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+ 149:sc= -0.0256 (180deg=-0.695) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.771 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.974 -7.529 -10.492 1.00 0.00 N ATOM 2 CA ARG A 1 11.842 -8.209 -9.797 1.00 0.00 C ATOM 3 C ARG A 1 10.614 -7.296 -9.769 1.00 0.00 C ATOM 4 O ARG A 1 10.536 -6.322 -10.492 1.00 0.00 O ATOM 5 CB ARG A 1 12.349 -8.476 -8.379 1.00 0.00 C ATOM 6 CG ARG A 1 12.767 -9.942 -8.251 1.00 0.00 C ATOM 7 CD ARG A 1 11.538 -10.843 -8.399 1.00 0.00 C ATOM 8 NE ARG A 1 10.988 -10.969 -7.023 1.00 0.00 N ATOM 9 CZ ARG A 1 10.633 -12.140 -6.567 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.723 -12.835 -7.195 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.185 -12.614 -5.485 1.00 0.00 N ATOM 0 H1 ARG A 1 13.875 -7.852 -10.086 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.948 -7.760 -11.506 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.889 -6.500 -10.370 1.00 0.00 H new ATOM 0 HA ARG A 1 11.541 -9.128 -10.299 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.195 -7.825 -8.156 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.569 -8.245 -7.654 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.505 -10.188 -9.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.241 -10.112 -7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.807 -10.405 -9.078 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.809 -11.817 -8.807 1.00 0.00 H new ATOM 0 HE ARG A 1 10.888 -10.141 -6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.291 -12.463 -8.041 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.445 -13.750 -6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.895 -12.070 -4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.907 -13.529 -5.129 1.00 0.00 H new ATOM 27 N GLY A 2 9.654 -7.606 -8.940 1.00 0.00 N ATOM 28 CA GLY A 2 8.428 -6.762 -8.864 1.00 0.00 C ATOM 29 C GLY A 2 8.758 -5.409 -8.225 1.00 0.00 C ATOM 30 O GLY A 2 8.008 -4.460 -8.347 1.00 0.00 O ATOM 0 H GLY A 2 9.666 -8.409 -8.311 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.019 -6.611 -9.863 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.662 -7.272 -8.280 1.00 0.00 H new ATOM 34 N GLY A 3 9.870 -5.310 -7.544 1.00 0.00 N ATOM 35 CA GLY A 3 10.236 -4.016 -6.900 1.00 0.00 C ATOM 36 C GLY A 3 11.394 -4.221 -5.959 1.00 0.00 C ATOM 37 O GLY A 3 11.399 -5.129 -5.150 1.00 0.00 O ATOM 0 H GLY A 3 10.538 -6.068 -7.407 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.501 -3.283 -7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.380 -3.616 -6.356 1.00 0.00 H new ATOM 41 N ARG A 4 12.363 -3.357 -6.023 1.00 0.00 N ATOM 42 CA ARG A 4 13.485 -3.484 -5.096 1.00 0.00 C ATOM 43 C ARG A 4 13.674 -2.144 -4.413 1.00 0.00 C ATOM 44 O ARG A 4 14.165 -1.197 -4.996 1.00 0.00 O ATOM 45 CB ARG A 4 14.717 -3.834 -5.935 1.00 0.00 C ATOM 46 CG ARG A 4 14.430 -5.050 -6.828 1.00 0.00 C ATOM 47 CD ARG A 4 13.656 -4.636 -8.093 1.00 0.00 C ATOM 48 NE ARG A 4 14.043 -3.223 -8.376 1.00 0.00 N ATOM 49 CZ ARG A 4 14.971 -2.963 -9.257 1.00 0.00 C ATOM 50 NH1 ARG A 4 16.101 -3.615 -9.226 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.769 -2.051 -10.168 1.00 0.00 N ATOM 0 H ARG A 4 12.416 -2.577 -6.678 1.00 0.00 H new ATOM 0 HA ARG A 4 13.318 -4.251 -4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.999 -2.981 -6.552 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.562 -4.047 -5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.368 -5.527 -7.111 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.853 -5.788 -6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.908 -5.284 -8.933 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.581 -4.721 -7.936 1.00 0.00 H new ATOM 0 HE ARG A 4 13.582 -2.460 -7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.259 -4.328 -8.514 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.826 -3.412 -9.914 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.886 -1.541 -10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.494 -1.848 -10.856 1.00 0.00 H new ATOM 65 N LEU A 5 13.281 -2.059 -3.188 1.00 0.00 N ATOM 66 CA LEU A 5 13.423 -0.789 -2.456 1.00 0.00 C ATOM 67 C LEU A 5 14.405 -0.989 -1.315 1.00 0.00 C ATOM 68 O LEU A 5 14.139 -1.680 -0.355 1.00 0.00 O ATOM 69 CB LEU A 5 12.015 -0.478 -1.935 1.00 0.00 C ATOM 70 CG LEU A 5 11.028 -0.345 -3.110 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.647 0.507 -4.220 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.686 -1.730 -3.672 1.00 0.00 C ATOM 0 H LEU A 5 12.863 -2.823 -2.656 1.00 0.00 H new ATOM 0 HA LEU A 5 13.803 0.028 -3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.686 -1.270 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.030 0.446 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 5 10.119 0.134 -2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.942 0.596 -5.047 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.877 1.499 -3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.563 0.034 -4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.988 -1.624 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.597 -2.215 -4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.230 -2.338 -2.890 1.00 0.00 H new ATOM 84 N CYS A 6 15.541 -0.384 -1.429 1.00 0.00 N ATOM 85 CA CYS A 6 16.577 -0.524 -0.364 1.00 0.00 C ATOM 86 C CYS A 6 17.413 0.740 -0.271 1.00 0.00 C ATOM 87 O CYS A 6 18.029 1.179 -1.222 1.00 0.00 O ATOM 88 CB CYS A 6 17.434 -1.723 -0.774 1.00 0.00 C ATOM 89 SG CYS A 6 17.126 -3.107 0.352 1.00 0.00 S ATOM 0 H CYS A 6 15.807 0.208 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 6 16.132 -0.676 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.201 -2.016 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.490 -1.452 -0.752 1.00 0.00 H new ATOM 94 N TYR A 7 17.406 1.331 0.881 1.00 0.00 N ATOM 95 CA TYR A 7 18.152 2.581 1.104 1.00 0.00 C ATOM 96 C TYR A 7 18.178 2.843 2.588 1.00 0.00 C ATOM 97 O TYR A 7 17.389 2.314 3.350 1.00 0.00 O ATOM 98 CB TYR A 7 17.364 3.668 0.402 1.00 0.00 C ATOM 99 CG TYR A 7 15.979 3.257 0.379 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.432 2.890 -0.819 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.264 3.231 1.555 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.121 2.480 -0.875 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.947 2.824 1.532 1.00 0.00 C ATOM 104 CZ TYR A 7 13.354 2.442 0.308 1.00 0.00 C ATOM 105 OH TYR A 7 12.037 2.033 0.272 1.00 0.00 O ATOM 0 H TYR A 7 16.900 0.988 1.697 1.00 0.00 H new ATOM 0 HA TYR A 7 19.175 2.538 0.729 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.473 4.618 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.736 3.817 -0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.028 2.922 -1.719 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.729 3.526 2.484 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.682 2.189 -1.818 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.371 2.797 2.445 1.00 0.00 H new ATOM 0 HH TYR A 7 11.659 2.066 1.176 1.00 0.00 H new ATOM 115 N CYS A 8 19.080 3.637 2.991 1.00 0.00 N ATOM 116 CA CYS A 8 19.200 3.947 4.434 1.00 0.00 C ATOM 117 C CYS A 8 19.746 5.355 4.664 1.00 0.00 C ATOM 118 O CYS A 8 20.840 5.706 4.267 1.00 0.00 O ATOM 119 CB CYS A 8 20.154 2.893 4.945 1.00 0.00 C ATOM 120 SG CYS A 8 20.006 2.750 6.742 1.00 0.00 S ATOM 0 H CYS A 8 19.759 4.102 2.388 1.00 0.00 H new ATOM 0 HA CYS A 8 18.239 3.931 4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.936 1.934 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.177 3.154 4.675 1.00 0.00 H new ATOM 125 N ARG A 9 18.952 6.149 5.304 1.00 0.00 N ATOM 126 CA ARG A 9 19.299 7.558 5.612 1.00 0.00 C ATOM 127 C ARG A 9 19.071 7.815 7.104 1.00 0.00 C ATOM 128 O ARG A 9 18.082 7.379 7.652 1.00 0.00 O ATOM 129 CB ARG A 9 18.333 8.382 4.774 1.00 0.00 C ATOM 130 CG ARG A 9 18.895 8.535 3.365 1.00 0.00 C ATOM 131 CD ARG A 9 18.616 7.271 2.546 1.00 0.00 C ATOM 132 NE ARG A 9 19.955 6.817 2.077 1.00 0.00 N ATOM 133 CZ ARG A 9 20.206 6.735 0.798 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.094 7.793 0.043 1.00 0.00 N ATOM 135 NH2 ARG A 9 20.571 5.596 0.274 1.00 0.00 N ATOM 0 H ARG A 9 18.032 5.868 5.643 1.00 0.00 H new ATOM 0 HA ARG A 9 20.338 7.803 5.391 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.358 7.896 4.739 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.184 9.362 5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.445 9.400 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.969 8.718 3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.129 6.507 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.954 7.482 1.706 1.00 0.00 H new ATOM 0 HE ARG A 9 20.676 6.570 2.755 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.811 8.684 0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.290 7.730 -0.956 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.660 4.769 0.864 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.767 5.534 -0.725 1.00 0.00 H new ATOM 149 N PRO A 10 19.988 8.495 7.737 1.00 0.00 N ATOM 150 CA PRO A 10 19.842 8.765 9.189 1.00 0.00 C ATOM 151 C PRO A 10 18.481 9.418 9.480 1.00 0.00 C ATOM 152 O PRO A 10 18.011 9.420 10.601 1.00 0.00 O ATOM 153 CB PRO A 10 21.040 9.668 9.502 1.00 0.00 C ATOM 154 CG PRO A 10 21.416 10.243 8.176 1.00 0.00 C ATOM 155 CD PRO A 10 21.191 9.121 7.195 1.00 0.00 C ATOM 0 HA PRO A 10 19.848 7.873 9.816 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.776 10.449 10.215 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.863 9.102 9.939 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.803 11.111 7.932 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.455 10.574 8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.040 9.488 6.180 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.033 8.430 7.162 1.00 0.00 H new ATOM 163 N ARG A 11 17.824 9.928 8.466 1.00 0.00 N ATOM 164 CA ARG A 11 16.473 10.528 8.660 1.00 0.00 C ATOM 165 C ARG A 11 15.417 9.422 8.679 1.00 0.00 C ATOM 166 O ARG A 11 14.363 9.548 9.270 1.00 0.00 O ATOM 167 CB ARG A 11 16.282 11.444 7.454 1.00 0.00 C ATOM 168 CG ARG A 11 17.203 12.656 7.589 1.00 0.00 C ATOM 169 CD ARG A 11 17.151 13.476 6.301 1.00 0.00 C ATOM 170 NE ARG A 11 15.856 14.209 6.368 1.00 0.00 N ATOM 171 CZ ARG A 11 15.499 14.995 5.388 1.00 0.00 C ATOM 172 NH1 ARG A 11 15.890 16.240 5.375 1.00 0.00 N ATOM 173 NH2 ARG A 11 14.751 14.536 4.423 1.00 0.00 N ATOM 0 H ARG A 11 18.171 9.953 7.507 1.00 0.00 H new ATOM 0 HA ARG A 11 16.379 11.072 9.600 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.505 10.904 6.534 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.243 11.768 7.390 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.895 13.269 8.436 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.225 12.331 7.786 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.993 14.165 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.197 12.834 5.421 1.00 0.00 H new ATOM 0 HE ARG A 11 15.248 14.097 7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.474 16.599 6.130 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.611 16.854 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.445 13.563 4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.472 15.150 3.658 1.00 0.00 H new ATOM 187 N PHE A 12 15.704 8.356 8.004 1.00 0.00 N ATOM 188 CA PHE A 12 14.764 7.205 7.903 1.00 0.00 C ATOM 189 C PHE A 12 15.511 6.100 7.188 1.00 0.00 C ATOM 190 O PHE A 12 16.469 6.375 6.492 1.00 0.00 O ATOM 191 CB PHE A 12 13.654 7.698 7.003 1.00 0.00 C ATOM 192 CG PHE A 12 14.329 8.183 5.759 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.619 7.295 4.723 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.706 9.515 5.674 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.284 7.754 3.586 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.370 9.984 4.545 1.00 0.00 C ATOM 197 CZ PHE A 12 15.661 9.104 3.491 1.00 0.00 C ATOM 0 H PHE A 12 16.580 8.225 7.499 1.00 0.00 H new ATOM 0 HA PHE A 12 14.389 6.851 8.863 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.947 6.899 6.779 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.089 8.499 7.480 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.330 6.257 4.801 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.483 10.190 6.487 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.509 7.072 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.661 11.022 4.480 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.173 9.463 2.610 1.00 0.00 H new ATOM 207 N CYS A 13 15.118 4.879 7.286 1.00 0.00 N ATOM 208 CA CYS A 13 15.884 3.875 6.533 1.00 0.00 C ATOM 209 C CYS A 13 15.173 2.522 6.570 1.00 0.00 C ATOM 210 O CYS A 13 14.724 2.070 7.605 1.00 0.00 O ATOM 211 CB CYS A 13 17.237 3.851 7.251 1.00 0.00 C ATOM 212 SG CYS A 13 18.070 2.254 7.033 1.00 0.00 S ATOM 0 H CYS A 13 14.328 4.538 7.834 1.00 0.00 H new ATOM 0 HA CYS A 13 15.992 4.105 5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.870 4.650 6.865 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.091 4.045 8.314 1.00 0.00 H new ATOM 217 N VAL A 14 15.062 1.885 5.442 1.00 0.00 N ATOM 218 CA VAL A 14 14.372 0.570 5.386 1.00 0.00 C ATOM 219 C VAL A 14 14.748 -0.169 4.098 1.00 0.00 C ATOM 220 O VAL A 14 15.140 0.427 3.111 1.00 0.00 O ATOM 221 CB VAL A 14 12.880 0.915 5.429 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.093 0.036 4.451 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.349 0.697 6.850 1.00 0.00 C ATOM 0 H VAL A 14 15.422 2.221 4.549 1.00 0.00 H new ATOM 0 HA VAL A 14 14.651 -0.093 6.205 1.00 0.00 H new ATOM 0 HB VAL A 14 12.754 1.958 5.140 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.036 0.297 4.497 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.463 0.197 3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.220 -1.012 4.721 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.287 0.942 6.883 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.490 -0.346 7.135 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.891 1.339 7.544 1.00 0.00 H new ATOM 233 N CYS A 15 14.635 -1.464 4.116 1.00 0.00 N ATOM 234 CA CYS A 15 14.982 -2.270 2.908 1.00 0.00 C ATOM 235 C CYS A 15 13.881 -3.295 2.618 1.00 0.00 C ATOM 236 O CYS A 15 13.467 -4.043 3.482 1.00 0.00 O ATOM 237 CB CYS A 15 16.294 -2.977 3.261 1.00 0.00 C ATOM 238 SG CYS A 15 17.617 -2.384 2.175 1.00 0.00 S ATOM 0 H CYS A 15 14.316 -2.006 4.919 1.00 0.00 H new ATOM 0 HA CYS A 15 15.081 -1.651 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.552 -2.787 4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.178 -4.055 3.153 1.00 0.00 H new ATOM 243 N VAL A 16 13.413 -3.334 1.400 1.00 0.00 N ATOM 244 CA VAL A 16 12.347 -4.304 1.020 1.00 0.00 C ATOM 245 C VAL A 16 12.275 -4.410 -0.487 1.00 0.00 C ATOM 246 O VAL A 16 12.280 -3.428 -1.202 1.00 0.00 O ATOM 247 CB VAL A 16 11.019 -3.779 1.590 1.00 0.00 C ATOM 248 CG1 VAL A 16 10.606 -4.653 2.771 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.155 -2.322 2.056 1.00 0.00 C ATOM 0 H VAL A 16 13.728 -2.727 0.643 1.00 0.00 H new ATOM 0 HA VAL A 16 12.558 -5.296 1.419 1.00 0.00 H new ATOM 0 HB VAL A 16 10.263 -3.817 0.806 1.00 0.00 H new ATOM 0 HG11 VAL A 16 9.665 -4.288 3.182 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.481 -5.682 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.377 -4.613 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.201 -1.977 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.917 -2.258 2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.444 -1.696 1.212 1.00 0.00 H new ATOM 259 N GLY A 17 12.212 -5.610 -0.965 1.00 0.00 N ATOM 260 CA GLY A 17 12.144 -5.824 -2.422 1.00 0.00 C ATOM 261 C GLY A 17 11.788 -7.264 -2.666 1.00 0.00 C ATOM 262 O GLY A 17 12.593 -8.153 -2.460 1.00 0.00 O ATOM 0 H GLY A 17 12.205 -6.460 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.398 -5.167 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.100 -5.584 -2.887 1.00 0.00 H new ATOM 266 N ARG A 18 10.591 -7.522 -3.086 1.00 0.00 N ATOM 267 CA ARG A 18 10.223 -8.928 -3.312 1.00 0.00 C ATOM 268 C ARG A 18 8.932 -9.046 -4.131 1.00 0.00 C ATOM 269 O ARG A 18 8.321 -10.102 -4.091 1.00 0.00 O ATOM 270 CB ARG A 18 10.078 -9.509 -1.895 1.00 0.00 C ATOM 271 CG ARG A 18 8.686 -9.219 -1.310 1.00 0.00 C ATOM 272 CD ARG A 18 8.311 -7.744 -1.496 1.00 0.00 C ATOM 273 NE ARG A 18 9.397 -6.976 -0.830 1.00 0.00 N ATOM 274 CZ ARG A 18 9.151 -5.783 -0.363 1.00 0.00 C ATOM 275 NH1 ARG A 18 9.302 -4.738 -1.130 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.747 -5.636 0.869 1.00 0.00 N ATOM 277 OXT ARG A 18 8.577 -8.078 -4.784 1.00 0.00 O ATOM 0 H ARG A 18 9.865 -6.832 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 18 10.965 -9.471 -3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.246 -10.586 -1.923 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.843 -9.084 -1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.944 -9.851 -1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.673 -9.471 -0.250 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.238 -7.487 -2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.342 -7.525 -1.047 1.00 0.00 H new ATOM 0 HE ARG A 18 10.329 -7.380 -0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.612 -4.854 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.110 -3.805 -0.765 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.624 -6.454 1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.555 -4.703 1.235 1.00 0.00 H new TER 291 ARG A 18