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+ -155:sc= 0.0188 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.315 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.595 -9.500 -10.408 1.00 0.00 N ATOM 2 CA ARG A 1 11.641 -9.190 -9.304 1.00 0.00 C ATOM 3 C ARG A 1 10.570 -8.210 -9.793 1.00 0.00 C ATOM 4 O ARG A 1 10.406 -7.995 -10.978 1.00 0.00 O ATOM 5 CB ARG A 1 12.497 -8.551 -8.209 1.00 0.00 C ATOM 6 CG ARG A 1 12.154 -9.181 -6.856 1.00 0.00 C ATOM 7 CD ARG A 1 13.147 -8.692 -5.799 1.00 0.00 C ATOM 8 NE ARG A 1 14.251 -9.693 -5.813 1.00 0.00 N ATOM 9 CZ ARG A 1 15.368 -9.441 -5.186 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.501 -9.478 -5.832 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.352 -9.152 -3.914 1.00 0.00 N ATOM 0 H1 ARG A 1 13.032 -10.428 -10.239 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.084 -9.518 -11.314 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.335 -8.770 -10.443 1.00 0.00 H new ATOM 0 HA ARG A 1 11.119 -10.077 -8.945 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.555 -8.694 -8.430 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.320 -7.476 -8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.138 -8.915 -6.566 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.190 -10.268 -6.929 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.516 -7.694 -6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.680 -8.634 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 1 14.134 -10.575 -6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.514 -9.704 -6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.374 -9.281 -5.342 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.466 -9.123 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.225 -8.955 -3.425 1.00 0.00 H new ATOM 27 N GLY A 2 9.839 -7.615 -8.887 1.00 0.00 N ATOM 28 CA GLY A 2 8.777 -6.649 -9.298 1.00 0.00 C ATOM 29 C GLY A 2 8.959 -5.317 -8.559 1.00 0.00 C ATOM 30 O GLY A 2 8.206 -4.384 -8.758 1.00 0.00 O ATOM 0 H GLY A 2 9.931 -7.756 -7.881 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.821 -6.485 -10.375 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.793 -7.064 -9.079 1.00 0.00 H new ATOM 34 N GLY A 3 9.948 -5.220 -7.707 1.00 0.00 N ATOM 35 CA GLY A 3 10.170 -3.950 -6.959 1.00 0.00 C ATOM 36 C GLY A 3 11.362 -4.102 -6.052 1.00 0.00 C ATOM 37 O GLY A 3 11.447 -5.033 -5.274 1.00 0.00 O ATOM 0 H GLY A 3 10.611 -5.967 -7.498 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.333 -3.129 -7.657 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.285 -3.701 -6.374 1.00 0.00 H new ATOM 41 N ARG A 4 12.274 -3.178 -6.113 1.00 0.00 N ATOM 42 CA ARG A 4 13.427 -3.270 -5.220 1.00 0.00 C ATOM 43 C ARG A 4 13.577 -1.938 -4.514 1.00 0.00 C ATOM 44 O ARG A 4 14.028 -0.962 -5.083 1.00 0.00 O ATOM 45 CB ARG A 4 14.645 -3.548 -6.104 1.00 0.00 C ATOM 46 CG ARG A 4 14.409 -4.802 -6.961 1.00 0.00 C ATOM 47 CD ARG A 4 13.558 -4.481 -8.206 1.00 0.00 C ATOM 48 NE ARG A 4 13.816 -3.049 -8.538 1.00 0.00 N ATOM 49 CZ ARG A 4 14.594 -2.743 -9.540 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.749 -3.335 -9.675 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.217 -1.845 -10.409 1.00 0.00 N ATOM 0 H ARG A 4 12.261 -2.374 -6.741 1.00 0.00 H new ATOM 0 HA ARG A 4 13.318 -4.056 -4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.838 -2.690 -6.748 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.530 -3.686 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.367 -5.218 -7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.909 -5.564 -6.363 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.831 -5.128 -9.040 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.500 -4.648 -8.006 1.00 0.00 H new ATOM 0 HE ARG A 4 13.385 -2.310 -7.982 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.044 -4.038 -8.997 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.356 -3.095 -10.459 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.314 -1.382 -10.305 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.825 -1.606 -11.192 1.00 0.00 H new ATOM 65 N LEU A 5 13.206 -1.896 -3.280 1.00 0.00 N ATOM 66 CA LEU A 5 13.320 -0.641 -2.519 1.00 0.00 C ATOM 67 C LEU A 5 14.313 -0.851 -1.391 1.00 0.00 C ATOM 68 O LEU A 5 14.074 -1.585 -0.457 1.00 0.00 O ATOM 69 CB LEU A 5 11.910 -0.369 -1.983 1.00 0.00 C ATOM 70 CG LEU A 5 10.909 -0.251 -3.148 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.497 0.617 -4.263 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.587 -1.641 -3.709 1.00 0.00 C ATOM 0 H LEU A 5 12.824 -2.686 -2.760 1.00 0.00 H new ATOM 0 HA LEU A 5 13.675 0.200 -3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.606 -1.174 -1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.907 0.550 -1.398 1.00 0.00 H new ATOM 0 HG LEU A 5 9.995 0.210 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.781 0.693 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.711 1.613 -3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.419 0.164 -4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.879 -1.546 -4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.503 -2.109 -4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.150 -2.258 -2.924 1.00 0.00 H new ATOM 84 N CYS A 6 15.430 -0.212 -1.489 1.00 0.00 N ATOM 85 CA CYS A 6 16.478 -0.361 -0.437 1.00 0.00 C ATOM 86 C CYS A 6 17.298 0.909 -0.329 1.00 0.00 C ATOM 87 O CYS A 6 17.885 1.383 -1.282 1.00 0.00 O ATOM 88 CB CYS A 6 17.345 -1.538 -0.882 1.00 0.00 C ATOM 89 SG CYS A 6 18.151 -2.270 0.565 1.00 0.00 S ATOM 0 H CYS A 6 15.674 0.415 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 6 16.046 -0.539 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.733 -2.285 -1.388 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.094 -1.202 -1.599 1.00 0.00 H new ATOM 94 N TYR A 7 17.314 1.470 0.838 1.00 0.00 N ATOM 95 CA TYR A 7 18.051 2.723 1.071 1.00 0.00 C ATOM 96 C TYR A 7 18.128 2.949 2.557 1.00 0.00 C ATOM 97 O TYR A 7 17.376 2.392 3.337 1.00 0.00 O ATOM 98 CB TYR A 7 17.225 3.817 0.426 1.00 0.00 C ATOM 99 CG TYR A 7 15.847 3.384 0.436 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.269 3.042 -0.756 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.169 3.311 1.631 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.963 2.610 -0.784 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.859 2.883 1.637 1.00 0.00 C ATOM 104 CZ TYR A 7 13.235 2.526 0.421 1.00 0.00 C ATOM 105 OH TYR A 7 11.924 2.096 0.413 1.00 0.00 O ATOM 0 H TYR A 7 16.834 1.100 1.658 1.00 0.00 H new ATOM 0 HA TYR A 7 19.061 2.701 0.661 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.336 4.754 0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.562 4.001 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.836 3.111 -1.672 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.658 3.586 2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.499 2.338 -1.721 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.312 2.821 2.566 1.00 0.00 H new ATOM 0 HH TYR A 7 11.574 2.097 1.328 1.00 0.00 H new ATOM 115 N CYS A 8 19.035 3.745 2.941 1.00 0.00 N ATOM 116 CA CYS A 8 19.210 4.026 4.382 1.00 0.00 C ATOM 117 C CYS A 8 19.694 5.456 4.618 1.00 0.00 C ATOM 118 O CYS A 8 20.745 5.871 4.171 1.00 0.00 O ATOM 119 CB CYS A 8 20.238 3.012 4.819 1.00 0.00 C ATOM 120 SG CYS A 8 20.190 2.821 6.616 1.00 0.00 S ATOM 0 H CYS A 8 19.684 4.231 2.322 1.00 0.00 H new ATOM 0 HA CYS A 8 18.279 3.948 4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.044 2.054 4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.232 3.331 4.505 1.00 0.00 H new ATOM 125 N ARG A 9 18.894 6.194 5.311 1.00 0.00 N ATOM 126 CA ARG A 9 19.186 7.615 5.625 1.00 0.00 C ATOM 127 C ARG A 9 19.068 7.833 7.136 1.00 0.00 C ATOM 128 O ARG A 9 18.150 7.337 7.753 1.00 0.00 O ATOM 129 CB ARG A 9 18.108 8.399 4.890 1.00 0.00 C ATOM 130 CG ARG A 9 18.524 8.591 3.436 1.00 0.00 C ATOM 131 CD ARG A 9 18.245 7.314 2.636 1.00 0.00 C ATOM 132 NE ARG A 9 19.558 6.948 2.033 1.00 0.00 N ATOM 133 CZ ARG A 9 19.697 6.929 0.736 1.00 0.00 C ATOM 134 NH1 ARG A 9 19.403 7.987 0.033 1.00 0.00 N ATOM 135 NH2 ARG A 9 20.130 5.850 0.141 1.00 0.00 N ATOM 0 H ARG A 9 18.009 5.860 5.692 1.00 0.00 H new ATOM 0 HA ARG A 9 20.189 7.921 5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.158 7.867 4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.957 9.367 5.368 1.00 0.00 H new ATOM 0 HG2 ARG A 9 17.979 9.428 3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.584 8.839 3.382 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.870 6.518 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.491 7.485 1.868 1.00 0.00 H new ATOM 0 HE ARG A 9 20.348 6.712 2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.064 8.830 0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.512 7.972 -0.981 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.360 5.022 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.239 5.835 -0.873 1.00 0.00 H new ATOM 149 N PRO A 10 19.996 8.553 7.705 1.00 0.00 N ATOM 150 CA PRO A 10 19.954 8.794 9.168 1.00 0.00 C ATOM 151 C PRO A 10 18.594 9.391 9.570 1.00 0.00 C ATOM 152 O PRO A 10 18.219 9.384 10.726 1.00 0.00 O ATOM 153 CB PRO A 10 21.136 9.741 9.404 1.00 0.00 C ATOM 154 CG PRO A 10 21.385 10.353 8.066 1.00 0.00 C ATOM 155 CD PRO A 10 21.120 9.246 7.078 1.00 0.00 C ATOM 0 HA PRO A 10 20.044 7.895 9.777 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.897 10.498 10.151 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.012 9.203 9.765 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.726 11.204 7.892 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.408 10.720 7.983 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.864 9.631 6.091 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.984 8.594 6.952 1.00 0.00 H new ATOM 163 N ARG A 11 17.836 9.866 8.609 1.00 0.00 N ATOM 164 CA ARG A 11 16.483 10.413 8.907 1.00 0.00 C ATOM 165 C ARG A 11 15.464 9.271 8.942 1.00 0.00 C ATOM 166 O ARG A 11 14.433 9.347 9.580 1.00 0.00 O ATOM 167 CB ARG A 11 16.193 11.380 7.757 1.00 0.00 C ATOM 168 CG ARG A 11 17.236 12.501 7.752 1.00 0.00 C ATOM 169 CD ARG A 11 17.094 13.347 9.020 1.00 0.00 C ATOM 170 NE ARG A 11 15.833 14.116 8.832 1.00 0.00 N ATOM 171 CZ ARG A 11 15.717 15.313 9.338 1.00 0.00 C ATOM 172 NH1 ARG A 11 15.259 16.291 8.605 1.00 0.00 N ATOM 173 NH2 ARG A 11 16.060 15.533 10.578 1.00 0.00 N ATOM 0 H ARG A 11 18.103 9.896 7.625 1.00 0.00 H new ATOM 0 HA ARG A 11 16.428 10.914 9.874 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.213 10.847 6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.193 11.800 7.866 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.239 12.077 7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.106 13.127 6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.044 12.719 9.910 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.947 14.013 9.147 1.00 0.00 H new ATOM 0 HE ARG A 11 15.060 13.707 8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.991 16.120 7.636 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.169 17.226 9.001 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.419 14.769 11.151 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.969 16.469 10.974 1.00 0.00 H new ATOM 187 N PHE A 12 15.758 8.227 8.234 1.00 0.00 N ATOM 188 CA PHE A 12 14.853 7.044 8.152 1.00 0.00 C ATOM 189 C PHE A 12 15.603 5.986 7.372 1.00 0.00 C ATOM 190 O PHE A 12 16.514 6.314 6.637 1.00 0.00 O ATOM 191 CB PHE A 12 13.678 7.516 7.326 1.00 0.00 C ATOM 192 CG PHE A 12 14.262 8.051 6.058 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.582 9.396 5.980 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.525 7.192 4.989 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.160 9.912 4.824 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.104 7.699 3.826 1.00 0.00 C ATOM 197 CZ PHE A 12 15.422 9.064 3.738 1.00 0.00 C ATOM 0 H PHE A 12 16.615 8.136 7.689 1.00 0.00 H new ATOM 0 HA PHE A 12 14.540 6.653 9.120 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.988 6.697 7.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.114 8.286 7.852 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.382 10.046 6.819 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.282 6.142 5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.406 10.962 4.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.308 7.042 2.993 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.867 9.460 2.837 1.00 0.00 H new ATOM 207 N CYS A 13 15.260 4.747 7.456 1.00 0.00 N ATOM 208 CA CYS A 13 16.028 3.793 6.638 1.00 0.00 C ATOM 209 C CYS A 13 15.368 2.416 6.660 1.00 0.00 C ATOM 210 O CYS A 13 15.017 1.897 7.703 1.00 0.00 O ATOM 211 CB CYS A 13 17.410 3.799 7.297 1.00 0.00 C ATOM 212 SG CYS A 13 18.291 2.242 6.993 1.00 0.00 S ATOM 0 H CYS A 13 14.511 4.361 8.031 1.00 0.00 H new ATOM 0 HA CYS A 13 16.082 4.057 5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.996 4.633 6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.303 3.955 8.370 1.00 0.00 H new ATOM 217 N VAL A 14 15.184 1.833 5.511 1.00 0.00 N ATOM 218 CA VAL A 14 14.532 0.500 5.441 1.00 0.00 C ATOM 219 C VAL A 14 14.793 -0.148 4.077 1.00 0.00 C ATOM 220 O VAL A 14 15.071 0.518 3.095 1.00 0.00 O ATOM 221 CB VAL A 14 13.044 0.798 5.647 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.182 -0.157 4.815 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.695 0.635 7.127 1.00 0.00 C ATOM 0 H VAL A 14 15.460 2.226 4.611 1.00 0.00 H new ATOM 0 HA VAL A 14 14.912 -0.201 6.184 1.00 0.00 H new ATOM 0 HB VAL A 14 12.844 1.820 5.326 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.128 0.071 4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.423 -0.038 3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.381 -1.185 5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.636 0.847 7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.909 -0.387 7.441 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.291 1.329 7.720 1.00 0.00 H new ATOM 233 N CYS A 15 14.707 -1.447 4.020 1.00 0.00 N ATOM 234 CA CYS A 15 14.940 -2.161 2.731 1.00 0.00 C ATOM 235 C CYS A 15 13.838 -3.195 2.490 1.00 0.00 C ATOM 236 O CYS A 15 13.511 -3.989 3.349 1.00 0.00 O ATOM 237 CB CYS A 15 16.291 -2.851 2.884 1.00 0.00 C ATOM 238 SG CYS A 15 16.784 -3.567 1.295 1.00 0.00 S ATOM 0 H CYS A 15 14.485 -2.049 4.813 1.00 0.00 H new ATOM 0 HA CYS A 15 14.930 -1.477 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.041 -2.136 3.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.230 -3.631 3.643 1.00 0.00 H new ATOM 243 N VAL A 16 13.280 -3.184 1.315 1.00 0.00 N ATOM 244 CA VAL A 16 12.200 -4.146 0.960 1.00 0.00 C ATOM 245 C VAL A 16 12.146 -4.295 -0.548 1.00 0.00 C ATOM 246 O VAL A 16 12.074 -3.329 -1.282 1.00 0.00 O ATOM 247 CB VAL A 16 10.901 -3.530 1.494 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.703 -4.359 1.023 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.927 -3.512 3.025 1.00 0.00 C ATOM 0 H VAL A 16 13.531 -2.535 0.569 1.00 0.00 H new ATOM 0 HA VAL A 16 12.364 -5.136 1.385 1.00 0.00 H new ATOM 0 HB VAL A 16 10.812 -2.511 1.118 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.782 -3.918 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.675 -4.371 -0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.798 -5.379 1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.002 -3.073 3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.023 -4.531 3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.775 -2.918 3.368 1.00 0.00 H new ATOM 259 N GLY A 17 12.179 -5.503 -1.012 1.00 0.00 N ATOM 260 CA GLY A 17 12.129 -5.733 -2.465 1.00 0.00 C ATOM 261 C GLY A 17 11.820 -7.185 -2.698 1.00 0.00 C ATOM 262 O GLY A 17 12.653 -8.047 -2.493 1.00 0.00 O ATOM 0 H GLY A 17 12.239 -6.345 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.367 -5.103 -2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.081 -5.468 -2.925 1.00 0.00 H new ATOM 266 N ARG A 18 10.629 -7.477 -3.111 1.00 0.00 N ATOM 267 CA ARG A 18 10.292 -8.890 -3.333 1.00 0.00 C ATOM 268 C ARG A 18 8.976 -9.036 -4.105 1.00 0.00 C ATOM 269 O ARG A 18 8.537 -8.052 -4.680 1.00 0.00 O ATOM 270 CB ARG A 18 10.221 -9.487 -1.918 1.00 0.00 C ATOM 271 CG ARG A 18 8.886 -9.157 -1.245 1.00 0.00 C ATOM 272 CD ARG A 18 8.790 -7.652 -1.005 1.00 0.00 C ATOM 273 NE ARG A 18 8.026 -7.136 -2.171 1.00 0.00 N ATOM 274 CZ ARG A 18 7.915 -5.847 -2.364 1.00 0.00 C ATOM 275 NH1 ARG A 18 6.801 -5.355 -2.834 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.913 -5.051 -2.088 1.00 0.00 N ATOM 277 OXT ARG A 18 8.431 -10.128 -4.107 1.00 0.00 O ATOM 0 H ARG A 18 9.885 -6.806 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 18 11.026 -9.409 -3.950 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.348 -10.568 -1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.041 -9.098 -1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.059 -9.489 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.802 -9.692 -0.299 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.280 -7.432 -0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.778 -7.196 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 18 7.588 -7.788 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.020 -5.975 -3.050 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.711 -4.350 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.784 -5.434 -1.720 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.821 -4.047 -2.240 1.00 0.00 H new TER 291 ARG A 18