USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ 166:sc= -0.0661 (180deg=-0.235) USER MOD Single : A 7 TYR OH : rot 130:sc= -0.446 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.976 -7.552 -10.673 1.00 0.00 N ATOM 2 CA ARG A 1 11.881 -8.085 -9.811 1.00 0.00 C ATOM 3 C ARG A 1 10.663 -7.158 -9.870 1.00 0.00 C ATOM 4 O ARG A 1 10.616 -6.229 -10.652 1.00 0.00 O ATOM 5 CB ARG A 1 12.467 -8.112 -8.398 1.00 0.00 C ATOM 6 CG ARG A 1 12.033 -9.396 -7.686 1.00 0.00 C ATOM 7 CD ARG A 1 12.755 -10.594 -8.307 1.00 0.00 C ATOM 8 NE ARG A 1 14.193 -10.389 -7.976 1.00 0.00 N ATOM 9 CZ ARG A 1 14.654 -10.768 -6.816 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.021 -12.007 -6.634 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.750 -9.909 -5.838 1.00 0.00 N ATOM 0 H1 ARG A 1 13.865 -8.043 -10.448 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.737 -7.708 -11.673 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.090 -6.533 -10.499 1.00 0.00 H new ATOM 0 HA ARG A 1 11.545 -9.071 -10.132 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.555 -8.059 -8.444 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.129 -7.241 -7.837 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.264 -9.330 -6.623 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.954 -9.524 -7.771 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.385 -11.534 -7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.600 -10.633 -9.385 1.00 0.00 H new ATOM 0 HE ARG A 1 14.816 -9.953 -8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.947 -12.678 -7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.382 -12.304 -5.727 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.464 -8.940 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.111 -10.207 -4.931 1.00 0.00 H new ATOM 27 N GLY A 2 9.679 -7.407 -9.049 1.00 0.00 N ATOM 28 CA GLY A 2 8.463 -6.543 -9.054 1.00 0.00 C ATOM 29 C GLY A 2 8.758 -5.227 -8.330 1.00 0.00 C ATOM 30 O GLY A 2 8.077 -4.239 -8.523 1.00 0.00 O ATOM 0 H GLY A 2 9.664 -8.172 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.152 -6.343 -10.079 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.637 -7.060 -8.566 1.00 0.00 H new ATOM 34 N GLY A 3 9.763 -5.205 -7.493 1.00 0.00 N ATOM 35 CA GLY A 3 10.093 -3.951 -6.758 1.00 0.00 C ATOM 36 C GLY A 3 11.267 -4.186 -5.843 1.00 0.00 C ATOM 37 O GLY A 3 11.278 -5.111 -5.054 1.00 0.00 O ATOM 0 H GLY A 3 10.368 -6.001 -7.288 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.326 -3.155 -7.465 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.230 -3.621 -6.179 1.00 0.00 H new ATOM 41 N ARG A 4 12.239 -3.328 -5.905 1.00 0.00 N ATOM 42 CA ARG A 4 13.378 -3.482 -5.001 1.00 0.00 C ATOM 43 C ARG A 4 13.610 -2.144 -4.328 1.00 0.00 C ATOM 44 O ARG A 4 14.117 -1.212 -4.923 1.00 0.00 O ATOM 45 CB ARG A 4 14.580 -3.863 -5.867 1.00 0.00 C ATOM 46 CG ARG A 4 14.271 -5.133 -6.676 1.00 0.00 C ATOM 47 CD ARG A 4 13.457 -4.803 -7.942 1.00 0.00 C ATOM 48 NE ARG A 4 13.803 -3.400 -8.312 1.00 0.00 N ATOM 49 CZ ARG A 4 14.664 -3.169 -9.265 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.763 -3.870 -9.336 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.426 -2.238 -10.148 1.00 0.00 N ATOM 0 H ARG A 4 12.285 -2.534 -6.543 1.00 0.00 H new ATOM 0 HA ARG A 4 13.213 -4.243 -4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.825 -3.043 -6.543 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.454 -4.028 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.203 -5.624 -6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.715 -5.836 -6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.703 -5.490 -8.752 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.388 -4.902 -7.753 1.00 0.00 H new ATOM 0 HE ARG A 4 13.366 -2.621 -7.820 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.949 -4.598 -8.647 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.436 -3.689 -10.081 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.567 -1.691 -10.093 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.099 -2.058 -10.893 1.00 0.00 H new ATOM 65 N LEU A 5 13.240 -2.045 -3.097 1.00 0.00 N ATOM 66 CA LEU A 5 13.424 -0.775 -2.372 1.00 0.00 C ATOM 67 C LEU A 5 14.389 -1.000 -1.223 1.00 0.00 C ATOM 68 O LEU A 5 14.090 -1.674 -0.262 1.00 0.00 O ATOM 69 CB LEU A 5 12.026 -0.407 -1.860 1.00 0.00 C ATOM 70 CG LEU A 5 11.040 -0.273 -3.035 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.683 0.521 -4.175 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.642 -1.661 -3.552 1.00 0.00 C ATOM 0 H LEU A 5 12.813 -2.797 -2.555 1.00 0.00 H new ATOM 0 HA LEU A 5 13.838 0.021 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.673 -1.171 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.070 0.531 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 5 10.152 0.252 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.977 0.609 -5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.952 1.516 -3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.579 0.004 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.945 -1.554 -4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.532 -2.192 -3.891 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.167 -2.226 -2.750 1.00 0.00 H new ATOM 84 N CYS A 6 15.543 -0.433 -1.325 1.00 0.00 N ATOM 85 CA CYS A 6 16.558 -0.599 -0.244 1.00 0.00 C ATOM 86 C CYS A 6 17.455 0.622 -0.165 1.00 0.00 C ATOM 87 O CYS A 6 18.106 1.008 -1.116 1.00 0.00 O ATOM 88 CB CYS A 6 17.358 -1.848 -0.614 1.00 0.00 C ATOM 89 SG CYS A 6 18.141 -2.521 0.874 1.00 0.00 S ATOM 0 H CYS A 6 15.839 0.144 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 6 16.093 -0.705 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.702 -2.594 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.116 -1.601 -1.358 1.00 0.00 H new ATOM 94 N TYR A 7 17.461 1.239 0.974 1.00 0.00 N ATOM 95 CA TYR A 7 18.265 2.457 1.179 1.00 0.00 C ATOM 96 C TYR A 7 18.275 2.760 2.654 1.00 0.00 C ATOM 97 O TYR A 7 17.451 2.288 3.416 1.00 0.00 O ATOM 98 CB TYR A 7 17.546 3.562 0.434 1.00 0.00 C ATOM 99 CG TYR A 7 16.141 3.230 0.418 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.421 3.283 1.591 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.581 2.848 -0.769 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.085 2.945 1.574 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.250 2.507 -0.818 1.00 0.00 C ATOM 104 CZ TYR A 7 13.478 2.552 0.361 1.00 0.00 C ATOM 105 OH TYR A 7 12.140 2.213 0.329 1.00 0.00 O ATOM 0 H TYR A 7 16.928 0.940 1.790 1.00 0.00 H new ATOM 0 HA TYR A 7 19.291 2.351 0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.708 4.523 0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.930 3.653 -0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.897 3.585 2.512 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.182 2.814 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.505 2.981 2.484 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.799 2.207 -1.752 1.00 0.00 H new ATOM 0 HH TYR A 7 11.696 2.701 -0.395 1.00 0.00 H new ATOM 115 N CYS A 8 19.200 3.528 3.050 1.00 0.00 N ATOM 116 CA CYS A 8 19.306 3.880 4.483 1.00 0.00 C ATOM 117 C CYS A 8 19.799 5.313 4.673 1.00 0.00 C ATOM 118 O CYS A 8 20.881 5.690 4.270 1.00 0.00 O ATOM 119 CB CYS A 8 20.292 2.876 5.024 1.00 0.00 C ATOM 120 SG CYS A 8 20.144 2.779 6.824 1.00 0.00 S ATOM 0 H CYS A 8 19.909 3.944 2.447 1.00 0.00 H new ATOM 0 HA CYS A 8 18.346 3.844 4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.108 1.897 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.306 3.164 4.749 1.00 0.00 H new ATOM 125 N ARG A 9 18.971 6.097 5.282 1.00 0.00 N ATOM 126 CA ARG A 9 19.267 7.526 5.544 1.00 0.00 C ATOM 127 C ARG A 9 19.020 7.830 7.024 1.00 0.00 C ATOM 128 O ARG A 9 18.043 7.380 7.583 1.00 0.00 O ATOM 129 CB ARG A 9 18.279 8.289 4.673 1.00 0.00 C ATOM 130 CG ARG A 9 18.831 8.386 3.254 1.00 0.00 C ATOM 131 CD ARG A 9 18.569 7.079 2.499 1.00 0.00 C ATOM 132 NE ARG A 9 19.914 6.635 2.036 1.00 0.00 N ATOM 133 CZ ARG A 9 20.130 6.428 0.765 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.733 5.339 0.374 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.744 7.311 -0.114 1.00 0.00 N ATOM 0 H ARG A 9 18.060 5.794 5.625 1.00 0.00 H new ATOM 0 HA ARG A 9 20.299 7.796 5.321 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.314 7.782 4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.112 9.286 5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.363 9.219 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.901 8.590 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.107 6.334 3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.892 7.236 1.659 1.00 0.00 H new ATOM 0 HE ARG A 9 20.665 6.493 2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.036 4.649 1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.901 5.178 -0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.274 8.163 0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.913 7.150 -1.107 1.00 0.00 H new ATOM 149 N PRO A 10 19.906 8.570 7.634 1.00 0.00 N ATOM 150 CA PRO A 10 19.740 8.892 9.072 1.00 0.00 C ATOM 151 C PRO A 10 18.355 9.516 9.318 1.00 0.00 C ATOM 152 O PRO A 10 17.862 9.539 10.428 1.00 0.00 O ATOM 153 CB PRO A 10 20.906 9.843 9.359 1.00 0.00 C ATOM 154 CG PRO A 10 21.279 10.377 8.015 1.00 0.00 C ATOM 155 CD PRO A 10 21.092 9.214 7.073 1.00 0.00 C ATOM 0 HA PRO A 10 19.769 8.028 9.736 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.610 10.643 10.038 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.741 9.321 9.826 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.646 11.219 7.734 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.309 10.734 8.003 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.934 9.540 6.045 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.955 8.549 7.067 1.00 0.00 H new ATOM 163 N ARG A 11 17.708 9.974 8.274 1.00 0.00 N ATOM 164 CA ARG A 11 16.338 10.542 8.417 1.00 0.00 C ATOM 165 C ARG A 11 15.318 9.402 8.464 1.00 0.00 C ATOM 166 O ARG A 11 14.251 9.515 9.035 1.00 0.00 O ATOM 167 CB ARG A 11 16.144 11.405 7.169 1.00 0.00 C ATOM 168 CG ARG A 11 17.172 12.538 7.163 1.00 0.00 C ATOM 169 CD ARG A 11 16.856 13.527 8.286 1.00 0.00 C ATOM 170 NE ARG A 11 15.824 14.437 7.717 1.00 0.00 N ATOM 171 CZ ARG A 11 16.139 15.661 7.395 1.00 0.00 C ATOM 172 NH1 ARG A 11 17.185 15.892 6.652 1.00 0.00 N ATOM 173 NH2 ARG A 11 15.406 16.656 7.818 1.00 0.00 N ATOM 0 H ARG A 11 18.076 9.977 7.323 1.00 0.00 H new ATOM 0 HA ARG A 11 16.207 11.124 9.329 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.255 10.795 6.272 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.135 11.816 7.152 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.175 12.132 7.294 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.158 13.049 6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.484 13.013 9.172 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.746 14.079 8.588 1.00 0.00 H new ATOM 0 HE ARG A 11 14.870 14.103 7.579 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.758 15.115 6.322 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.431 16.850 6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.588 16.475 8.400 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.652 17.613 7.567 1.00 0.00 H new ATOM 187 N PHE A 12 15.652 8.317 7.840 1.00 0.00 N ATOM 188 CA PHE A 12 14.753 7.130 7.778 1.00 0.00 C ATOM 189 C PHE A 12 15.544 6.024 7.110 1.00 0.00 C ATOM 190 O PHE A 12 16.495 6.303 6.408 1.00 0.00 O ATOM 191 CB PHE A 12 13.632 7.547 6.854 1.00 0.00 C ATOM 192 CG PHE A 12 14.295 8.000 5.592 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.631 7.075 4.603 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.615 9.340 5.445 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.284 7.507 3.449 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.267 9.782 4.297 1.00 0.00 C ATOM 197 CZ PHE A 12 15.602 8.865 3.291 1.00 0.00 C ATOM 0 H PHE A 12 16.540 8.195 7.353 1.00 0.00 H new ATOM 0 HA PHE A 12 14.384 6.801 8.750 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.953 6.716 6.663 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.039 8.349 7.294 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.387 6.031 4.730 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.358 10.044 6.223 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.545 6.797 2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.514 10.827 4.182 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.104 9.203 2.396 1.00 0.00 H new ATOM 207 N CYS A 13 15.191 4.793 7.256 1.00 0.00 N ATOM 208 CA CYS A 13 15.998 3.786 6.545 1.00 0.00 C ATOM 209 C CYS A 13 15.322 2.416 6.612 1.00 0.00 C ATOM 210 O CYS A 13 14.944 1.949 7.669 1.00 0.00 O ATOM 211 CB CYS A 13 17.340 3.823 7.279 1.00 0.00 C ATOM 212 SG CYS A 13 18.219 2.243 7.127 1.00 0.00 S ATOM 0 H CYS A 13 14.410 4.447 7.814 1.00 0.00 H new ATOM 0 HA CYS A 13 16.117 3.985 5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.957 4.625 6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.175 4.050 8.332 1.00 0.00 H new ATOM 217 N VAL A 14 15.159 1.781 5.486 1.00 0.00 N ATOM 218 CA VAL A 14 14.493 0.451 5.465 1.00 0.00 C ATOM 219 C VAL A 14 14.781 -0.267 4.140 1.00 0.00 C ATOM 220 O VAL A 14 15.090 0.348 3.133 1.00 0.00 O ATOM 221 CB VAL A 14 13.004 0.771 5.616 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.154 -0.242 4.844 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.626 0.725 7.097 1.00 0.00 C ATOM 0 H VAL A 14 15.460 2.128 4.575 1.00 0.00 H new ATOM 0 HA VAL A 14 14.847 -0.215 6.252 1.00 0.00 H new ATOM 0 HB VAL A 14 12.816 1.766 5.212 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.099 0.002 4.964 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.417 -0.207 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.341 -1.244 5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.566 0.952 7.209 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.828 -0.270 7.493 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.215 1.460 7.646 1.00 0.00 H new ATOM 233 N CYS A 15 14.679 -1.566 4.145 1.00 0.00 N ATOM 234 CA CYS A 15 14.931 -2.345 2.898 1.00 0.00 C ATOM 235 C CYS A 15 13.779 -3.315 2.634 1.00 0.00 C ATOM 236 O CYS A 15 13.374 -4.073 3.493 1.00 0.00 O ATOM 237 CB CYS A 15 16.226 -3.113 3.146 1.00 0.00 C ATOM 238 SG CYS A 15 16.795 -3.848 1.592 1.00 0.00 S ATOM 0 H CYS A 15 14.431 -2.125 4.961 1.00 0.00 H new ATOM 0 HA CYS A 15 15.009 -1.695 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.988 -2.444 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.063 -3.891 3.891 1.00 0.00 H new ATOM 243 N VAL A 16 13.267 -3.288 1.440 1.00 0.00 N ATOM 244 CA VAL A 16 12.142 -4.186 1.056 1.00 0.00 C ATOM 245 C VAL A 16 12.125 -4.340 -0.452 1.00 0.00 C ATOM 246 O VAL A 16 12.061 -3.374 -1.188 1.00 0.00 O ATOM 247 CB VAL A 16 10.870 -3.485 1.551 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.629 -4.184 0.983 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.820 -3.533 3.080 1.00 0.00 C ATOM 0 H VAL A 16 13.586 -2.668 0.696 1.00 0.00 H new ATOM 0 HA VAL A 16 12.231 -5.183 1.487 1.00 0.00 H new ATOM 0 HB VAL A 16 10.884 -2.448 1.215 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.732 -3.679 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.657 -4.147 -0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.615 -5.224 1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 16 9.916 -3.035 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.814 -4.571 3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.695 -3.027 3.489 1.00 0.00 H new ATOM 259 N GLY A 17 12.180 -5.550 -0.918 1.00 0.00 N ATOM 260 CA GLY A 17 12.164 -5.775 -2.372 1.00 0.00 C ATOM 261 C GLY A 17 11.921 -7.236 -2.624 1.00 0.00 C ATOM 262 O GLY A 17 12.794 -8.062 -2.429 1.00 0.00 O ATOM 0 H GLY A 17 12.236 -6.393 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.384 -5.175 -2.840 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.112 -5.467 -2.814 1.00 0.00 H new ATOM 266 N ARG A 18 10.746 -7.580 -3.043 1.00 0.00 N ATOM 267 CA ARG A 18 10.479 -9.004 -3.285 1.00 0.00 C ATOM 268 C ARG A 18 9.179 -9.199 -4.076 1.00 0.00 C ATOM 269 O ARG A 18 8.778 -10.338 -4.248 1.00 0.00 O ATOM 270 CB ARG A 18 10.411 -9.621 -1.881 1.00 0.00 C ATOM 271 CG ARG A 18 9.006 -9.476 -1.288 1.00 0.00 C ATOM 272 CD ARG A 18 8.582 -8.005 -1.285 1.00 0.00 C ATOM 273 NE ARG A 18 9.687 -7.282 -0.594 1.00 0.00 N ATOM 274 CZ ARG A 18 9.967 -7.552 0.655 1.00 0.00 C ATOM 275 NH1 ARG A 18 9.064 -7.372 1.580 1.00 0.00 N ATOM 276 NH2 ARG A 18 11.150 -8.001 0.979 1.00 0.00 N ATOM 277 OXT ARG A 18 8.610 -8.204 -4.495 1.00 0.00 O ATOM 0 H ARG A 18 9.970 -6.943 -3.225 1.00 0.00 H new ATOM 0 HA ARG A 18 11.247 -9.480 -3.895 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.683 -10.675 -1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.137 -9.134 -1.230 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.296 -10.065 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.990 -9.869 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.442 -7.633 -2.300 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.635 -7.869 -0.763 1.00 0.00 H new ATOM 0 HE ARG A 18 10.226 -6.576 -1.096 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.140 -7.021 1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.282 -7.583 2.554 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.857 -8.142 0.258 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.367 -8.211 1.953 1.00 0.00 H new TER 291 ARG A 18