USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 150:sc= -0.0286 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.176 -6.879 -12.282 1.00 0.00 N ATOM 2 CA ARG A 1 11.744 -7.624 -11.063 1.00 0.00 C ATOM 3 C ARG A 1 10.384 -7.107 -10.583 1.00 0.00 C ATOM 4 O ARG A 1 9.670 -6.445 -11.310 1.00 0.00 O ATOM 5 CB ARG A 1 12.828 -7.343 -10.020 1.00 0.00 C ATOM 6 CG ARG A 1 13.669 -8.602 -9.802 1.00 0.00 C ATOM 7 CD ARG A 1 12.815 -9.676 -9.124 1.00 0.00 C ATOM 8 NE ARG A 1 12.770 -9.283 -7.688 1.00 0.00 N ATOM 9 CZ ARG A 1 13.039 -10.161 -6.761 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.055 -10.968 -6.902 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.290 -10.233 -5.695 1.00 0.00 N ATOM 0 H1 ARG A 1 13.099 -7.238 -12.599 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.474 -7.013 -13.038 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.256 -5.866 -12.060 1.00 0.00 H new ATOM 0 HA ARG A 1 11.629 -8.692 -11.249 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.463 -6.522 -10.353 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.371 -7.031 -9.081 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.045 -8.970 -10.756 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.537 -8.370 -9.185 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.814 -9.714 -9.554 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.254 -10.666 -9.249 1.00 0.00 H new ATOM 0 HE ARG A 1 12.529 -8.326 -7.429 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.639 -10.912 -7.737 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.265 -11.654 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.495 -9.603 -5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.500 -10.919 -4.970 1.00 0.00 H new ATOM 27 N GLY A 2 10.022 -7.408 -9.364 1.00 0.00 N ATOM 28 CA GLY A 2 8.708 -6.940 -8.837 1.00 0.00 C ATOM 29 C GLY A 2 8.895 -5.631 -8.069 1.00 0.00 C ATOM 30 O GLY A 2 8.030 -4.777 -8.063 1.00 0.00 O ATOM 0 H GLY A 2 10.580 -7.958 -8.711 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.007 -6.793 -9.659 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.277 -7.698 -8.183 1.00 0.00 H new ATOM 34 N GLY A 3 10.015 -5.465 -7.418 1.00 0.00 N ATOM 35 CA GLY A 3 10.252 -4.210 -6.648 1.00 0.00 C ATOM 36 C GLY A 3 11.437 -4.379 -5.733 1.00 0.00 C ATOM 37 O GLY A 3 11.490 -5.293 -4.932 1.00 0.00 O ATOM 0 H GLY A 3 10.776 -6.144 -7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.428 -3.381 -7.334 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.366 -3.959 -6.065 1.00 0.00 H new ATOM 41 N ARG A 4 12.373 -3.478 -5.802 1.00 0.00 N ATOM 42 CA ARG A 4 13.513 -3.574 -4.894 1.00 0.00 C ATOM 43 C ARG A 4 13.701 -2.218 -4.245 1.00 0.00 C ATOM 44 O ARG A 4 14.195 -1.286 -4.850 1.00 0.00 O ATOM 45 CB ARG A 4 14.729 -3.928 -5.751 1.00 0.00 C ATOM 46 CG ARG A 4 14.475 -5.230 -6.526 1.00 0.00 C ATOM 47 CD ARG A 4 13.661 -4.970 -7.806 1.00 0.00 C ATOM 48 NE ARG A 4 13.957 -3.566 -8.218 1.00 0.00 N ATOM 49 CZ ARG A 4 14.821 -3.333 -9.168 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.997 -2.847 -8.875 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.511 -3.586 -10.409 1.00 0.00 N ATOM 0 H ARG A 4 12.387 -2.689 -6.448 1.00 0.00 H new ATOM 0 HA ARG A 4 13.370 -4.325 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.939 -3.117 -6.448 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.609 -4.040 -5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.427 -5.693 -6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.941 -5.936 -5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.939 -5.672 -8.592 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.595 -5.104 -7.622 1.00 0.00 H new ATOM 0 HE ARG A 4 13.484 -2.789 -7.757 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.240 -2.650 -7.904 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.673 -2.665 -9.617 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.593 -3.966 -10.638 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.187 -3.404 -11.151 1.00 0.00 H new ATOM 65 N LEU A 5 13.313 -2.105 -3.020 1.00 0.00 N ATOM 66 CA LEU A 5 13.462 -0.819 -2.317 1.00 0.00 C ATOM 67 C LEU A 5 14.392 -1.018 -1.134 1.00 0.00 C ATOM 68 O LEU A 5 14.066 -1.676 -0.168 1.00 0.00 O ATOM 69 CB LEU A 5 12.048 -0.450 -1.852 1.00 0.00 C ATOM 70 CG LEU A 5 11.090 -0.360 -3.055 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.749 0.414 -4.198 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.720 -1.765 -3.544 1.00 0.00 C ATOM 0 H LEU A 5 12.895 -2.855 -2.470 1.00 0.00 H new ATOM 0 HA LEU A 5 13.885 -0.032 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.685 -1.197 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.070 0.504 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 5 10.187 0.162 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.062 0.471 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.994 1.421 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.661 -0.098 -4.506 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.043 -1.688 -4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.623 -2.295 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.231 -2.313 -2.739 1.00 0.00 H new ATOM 84 N CYS A 6 15.549 -0.450 -1.214 1.00 0.00 N ATOM 85 CA CYS A 6 16.530 -0.592 -0.099 1.00 0.00 C ATOM 86 C CYS A 6 17.477 0.594 -0.067 1.00 0.00 C ATOM 87 O CYS A 6 18.154 0.914 -1.025 1.00 0.00 O ATOM 88 CB CYS A 6 17.278 -1.900 -0.368 1.00 0.00 C ATOM 89 SG CYS A 6 18.482 -2.216 0.955 1.00 0.00 S ATOM 0 H CYS A 6 15.868 0.111 -2.004 1.00 0.00 H new ATOM 0 HA CYS A 6 16.039 -0.616 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.570 -2.726 -0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 6 17.789 -1.844 -1.329 1.00 0.00 H new ATOM 94 N TYR A 7 17.489 1.258 1.044 1.00 0.00 N ATOM 95 CA TYR A 7 18.332 2.452 1.221 1.00 0.00 C ATOM 96 C TYR A 7 18.326 2.795 2.688 1.00 0.00 C ATOM 97 O TYR A 7 17.474 2.365 3.445 1.00 0.00 O ATOM 98 CB TYR A 7 17.659 3.556 0.434 1.00 0.00 C ATOM 99 CG TYR A 7 16.242 3.272 0.415 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.511 3.401 1.575 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.681 2.863 -0.762 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.164 3.112 1.554 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.340 2.567 -0.816 1.00 0.00 C ATOM 104 CZ TYR A 7 13.556 2.691 0.351 1.00 0.00 C ATOM 105 OH TYR A 7 12.207 2.398 0.317 1.00 0.00 O ATOM 0 H TYR A 7 16.930 1.012 1.861 1.00 0.00 H new ATOM 0 HA TYR A 7 19.359 2.305 0.886 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.850 4.526 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 7 18.055 3.600 -0.581 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.987 3.724 2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.291 2.772 -1.649 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.575 3.207 2.454 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.890 2.243 -1.743 1.00 0.00 H new ATOM 0 HH TYR A 7 11.853 2.588 -0.577 1.00 0.00 H new ATOM 115 N CYS A 8 19.267 3.542 3.085 1.00 0.00 N ATOM 116 CA CYS A 8 19.353 3.917 4.513 1.00 0.00 C ATOM 117 C CYS A 8 19.844 5.353 4.693 1.00 0.00 C ATOM 118 O CYS A 8 20.927 5.729 4.293 1.00 0.00 O ATOM 119 CB CYS A 8 20.331 2.919 5.082 1.00 0.00 C ATOM 120 SG CYS A 8 20.144 2.832 6.879 1.00 0.00 S ATOM 0 H CYS A 8 20.001 3.925 2.488 1.00 0.00 H new ATOM 0 HA CYS A 8 18.385 3.891 5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.160 1.937 4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.350 3.209 4.827 1.00 0.00 H new ATOM 125 N ARG A 9 19.013 6.138 5.294 1.00 0.00 N ATOM 126 CA ARG A 9 19.304 7.570 5.548 1.00 0.00 C ATOM 127 C ARG A 9 19.051 7.877 7.027 1.00 0.00 C ATOM 128 O ARG A 9 18.068 7.433 7.581 1.00 0.00 O ATOM 129 CB ARG A 9 18.316 8.327 4.670 1.00 0.00 C ATOM 130 CG ARG A 9 18.856 8.391 3.244 1.00 0.00 C ATOM 131 CD ARG A 9 18.582 7.069 2.520 1.00 0.00 C ATOM 132 NE ARG A 9 19.923 6.599 2.068 1.00 0.00 N ATOM 133 CZ ARG A 9 20.104 6.224 0.830 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.862 5.195 0.565 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.534 6.882 -0.144 1.00 0.00 N ATOM 0 H ARG A 9 18.101 5.835 5.636 1.00 0.00 H new ATOM 0 HA ARG A 9 20.335 7.844 5.325 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.346 7.830 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.163 9.334 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.387 9.214 2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.927 8.591 3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.112 6.344 3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.908 7.212 1.676 1.00 0.00 H new ATOM 0 HE ARG A 9 20.701 6.570 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.312 4.684 1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.004 4.901 -0.402 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.947 7.690 0.062 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.676 6.588 -1.110 1.00 0.00 H new ATOM 149 N PRO A 10 19.937 8.611 7.642 1.00 0.00 N ATOM 150 CA PRO A 10 19.764 8.935 9.080 1.00 0.00 C ATOM 151 C PRO A 10 18.382 9.567 9.318 1.00 0.00 C ATOM 152 O PRO A 10 17.894 9.610 10.431 1.00 0.00 O ATOM 153 CB PRO A 10 20.934 9.880 9.371 1.00 0.00 C ATOM 154 CG PRO A 10 21.314 10.411 8.029 1.00 0.00 C ATOM 155 CD PRO A 10 21.129 9.249 7.088 1.00 0.00 C ATOM 0 HA PRO A 10 19.783 8.072 9.746 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.640 10.682 10.049 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.764 9.354 9.841 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.685 11.254 7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.345 10.766 8.021 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.979 9.575 6.059 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.990 8.580 7.088 1.00 0.00 H new ATOM 163 N ARG A 11 17.732 10.011 8.271 1.00 0.00 N ATOM 164 CA ARG A 11 16.365 10.587 8.411 1.00 0.00 C ATOM 165 C ARG A 11 15.334 9.456 8.442 1.00 0.00 C ATOM 166 O ARG A 11 14.261 9.579 8.997 1.00 0.00 O ATOM 167 CB ARG A 11 16.186 11.472 7.174 1.00 0.00 C ATOM 168 CG ARG A 11 17.273 12.550 7.144 1.00 0.00 C ATOM 169 CD ARG A 11 17.166 13.431 8.389 1.00 0.00 C ATOM 170 NE ARG A 11 18.428 14.223 8.407 1.00 0.00 N ATOM 171 CZ ARG A 11 18.437 15.449 7.961 1.00 0.00 C ATOM 172 NH1 ARG A 11 18.650 15.681 6.694 1.00 0.00 N ATOM 173 NH2 ARG A 11 18.233 16.443 8.781 1.00 0.00 N ATOM 0 H ARG A 11 18.096 9.998 7.318 1.00 0.00 H new ATOM 0 HA ARG A 11 16.233 11.158 9.330 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.239 10.864 6.271 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.200 11.937 7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.258 12.085 7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.168 13.159 6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.292 14.081 8.339 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.064 12.829 9.292 1.00 0.00 H new ATOM 0 HE ARG A 11 19.286 13.806 8.768 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.809 14.904 6.053 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.657 16.639 6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.066 16.262 9.771 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.240 17.402 8.432 1.00 0.00 H new ATOM 187 N PHE A 12 15.668 8.367 7.826 1.00 0.00 N ATOM 188 CA PHE A 12 14.760 7.187 7.753 1.00 0.00 C ATOM 189 C PHE A 12 15.552 6.074 7.097 1.00 0.00 C ATOM 190 O PHE A 12 16.514 6.347 6.408 1.00 0.00 O ATOM 191 CB PHE A 12 13.653 7.613 6.817 1.00 0.00 C ATOM 192 CG PHE A 12 14.333 8.055 5.561 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.673 9.390 5.416 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.665 7.126 4.575 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.340 9.823 4.274 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.332 7.548 3.427 1.00 0.00 C ATOM 197 CZ PHE A 12 15.670 8.901 3.269 1.00 0.00 C ATOM 0 H PHE A 12 16.562 8.236 7.352 1.00 0.00 H new ATOM 0 HA PHE A 12 14.376 6.860 8.719 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.967 6.789 6.622 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.064 8.422 7.249 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.420 10.097 6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.406 6.085 4.701 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.603 10.865 4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.589 6.834 2.659 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.182 9.231 2.377 1.00 0.00 H new ATOM 207 N CYS A 13 15.190 4.845 7.239 1.00 0.00 N ATOM 208 CA CYS A 13 16.000 3.833 6.540 1.00 0.00 C ATOM 209 C CYS A 13 15.318 2.465 6.598 1.00 0.00 C ATOM 210 O CYS A 13 14.944 1.991 7.653 1.00 0.00 O ATOM 211 CB CYS A 13 17.331 3.865 7.296 1.00 0.00 C ATOM 212 SG CYS A 13 18.216 2.289 7.142 1.00 0.00 S ATOM 0 H CYS A 13 14.400 4.504 7.786 1.00 0.00 H new ATOM 0 HA CYS A 13 16.134 4.030 5.476 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.952 4.672 6.908 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.148 4.080 8.349 1.00 0.00 H new ATOM 217 N VAL A 14 15.147 1.839 5.468 1.00 0.00 N ATOM 218 CA VAL A 14 14.476 0.512 5.435 1.00 0.00 C ATOM 219 C VAL A 14 14.761 -0.190 4.102 1.00 0.00 C ATOM 220 O VAL A 14 15.050 0.440 3.101 1.00 0.00 O ATOM 221 CB VAL A 14 12.988 0.837 5.588 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.135 -0.187 4.831 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.612 0.811 7.070 1.00 0.00 C ATOM 0 H VAL A 14 15.446 2.193 4.559 1.00 0.00 H new ATOM 0 HA VAL A 14 14.826 -0.163 6.216 1.00 0.00 H new ATOM 0 HB VAL A 14 12.801 1.828 5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.080 0.059 4.950 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.395 -0.166 3.773 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.323 -1.184 5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.553 1.042 7.181 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.812 -0.180 7.479 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.203 1.552 7.608 1.00 0.00 H new ATOM 233 N CYS A 15 14.677 -1.490 4.089 1.00 0.00 N ATOM 234 CA CYS A 15 14.933 -2.248 2.828 1.00 0.00 C ATOM 235 C CYS A 15 13.875 -3.340 2.636 1.00 0.00 C ATOM 236 O CYS A 15 13.737 -4.239 3.443 1.00 0.00 O ATOM 237 CB CYS A 15 16.325 -2.862 2.997 1.00 0.00 C ATOM 238 SG CYS A 15 17.581 -1.602 2.660 1.00 0.00 S ATOM 0 H CYS A 15 14.442 -2.064 4.898 1.00 0.00 H new ATOM 0 HA CYS A 15 14.883 -1.606 1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.444 -3.249 4.009 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.448 -3.705 2.317 1.00 0.00 H new ATOM 243 N VAL A 16 13.135 -3.262 1.564 1.00 0.00 N ATOM 244 CA VAL A 16 12.082 -4.275 1.283 1.00 0.00 C ATOM 245 C VAL A 16 11.878 -4.375 -0.215 1.00 0.00 C ATOM 246 O VAL A 16 11.619 -3.398 -0.890 1.00 0.00 O ATOM 247 CB VAL A 16 10.818 -3.761 1.976 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.658 -4.721 1.706 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.060 -3.675 3.484 1.00 0.00 C ATOM 0 H VAL A 16 13.218 -2.527 0.861 1.00 0.00 H new ATOM 0 HA VAL A 16 12.346 -5.268 1.646 1.00 0.00 H new ATOM 0 HB VAL A 16 10.572 -2.773 1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.759 -4.353 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.481 -4.785 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.906 -5.709 2.093 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.159 -3.309 3.977 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.308 -4.664 3.870 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.885 -2.991 3.682 1.00 0.00 H new ATOM 259 N GLY A 17 11.998 -5.554 -0.738 1.00 0.00 N ATOM 260 CA GLY A 17 11.820 -5.739 -2.188 1.00 0.00 C ATOM 261 C GLY A 17 11.653 -7.207 -2.452 1.00 0.00 C ATOM 262 O GLY A 17 12.588 -7.978 -2.341 1.00 0.00 O ATOM 0 H GLY A 17 12.214 -6.403 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.948 -5.187 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.682 -5.350 -2.730 1.00 0.00 H new ATOM 266 N ARG A 18 10.473 -7.617 -2.781 1.00 0.00 N ATOM 267 CA ARG A 18 10.274 -9.055 -3.023 1.00 0.00 C ATOM 268 C ARG A 18 8.922 -9.335 -3.690 1.00 0.00 C ATOM 269 O ARG A 18 8.465 -10.463 -3.608 1.00 0.00 O ATOM 270 CB ARG A 18 10.390 -9.688 -1.625 1.00 0.00 C ATOM 271 CG ARG A 18 9.080 -9.553 -0.844 1.00 0.00 C ATOM 272 CD ARG A 18 8.756 -8.078 -0.621 1.00 0.00 C ATOM 273 NE ARG A 18 7.799 -7.735 -1.705 1.00 0.00 N ATOM 274 CZ ARG A 18 6.513 -7.797 -1.482 1.00 0.00 C ATOM 275 NH1 ARG A 18 5.842 -6.706 -1.237 1.00 0.00 N ATOM 276 NH2 ARG A 18 5.897 -8.948 -1.507 1.00 0.00 N ATOM 277 OXT ARG A 18 8.368 -8.415 -4.271 1.00 0.00 O ATOM 0 H ARG A 18 9.648 -7.027 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 18 11.004 -9.472 -3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.652 -10.742 -1.721 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.197 -9.208 -1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.269 -10.033 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.164 -10.065 0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.316 -7.913 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.654 -7.462 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 18 8.145 -7.452 -2.622 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.321 -5.806 -1.220 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.838 -6.753 -1.063 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.420 -9.802 -1.701 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.893 -8.993 -1.332 1.00 0.00 H new TER 291 ARG A 18