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+ -159:sc= 0.00356 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.017 -7.113 -12.333 1.00 0.00 N ATOM 2 CA ARG A 1 11.543 -7.771 -11.081 1.00 0.00 C ATOM 3 C ARG A 1 10.195 -7.182 -10.652 1.00 0.00 C ATOM 4 O ARG A 1 9.452 -6.655 -11.457 1.00 0.00 O ATOM 5 CB ARG A 1 12.620 -7.464 -10.040 1.00 0.00 C ATOM 6 CG ARG A 1 12.891 -8.712 -9.198 1.00 0.00 C ATOM 7 CD ARG A 1 14.235 -8.565 -8.481 1.00 0.00 C ATOM 8 NE ARG A 1 15.181 -9.414 -9.255 1.00 0.00 N ATOM 9 CZ ARG A 1 16.445 -9.098 -9.314 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.066 -9.100 -10.462 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.088 -8.777 -8.225 1.00 0.00 N ATOM 0 H1 ARG A 1 12.711 -7.726 -12.806 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.209 -6.951 -12.967 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.462 -6.202 -12.100 1.00 0.00 H new ATOM 0 HA ARG A 1 11.394 -8.843 -11.208 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.536 -7.141 -10.534 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.297 -6.644 -9.399 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.092 -8.852 -8.470 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.901 -9.597 -9.834 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.561 -7.525 -8.464 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.167 -8.894 -7.444 1.00 0.00 H new ATOM 0 HE ARG A 1 14.840 -10.244 -9.740 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.563 -9.349 -11.314 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.055 -8.853 -10.508 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.602 -8.773 -7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.077 -8.530 -8.271 1.00 0.00 H new ATOM 27 N GLY A 2 9.875 -7.268 -9.387 1.00 0.00 N ATOM 28 CA GLY A 2 8.579 -6.714 -8.904 1.00 0.00 C ATOM 29 C GLY A 2 8.825 -5.389 -8.179 1.00 0.00 C ATOM 30 O GLY A 2 8.130 -4.415 -8.395 1.00 0.00 O ATOM 0 H GLY A 2 10.457 -7.699 -8.668 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.902 -6.560 -9.744 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.097 -7.424 -8.232 1.00 0.00 H new ATOM 34 N GLY A 3 9.808 -5.346 -7.321 1.00 0.00 N ATOM 35 CA GLY A 3 10.100 -4.086 -6.580 1.00 0.00 C ATOM 36 C GLY A 3 11.297 -4.287 -5.688 1.00 0.00 C ATOM 37 O GLY A 3 11.343 -5.203 -4.890 1.00 0.00 O ATOM 0 H GLY A 3 10.422 -6.130 -7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.290 -3.275 -7.283 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.235 -3.795 -5.984 1.00 0.00 H new ATOM 41 N ARG A 4 12.258 -3.415 -5.781 1.00 0.00 N ATOM 42 CA ARG A 4 13.415 -3.547 -4.900 1.00 0.00 C ATOM 43 C ARG A 4 13.646 -2.209 -4.228 1.00 0.00 C ATOM 44 O ARG A 4 14.144 -1.274 -4.826 1.00 0.00 O ATOM 45 CB ARG A 4 14.606 -3.912 -5.791 1.00 0.00 C ATOM 46 CG ARG A 4 14.286 -5.163 -6.625 1.00 0.00 C ATOM 47 CD ARG A 4 13.453 -4.806 -7.870 1.00 0.00 C ATOM 48 NE ARG A 4 13.811 -3.403 -8.232 1.00 0.00 N ATOM 49 CZ ARG A 4 14.639 -3.173 -9.213 1.00 0.00 C ATOM 50 NH1 ARG A 4 14.389 -2.217 -10.066 1.00 0.00 N ATOM 51 NH2 ARG A 4 15.716 -3.898 -9.344 1.00 0.00 N ATOM 0 H ARG A 4 12.281 -2.627 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 4 13.272 -4.308 -4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.844 -3.078 -6.451 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.487 -4.093 -5.175 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.214 -5.646 -6.932 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.740 -5.881 -6.013 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.673 -5.487 -8.692 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.387 -4.893 -7.661 1.00 0.00 H new ATOM 0 HE ARG A 4 13.408 -2.624 -7.712 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.547 -1.651 -9.965 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.036 -2.036 -10.834 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.911 -4.646 -8.679 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.363 -3.717 -10.112 1.00 0.00 H new ATOM 65 N LEU A 5 13.290 -2.114 -2.991 1.00 0.00 N ATOM 66 CA LEU A 5 13.482 -0.847 -2.266 1.00 0.00 C ATOM 67 C LEU A 5 14.459 -1.077 -1.127 1.00 0.00 C ATOM 68 O LEU A 5 14.167 -1.743 -0.156 1.00 0.00 O ATOM 69 CB LEU A 5 12.091 -0.476 -1.740 1.00 0.00 C ATOM 70 CG LEU A 5 11.097 -0.327 -2.906 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.732 0.481 -4.040 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.693 -1.708 -3.437 1.00 0.00 C ATOM 0 H LEU A 5 12.870 -2.867 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 5 13.890 -0.050 -2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.740 -1.244 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.145 0.457 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 5 10.212 0.194 -2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.020 0.580 -4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.004 1.471 -3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.626 -0.032 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.990 -1.589 -4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.579 -2.236 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.222 -2.281 -2.638 1.00 0.00 H new ATOM 84 N CYS A 6 15.619 -0.522 -1.253 1.00 0.00 N ATOM 85 CA CYS A 6 16.653 -0.690 -0.189 1.00 0.00 C ATOM 86 C CYS A 6 17.517 0.553 -0.096 1.00 0.00 C ATOM 87 O CYS A 6 18.159 0.966 -1.041 1.00 0.00 O ATOM 88 CB CYS A 6 17.483 -1.907 -0.604 1.00 0.00 C ATOM 89 SG CYS A 6 17.210 -3.263 0.565 1.00 0.00 S ATOM 0 H CYS A 6 15.907 0.047 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 6 16.206 -0.836 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.207 -2.221 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.541 -1.645 -0.631 1.00 0.00 H new ATOM 94 N TYR A 7 17.503 1.163 1.047 1.00 0.00 N ATOM 95 CA TYR A 7 18.273 2.399 1.262 1.00 0.00 C ATOM 96 C TYR A 7 18.270 2.699 2.737 1.00 0.00 C ATOM 97 O TYR A 7 17.448 2.213 3.493 1.00 0.00 O ATOM 98 CB TYR A 7 17.525 3.487 0.519 1.00 0.00 C ATOM 99 CG TYR A 7 16.127 3.115 0.499 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.581 2.716 -0.690 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.402 3.153 1.668 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.260 2.339 -0.743 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.075 2.782 1.647 1.00 0.00 C ATOM 104 CZ TYR A 7 13.483 2.368 0.433 1.00 0.00 C ATOM 105 OH TYR A 7 12.154 1.994 0.400 1.00 0.00 O ATOM 0 H TYR A 7 16.975 0.845 1.860 1.00 0.00 H new ATOM 0 HA TYR A 7 19.303 2.320 0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.659 4.450 1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.909 3.592 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.186 2.697 -1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.867 3.469 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.821 2.023 -1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.490 2.808 2.555 1.00 0.00 H new ATOM 0 HH TYR A 7 11.770 2.073 1.298 1.00 0.00 H new ATOM 115 N CYS A 8 19.179 3.485 3.142 1.00 0.00 N ATOM 116 CA CYS A 8 19.263 3.838 4.577 1.00 0.00 C ATOM 117 C CYS A 8 19.834 5.240 4.778 1.00 0.00 C ATOM 118 O CYS A 8 20.957 5.545 4.427 1.00 0.00 O ATOM 119 CB CYS A 8 20.170 2.783 5.160 1.00 0.00 C ATOM 120 SG CYS A 8 19.961 2.724 6.956 1.00 0.00 S ATOM 0 H CYS A 8 19.887 3.914 2.546 1.00 0.00 H new ATOM 0 HA CYS A 8 18.285 3.859 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.939 1.811 4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.208 3.005 4.912 1.00 0.00 H new ATOM 125 N ARG A 9 19.029 6.079 5.340 1.00 0.00 N ATOM 126 CA ARG A 9 19.398 7.490 5.609 1.00 0.00 C ATOM 127 C ARG A 9 19.070 7.823 7.067 1.00 0.00 C ATOM 128 O ARG A 9 18.035 7.431 7.562 1.00 0.00 O ATOM 129 CB ARG A 9 18.522 8.303 4.667 1.00 0.00 C ATOM 130 CG ARG A 9 19.195 8.376 3.300 1.00 0.00 C ATOM 131 CD ARG A 9 18.916 7.096 2.510 1.00 0.00 C ATOM 132 NE ARG A 9 20.264 6.564 2.162 1.00 0.00 N ATOM 133 CZ ARG A 9 20.594 6.372 0.912 1.00 0.00 C ATOM 134 NH1 ARG A 9 21.828 6.554 0.529 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.692 5.998 0.045 1.00 0.00 N ATOM 0 H ARG A 9 18.085 5.835 5.639 1.00 0.00 H new ATOM 0 HA ARG A 9 20.458 7.694 5.454 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.538 7.843 4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 9 18.370 9.306 5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.825 9.241 2.749 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.270 8.511 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.349 6.380 3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.329 7.303 1.615 1.00 0.00 H new ATOM 0 HE ARG A 9 20.932 6.349 2.902 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.534 6.846 1.205 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.087 6.404 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.727 5.855 0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.953 5.849 -0.930 1.00 0.00 H new ATOM 149 N PRO A 10 19.955 8.516 7.732 1.00 0.00 N ATOM 150 CA PRO A 10 19.710 8.860 9.155 1.00 0.00 C ATOM 151 C PRO A 10 18.345 9.552 9.308 1.00 0.00 C ATOM 152 O PRO A 10 17.787 9.614 10.384 1.00 0.00 O ATOM 153 CB PRO A 10 20.902 9.755 9.510 1.00 0.00 C ATOM 154 CG PRO A 10 21.387 10.256 8.189 1.00 0.00 C ATOM 155 CD PRO A 10 21.207 9.092 7.249 1.00 0.00 C ATOM 0 HA PRO A 10 19.651 8.003 9.826 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.604 10.576 10.163 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.678 9.197 10.034 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.814 11.123 7.860 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.431 10.565 8.242 1.00 0.00 H new ATOM 0 HD2 PRO A 10 21.137 9.412 6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 10 22.034 8.385 7.310 1.00 0.00 H new ATOM 163 N ARG A 11 17.786 10.028 8.221 1.00 0.00 N ATOM 164 CA ARG A 11 16.440 10.662 8.273 1.00 0.00 C ATOM 165 C ARG A 11 15.363 9.574 8.284 1.00 0.00 C ATOM 166 O ARG A 11 14.277 9.747 8.799 1.00 0.00 O ATOM 167 CB ARG A 11 16.359 11.503 6.997 1.00 0.00 C ATOM 168 CG ARG A 11 17.403 12.620 7.053 1.00 0.00 C ATOM 169 CD ARG A 11 17.032 13.617 8.152 1.00 0.00 C ATOM 170 NE ARG A 11 16.311 14.713 7.450 1.00 0.00 N ATOM 171 CZ ARG A 11 16.704 15.949 7.591 1.00 0.00 C ATOM 172 NH1 ARG A 11 16.155 16.710 8.498 1.00 0.00 N ATOM 173 NH2 ARG A 11 17.647 16.425 6.824 1.00 0.00 N ATOM 0 H ARG A 11 18.212 10.002 7.295 1.00 0.00 H new ATOM 0 HA ARG A 11 16.287 11.270 9.165 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.531 10.874 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.361 11.929 6.892 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.390 12.200 7.248 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.458 13.129 6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.402 13.152 8.910 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.920 13.991 8.661 1.00 0.00 H new ATOM 0 HE ARG A 11 15.509 14.498 6.858 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.418 16.339 9.097 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.463 17.676 8.608 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.076 15.831 6.115 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.955 17.391 6.934 1.00 0.00 H new ATOM 187 N PHE A 12 15.675 8.465 7.692 1.00 0.00 N ATOM 188 CA PHE A 12 14.723 7.322 7.599 1.00 0.00 C ATOM 189 C PHE A 12 15.496 6.168 6.994 1.00 0.00 C ATOM 190 O PHE A 12 16.494 6.390 6.340 1.00 0.00 O ATOM 191 CB PHE A 12 13.677 7.776 6.606 1.00 0.00 C ATOM 192 CG PHE A 12 14.432 8.179 5.379 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.827 9.499 5.235 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.776 7.225 4.419 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.563 9.892 4.122 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.512 7.608 3.299 1.00 0.00 C ATOM 197 CZ PHE A 12 15.909 8.947 3.145 1.00 0.00 C ATOM 0 H PHE A 12 16.579 8.293 7.253 1.00 0.00 H new ATOM 0 HA PHE A 12 14.284 7.029 8.553 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.972 6.974 6.386 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.098 8.611 7.001 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.563 10.225 5.989 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.473 6.196 4.544 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.867 10.922 4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.777 6.876 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 12 16.478 9.247 2.278 1.00 0.00 H new ATOM 207 N CYS A 13 15.078 4.956 7.140 1.00 0.00 N ATOM 208 CA CYS A 13 15.873 3.902 6.488 1.00 0.00 C ATOM 209 C CYS A 13 15.151 2.558 6.570 1.00 0.00 C ATOM 210 O CYS A 13 14.695 2.146 7.619 1.00 0.00 O ATOM 211 CB CYS A 13 17.192 3.910 7.267 1.00 0.00 C ATOM 212 SG CYS A 13 18.004 2.288 7.205 1.00 0.00 S ATOM 0 H CYS A 13 14.254 4.656 7.661 1.00 0.00 H new ATOM 0 HA CYS A 13 16.033 4.070 5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.857 4.668 6.853 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.002 4.185 8.305 1.00 0.00 H new ATOM 217 N VAL A 14 15.041 1.881 5.464 1.00 0.00 N ATOM 218 CA VAL A 14 14.343 0.568 5.454 1.00 0.00 C ATOM 219 C VAL A 14 14.710 -0.212 4.186 1.00 0.00 C ATOM 220 O VAL A 14 15.097 0.352 3.178 1.00 0.00 O ATOM 221 CB VAL A 14 12.856 0.928 5.491 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.037 -0.080 4.680 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.373 0.922 6.942 1.00 0.00 C ATOM 0 H VAL A 14 15.407 2.182 4.561 1.00 0.00 H new ATOM 0 HA VAL A 14 14.619 -0.073 6.291 1.00 0.00 H new ATOM 0 HB VAL A 14 12.723 1.918 5.055 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.982 0.193 4.719 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.376 -0.074 3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.169 -1.077 5.099 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.314 1.178 6.974 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.520 -0.070 7.370 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.941 1.653 7.517 1.00 0.00 H new ATOM 233 N CYS A 15 14.591 -1.508 4.242 1.00 0.00 N ATOM 234 CA CYS A 15 14.928 -2.348 3.056 1.00 0.00 C ATOM 235 C CYS A 15 13.820 -3.373 2.797 1.00 0.00 C ATOM 236 O CYS A 15 13.528 -4.214 3.623 1.00 0.00 O ATOM 237 CB CYS A 15 16.231 -3.059 3.419 1.00 0.00 C ATOM 238 SG CYS A 15 17.577 -2.444 2.375 1.00 0.00 S ATOM 0 H CYS A 15 14.273 -2.026 5.061 1.00 0.00 H new ATOM 0 HA CYS A 15 15.029 -1.749 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.467 -2.891 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.118 -4.135 3.286 1.00 0.00 H new ATOM 243 N VAL A 16 13.216 -3.304 1.646 1.00 0.00 N ATOM 244 CA VAL A 16 12.129 -4.262 1.287 1.00 0.00 C ATOM 245 C VAL A 16 12.052 -4.387 -0.222 1.00 0.00 C ATOM 246 O VAL A 16 11.857 -3.419 -0.930 1.00 0.00 O ATOM 247 CB VAL A 16 10.835 -3.657 1.850 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.639 -4.538 1.466 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.925 -3.569 3.376 1.00 0.00 C ATOM 0 H VAL A 16 13.431 -2.615 0.926 1.00 0.00 H new ATOM 0 HA VAL A 16 12.302 -5.259 1.693 1.00 0.00 H new ATOM 0 HB VAL A 16 10.701 -2.659 1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.724 -4.104 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.565 -4.599 0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.777 -5.538 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.004 -3.139 3.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.066 -4.567 3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.769 -2.938 3.655 1.00 0.00 H new ATOM 259 N GLY A 17 12.204 -5.575 -0.719 1.00 0.00 N ATOM 260 CA GLY A 17 12.143 -5.769 -2.176 1.00 0.00 C ATOM 261 C GLY A 17 11.996 -7.238 -2.449 1.00 0.00 C ATOM 262 O GLY A 17 12.920 -8.007 -2.268 1.00 0.00 O ATOM 0 H GLY A 17 12.368 -6.420 -0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.302 -5.218 -2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.046 -5.383 -2.649 1.00 0.00 H new ATOM 266 N ARG A 18 10.844 -7.653 -2.868 1.00 0.00 N ATOM 267 CA ARG A 18 10.677 -9.089 -3.123 1.00 0.00 C ATOM 268 C ARG A 18 9.449 -9.360 -4.001 1.00 0.00 C ATOM 269 O ARG A 18 8.974 -10.483 -3.989 1.00 0.00 O ATOM 270 CB ARG A 18 10.539 -9.703 -1.729 1.00 0.00 C ATOM 271 CG ARG A 18 9.195 -9.310 -1.101 1.00 0.00 C ATOM 272 CD ARG A 18 9.312 -7.931 -0.448 1.00 0.00 C ATOM 273 NE ARG A 18 10.606 -7.965 0.285 1.00 0.00 N ATOM 274 CZ ARG A 18 10.636 -8.332 1.537 1.00 0.00 C ATOM 275 NH1 ARG A 18 9.840 -7.767 2.403 1.00 0.00 N ATOM 276 NH2 ARG A 18 11.462 -9.265 1.923 1.00 0.00 N ATOM 277 OXT ARG A 18 9.008 -8.439 -4.668 1.00 0.00 O ATOM 0 H ARG A 18 10.026 -7.068 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 18 11.513 -9.519 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.614 -10.789 -1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.357 -9.365 -1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.417 -9.296 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.900 -10.051 -0.358 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.302 -7.138 -1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.479 -7.742 0.229 1.00 0.00 H new ATOM 0 HE ARG A 18 11.469 -7.702 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.194 -7.038 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.864 -8.055 3.381 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.084 -9.707 1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.486 -9.552 2.901 1.00 0.00 H new TER 291 ARG A 18