.00 0.00 C ATOM 75 O LEU A 6 4.794 -1.503 -1.558 1.00 0.00 O ATOM 76 CB LEU A 6 3.261 1.159 -2.310 1.00 0.00 C ATOM 77 CG LEU A 6 4.382 2.142 -2.689 1.00 0.00 C ATOM 78 CD1 LEU A 6 4.350 2.471 -4.174 1.00 0.00 C ATOM 79 CD2 LEU A 6 4.286 3.405 -1.856 1.00 0.00 C ATOM 0 H LEU A 6 2.368 -1.427 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 6 3.234 -0.128 -4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.306 1.615 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.270 1.034 -1.227 1.00 0.00 H new ATOM 0 HG LEU A 6 5.337 1.660 -2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.154 3.168 -4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.481 1.556 -4.752 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.391 2.925 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.087 4.089 -2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.322 3.884 -2.030 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.380 3.152 -0.800 1.00 0.00 H new ATOM 91 N CYS A 7 5.572 -0.822 -3.537 1.00 0.00 N ATOM 92 CA CYS A 7 6.903 -1.312 -3.318 1.00 0.00 C ATOM 93 C CYS A 7 7.864 -0.166 -3.498 1.00 0.00 C ATOM 94 O CYS A 7 7.896 0.456 -4.563 1.00 0.00 O ATOM 95 CB CYS A 7 7.261 -2.447 -4.284 1.00 0.00 C ATOM 96 SG CYS A 7 6.162 -3.899 -4.214 1.00 0.00 S ATOM 0 H CYS A 7 5.425 -0.412 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 7 6.966 -1.717 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.253 -2.054 -5.301 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.280 -2.772 -4.076 1.00 0.00 H new ATOM 101 N ARG A 8 8.596 0.149 -2.472 1.00 0.00 N ATOM 102 CA ARG A 8 9.558 1.207 -2.533 1.00 0.00 C ATOM 103 C ARG A 8 10.848 0.740 -1.909 1.00 0.00 C ATOM 104 O ARG A 8 10.841 0.117 -0.836 1.00 0.00 O ATOM 105 CB ARG A 8 9.041 2.484 -1.845 1.00 0.00 C ATOM 106 CG ARG A 8 10.023 3.655 -1.902 1.00 0.00 C ATOM 107 CD ARG A 8 9.450 4.914 -1.269 1.00 0.00 C ATOM 108 NE ARG A 8 8.268 5.420 -1.991 1.00 0.00 N ATOM 109 CZ ARG A 8 7.668 6.605 -1.759 1.00 0.00 C ATOM 110 NH1 ARG A 8 8.128 7.419 -0.814 1.00 0.00 N ATOM 111 NH2 ARG A 8 6.614 6.968 -2.484 1.00 0.00 N ATOM 0 H ARG A 8 8.543 -0.321 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 8 9.734 1.461 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.104 2.784 -2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.818 2.259 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.945 3.380 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.284 3.858 -2.941 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.178 4.705 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.217 5.688 -1.247 1.00 0.00 H new ATOM 0 HE ARG A 8 7.874 4.828 -2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.940 7.149 -0.259 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.669 8.314 -0.644 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.260 6.350 -3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.159 7.864 -2.310 1.00 0.00 H new ATOM 125 N ARG A 9 11.941 0.971 -2.625 1.00 0.00 N ATOM 126 CA ARG A 9 13.302 0.658 -2.189 1.00 0.00 C ATOM 127 C ARG A 9 13.473 -0.868 -1.970 1.00 0.00 C ATOM 128 O ARG A 9 14.298 -1.331 -1.175 1.00 0.00 O ATOM 129 CB ARG A 9 13.647 1.476 -0.925 1.00 0.00 C ATOM 130 CG ARG A 9 15.123 1.562 -0.598 1.00 0.00 C ATOM 131 CD ARG A 9 15.351 2.437 0.613 1.00 0.00 C ATOM 132 NE ARG A 9 16.771 2.596 0.909 1.00 0.00 N ATOM 133 CZ ARG A 9 17.274 3.395 1.854 1.00 0.00 C ATOM 134 NH1 ARG A 9 16.465 4.115 2.632 1.00 0.00 N ATOM 135 NH2 ARG A 9 18.591 3.475 2.015 1.00 0.00 N ATOM 0 H ARG A 9 11.907 1.394 -3.553 1.00 0.00 H new ATOM 0 HA ARG A 9 14.007 0.942 -2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.259 2.487 -1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.127 1.036 -0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.518 0.563 -0.411 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.667 1.965 -1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.904 3.416 0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.847 2.002 1.476 1.00 0.00 H new ATOM 0 HE ARG A 9 17.431 2.055 0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.454 4.058 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.857 4.723 3.351 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.212 2.928 1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.981 4.083 2.735 1.00 0.00 H new ATOM 149 N GLY A 10 12.680 -1.632 -2.689 1.00 0.00 N ATOM 150 CA GLY A 10 12.728 -3.070 -2.618 1.00 0.00 C ATOM 151 C GLY A 10 11.899 -3.612 -1.482 1.00 0.00 C ATOM 152 O GLY A 10 12.063 -4.761 -1.081 1.00 0.00 O ATOM 0 H GLY A 10 11.983 -1.269 -3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.372 -3.491 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.762 -3.392 -2.496 1.00 0.00 H new ATOM 156 N ASP A 11 11.040 -2.787 -0.942 1.00 0.00 N ATOM 157 CA ASP A 11 10.180 -3.196 0.143 1.00 0.00 C ATOM 158 C ASP A 11 8.736 -3.026 -0.251 1.00 0.00 C ATOM 159 O ASP A 11 8.311 -1.923 -0.606 1.00 0.00 O ATOM 160 CB ASP A 11 10.481 -2.400 1.406 1.00 0.00 C ATOM 161 CG ASP A 11 9.577 -2.777 2.552 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.656 -3.920 3.032 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.812 -1.920 3.031 1.00 0.00 O ATOM 0 H ASP A 11 10.915 -1.819 -1.238 1.00 0.00 H new ATOM 0 HA ASP A 11 10.369 -4.249 0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.519 -2.563 1.697 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.373 -1.336 1.196 1.00 0.00 H new ATOM 168 N CYS A 12 8.007 -4.097 -0.224 1.00 0.00 N ATOM 169 CA CYS A 12 6.618 -4.079 -0.574 1.00 0.00 C ATOM 170 C CYS A 12 5.760 -4.102 0.649 1.00 0.00 C ATOM 171 O CYS A 12 6.026 -4.819 1.613 1.00 0.00 O ATOM 172 CB CYS A 12 6.263 -5.224 -1.488 1.00 0.00 C ATOM 173 SG CYS A 12 7.181 -5.233 -3.068 1.00 0.00 S ATOM 0 H CYS A 12 8.360 -5.016 0.043 1.00 0.00 H new ATOM 0 HA CYS A 12 6.429 -3.150 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.451 -6.162 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.195 -5.186 -1.701 1.00 0.00 H new ATOM 178 N ARG A 13 4.757 -3.306 0.613 1.00 0.00 N ATOM 179 CA ARG A 13 3.831 -3.151 1.701 1.00 0.00 C ATOM 180 C ARG A 13 2.485 -2.753 1.145 1.00 0.00 C ATOM 181 O ARG A 13 2.411 -2.120 0.084 1.00 0.00 O ATOM 182 CB ARG A 13 4.383 -2.110 2.685 1.00 0.00 C ATOM 183 CG ARG A 13 4.787 -0.798 2.028 1.00 0.00 C ATOM 184 CD ARG A 13 5.737 -0.036 2.912 1.00 0.00 C ATOM 185 NE ARG A 13 6.214 1.200 2.292 1.00 0.00 N ATOM 186 CZ ARG A 13 7.505 1.531 2.142 1.00 0.00 C ATOM 187 NH1 ARG A 13 8.469 0.643 2.365 1.00 0.00 N ATOM 188 NH2 ARG A 13 7.830 2.746 1.726 1.00 0.00 N ATOM 0 H ARG A 13 4.540 -2.721 -0.194 1.00 0.00 H new ATOM 0 HA ARG A 13 3.705 -4.087 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.629 -1.908 3.446 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.248 -2.531 3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.257 -0.997 1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.901 -0.195 1.832 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.240 0.202 3.853 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.590 -0.670 3.153 1.00 0.00 H new ATOM 0 HE ARG A 13 5.514 1.858 1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.231 -0.306 2.655 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.446 0.910 2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.099 3.427 1.521 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.811 3.000 1.611 1.00 0.00 H new ATOM 202 N CYS A 14 1.433 -3.136 1.800 1.00 0.00 N ATOM 203 CA CYS A 14 0.129 -2.830 1.291 1.00 0.00 C ATOM 204 C CYS A 14 -0.620 -1.873 2.181 1.00 0.00 C ATOM 205 O CYS A 14 -0.505 -1.917 3.405 1.00 0.00 O ATOM 206 CB CYS A 14 -0.688 -4.084 1.025 1.00 0.00 C ATOM 207 SG CYS A 14 0.076 -5.241 -0.164 1.00 0.00 S ATOM 0 H CYS A 14 1.448 -3.655 2.678 1.00 0.00 H new ATOM 0 HA CYS A 14 0.284 -2.330 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.849 -4.605 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.669 -3.792 0.650 1.00 0.00 H new ATOM 212 N ILE A 15 -1.361 -0.993 1.557 1.00 0.00 N ATOM 213 CA ILE A 15 -2.159 -0.004 2.255 1.00 0.00 C ATOM 214 C ILE A 15 -3.608 -0.214 1.829 1.00 0.00 C ATOM 215 O ILE A 15 -3.876 -0.436 0.644 1.00 0.00 O ATOM 216 CB ILE A 15 -1.721 1.482 1.924 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.254 1.799 2.337 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.660 2.488 2.584 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.838 1.164 1.482 1.00 0.00 C ATOM 0 H ILE A 15 -1.431 -0.938 0.541 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.022 -0.135 3.328 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.782 1.572 0.839 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.119 2.880 2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.111 1.478 3.369 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.337 3.500 2.341 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.675 2.333 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.639 2.350 3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.816 1.456 1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.743 0.079 1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.736 1.503 0.451 1.00 0.00 H new ATOM 231 N CYS A 16 -4.523 -0.189 2.756 1.00 0.00 N ATOM 232 CA CYS A 16 -5.908 -0.416 2.416 1.00 0.00 C ATOM 233 C CYS A 16 -6.783 0.733 2.871 1.00 0.00 C ATOM 234 O CYS A 16 -6.512 1.386 3.879 1.00 0.00 O ATOM 235 CB CYS A 16 -6.398 -1.736 3.002 1.00 0.00 C ATOM 236 SG CYS A 16 -5.368 -3.185 2.560 1.00 0.00 S ATOM 0 H CYS A 16 -4.343 -0.016 3.745 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.979 -0.476 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.433 -1.647 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.419 -1.914 2.664 1.00 0.00 H new ATOM 241 N THR A 17 -7.780 1.031 2.091 1.00 0.00 N ATOM 242 CA THR A 17 -8.735 2.056 2.415 1.00 0.00 C ATOM 243 C THR A 17 -10.076 1.666 1.813 1.00 0.00 C ATOM 244 O THR A 17 -10.154 1.302 0.626 1.00 0.00 O ATOM 245 CB THR A 17 -8.306 3.422 1.861 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.940 3.680 2.222 1.00 0.00 O ATOM 247 CG2 THR A 17 -9.184 4.539 2.422 1.00 0.00 C ATOM 0 H THR A 17 -7.957 0.565 1.201 1.00 0.00 H new ATOM 0 HA THR A 17 -8.803 2.144 3.499 1.00 0.00 H new ATOM 0 HB THR A 17 -8.413 3.399 0.777 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.667 4.551 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.860 5.496 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.223 4.360 2.144 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.097 4.559 3.508 1.00 0.00 H new ATOM 255 N ARG A 18 -11.084 1.700 2.643 1.00 0.00 N ATOM 256 CA ARG A 18 -12.466 1.347 2.326 1.00 0.00 C ATOM 257 C ARG A 18 -12.542 -0.087 1.769 1.00 0.00 C ATOM 258 O ARG A 18 -13.284 -0.375 0.826 1.00 0.00 O ATOM 259 CB ARG A 18 -13.098 2.350 1.343 1.00 0.00 C ATOM 260 CG ARG A 18 -14.616 2.334 1.382 1.00 0.00 C ATOM 261 CD ARG A 18 -15.225 3.130 0.250 1.00 0.00 C ATOM 262 NE ARG A 18 -15.049 2.461 -1.041 1.00 0.00 N ATOM 263 CZ ARG A 18 -15.120 3.045 -2.237 1.00 0.00 C ATOM 264 NH1 ARG A 18 -15.306 4.362 -2.342 1.00 0.00 N ATOM 265 NH2 ARG A 18 -15.022 2.309 -3.333 1.00 0.00 N ATOM 0 H ARG A 18 -10.970 1.989 3.615 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.040 1.392 3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.744 3.354 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.762 2.121 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.968 1.304 1.330 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.958 2.740 2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.288 3.278 0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.767 4.118 0.213 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.855 1.460 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.395 4.933 -1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.359 4.798 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.893 1.300 -3.260 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.076 2.751 -4.251 1.00 0.00 H new TER 279 ARG A 18