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+ -175:sc= -0.0138 (180deg=-0.0824) USER MOD Single : A 7 TYR OH : rot 130:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.499 -8.080 -9.241 1.00 0.00 N ATOM 2 CA ARG A 1 12.068 -8.452 -9.039 1.00 0.00 C ATOM 3 C ARG A 1 11.155 -7.335 -9.551 1.00 0.00 C ATOM 4 O ARG A 1 11.584 -6.446 -10.262 1.00 0.00 O ATOM 5 CB ARG A 1 11.913 -8.622 -7.527 1.00 0.00 C ATOM 6 CG ARG A 1 11.887 -10.112 -7.178 1.00 0.00 C ATOM 7 CD ARG A 1 10.527 -10.704 -7.556 1.00 0.00 C ATOM 8 NE ARG A 1 10.747 -11.372 -8.870 1.00 0.00 N ATOM 9 CZ ARG A 1 9.752 -11.954 -9.480 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.171 -12.990 -8.939 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.335 -11.500 -10.631 1.00 0.00 N ATOM 0 H1 ARG A 1 14.107 -8.879 -8.969 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.659 -7.848 -10.242 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.729 -7.254 -8.653 1.00 0.00 H new ATOM 0 HA ARG A 1 11.795 -9.358 -9.581 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.737 -8.131 -7.009 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.994 -8.143 -7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.683 -10.634 -7.709 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.071 -10.250 -6.113 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.184 -11.415 -6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.766 -9.927 -7.631 1.00 0.00 H new ATOM 0 HE ARG A 1 11.676 -11.374 -9.292 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.495 -13.344 -8.039 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.393 -13.445 -9.416 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.788 -10.690 -11.054 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.557 -11.956 -11.107 1.00 0.00 H new ATOM 27 N GLY A 2 9.900 -7.372 -9.193 1.00 0.00 N ATOM 28 CA GLY A 2 8.957 -6.313 -9.654 1.00 0.00 C ATOM 29 C GLY A 2 9.095 -5.070 -8.768 1.00 0.00 C ATOM 30 O GLY A 2 8.573 -4.018 -9.080 1.00 0.00 O ATOM 0 H GLY A 2 9.486 -8.091 -8.600 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.165 -6.055 -10.692 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.933 -6.685 -9.617 1.00 0.00 H new ATOM 34 N GLY A 3 9.794 -5.180 -7.668 1.00 0.00 N ATOM 35 CA GLY A 3 9.962 -4.005 -6.767 1.00 0.00 C ATOM 36 C GLY A 3 11.177 -4.199 -5.898 1.00 0.00 C ATOM 37 O GLY A 3 11.251 -5.126 -5.114 1.00 0.00 O ATOM 0 H GLY A 3 10.256 -6.034 -7.356 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.067 -3.095 -7.357 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.075 -3.882 -6.146 1.00 0.00 H new ATOM 41 N ARG A 4 12.116 -3.308 -5.994 1.00 0.00 N ATOM 42 CA ARG A 4 13.293 -3.427 -5.134 1.00 0.00 C ATOM 43 C ARG A 4 13.475 -2.104 -4.419 1.00 0.00 C ATOM 44 O ARG A 4 13.900 -1.123 -4.998 1.00 0.00 O ATOM 45 CB ARG A 4 14.486 -3.707 -6.052 1.00 0.00 C ATOM 46 CG ARG A 4 14.202 -4.923 -6.948 1.00 0.00 C ATOM 47 CD ARG A 4 13.325 -4.535 -8.154 1.00 0.00 C ATOM 48 NE ARG A 4 13.619 -3.103 -8.450 1.00 0.00 N ATOM 49 CZ ARG A 4 14.346 -2.785 -9.485 1.00 0.00 C ATOM 50 NH1 ARG A 4 15.283 -1.884 -9.373 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.136 -3.369 -10.633 1.00 0.00 N ATOM 0 H ARG A 4 12.111 -2.511 -6.630 1.00 0.00 H new ATOM 0 HA ARG A 4 13.195 -4.223 -4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.690 -2.832 -6.670 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.378 -3.890 -5.453 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.143 -5.346 -7.300 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.703 -5.698 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.551 -5.163 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.268 -4.675 -7.926 1.00 0.00 H new ATOM 0 HE ARG A 4 13.251 -2.371 -7.842 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.447 -1.428 -8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.851 -1.636 -10.183 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.404 -4.074 -10.720 1.00 0.00 H new ATOM 0 HH22 ARG A 4 14.704 -3.121 -11.443 1.00 0.00 H new ATOM 65 N LEU A 5 13.151 -2.068 -3.170 1.00 0.00 N ATOM 66 CA LEU A 5 13.293 -0.814 -2.411 1.00 0.00 C ATOM 67 C LEU A 5 14.339 -1.006 -1.327 1.00 0.00 C ATOM 68 O LEU A 5 14.144 -1.724 -0.368 1.00 0.00 O ATOM 69 CB LEU A 5 11.907 -0.558 -1.810 1.00 0.00 C ATOM 70 CG LEU A 5 10.857 -0.424 -2.929 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.395 0.466 -4.052 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.518 -1.805 -3.504 1.00 0.00 C ATOM 0 H LEU A 5 12.791 -2.860 -2.638 1.00 0.00 H new ATOM 0 HA LEU A 5 13.617 0.027 -3.024 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.635 -1.376 -1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.926 0.351 -1.209 1.00 0.00 H new ATOM 0 HG LEU A 5 9.958 0.025 -2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.645 0.554 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.622 1.455 -3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.302 0.023 -4.464 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.775 -1.698 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.420 -2.260 -3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.118 -2.440 -2.714 1.00 0.00 H new ATOM 84 N CYS A 6 15.445 -0.358 -1.484 1.00 0.00 N ATOM 85 CA CYS A 6 16.537 -0.479 -0.475 1.00 0.00 C ATOM 86 C CYS A 6 17.318 0.821 -0.393 1.00 0.00 C ATOM 87 O CYS A 6 17.869 1.308 -1.362 1.00 0.00 O ATOM 88 CB CYS A 6 17.425 -1.630 -0.955 1.00 0.00 C ATOM 89 SG CYS A 6 17.323 -3.008 0.218 1.00 0.00 S ATOM 0 H CYS A 6 15.650 0.258 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 6 16.150 -0.677 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 6 17.109 -1.958 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.457 -1.292 -1.046 1.00 0.00 H new ATOM 94 N TYR A 7 17.334 1.390 0.769 1.00 0.00 N ATOM 95 CA TYR A 7 18.027 2.671 0.987 1.00 0.00 C ATOM 96 C TYR A 7 18.105 2.904 2.473 1.00 0.00 C ATOM 97 O TYR A 7 17.370 2.333 3.258 1.00 0.00 O ATOM 98 CB TYR A 7 17.154 3.729 0.346 1.00 0.00 C ATOM 99 CG TYR A 7 15.790 3.251 0.386 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.135 3.176 1.595 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.205 2.868 -0.789 1.00 0.00 C ATOM 102 CE1 TYR A 7 13.842 2.704 1.630 1.00 0.00 C ATOM 103 CE2 TYR A 7 13.915 2.393 -0.787 1.00 0.00 C ATOM 104 CZ TYR A 7 13.209 2.305 0.431 1.00 0.00 C ATOM 105 OH TYR A 7 11.914 1.830 0.452 1.00 0.00 O ATOM 0 H TYR A 7 16.882 1.007 1.599 1.00 0.00 H new ATOM 0 HA TYR A 7 19.033 2.688 0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.244 4.675 0.880 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.466 3.912 -0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.629 3.484 2.505 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.755 2.938 -1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.314 2.639 2.570 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.446 2.089 -1.711 1.00 0.00 H new ATOM 0 HH TYR A 7 11.382 2.302 -0.222 1.00 0.00 H new ATOM 115 N CYS A 8 18.992 3.727 2.852 1.00 0.00 N ATOM 116 CA CYS A 8 19.162 4.018 4.293 1.00 0.00 C ATOM 117 C CYS A 8 19.660 5.444 4.518 1.00 0.00 C ATOM 118 O CYS A 8 20.712 5.849 4.065 1.00 0.00 O ATOM 119 CB CYS A 8 20.178 2.997 4.745 1.00 0.00 C ATOM 120 SG CYS A 8 20.094 2.798 6.541 1.00 0.00 S ATOM 0 H CYS A 8 19.626 4.228 2.230 1.00 0.00 H new ATOM 0 HA CYS A 8 18.227 3.954 4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.989 2.042 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.179 3.313 4.452 1.00 0.00 H new ATOM 125 N ARG A 9 18.870 6.194 5.213 1.00 0.00 N ATOM 126 CA ARG A 9 19.178 7.613 5.520 1.00 0.00 C ATOM 127 C ARG A 9 19.059 7.841 7.029 1.00 0.00 C ATOM 128 O ARG A 9 18.135 7.359 7.647 1.00 0.00 O ATOM 129 CB ARG A 9 18.114 8.407 4.777 1.00 0.00 C ATOM 130 CG ARG A 9 18.526 8.559 3.315 1.00 0.00 C ATOM 131 CD ARG A 9 18.197 7.279 2.542 1.00 0.00 C ATOM 132 NE ARG A 9 19.493 6.853 1.944 1.00 0.00 N ATOM 133 CZ ARG A 9 19.580 6.635 0.660 1.00 0.00 C ATOM 134 NH1 ARG A 9 18.972 7.428 -0.180 1.00 0.00 N ATOM 135 NH2 ARG A 9 20.278 5.625 0.215 1.00 0.00 N ATOM 0 H ARG A 9 17.983 5.870 5.599 1.00 0.00 H new ATOM 0 HA ARG A 9 20.185 7.905 5.223 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.152 7.899 4.845 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.990 9.388 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.006 9.407 2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.594 8.769 3.249 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.794 6.511 3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.448 7.463 1.772 1.00 0.00 H new ATOM 0 HE ARG A 9 20.313 6.732 2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.429 8.218 0.167 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.040 7.257 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.755 5.006 0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.346 5.455 -0.788 1.00 0.00 H new ATOM 149 N PRO A 10 19.995 8.555 7.594 1.00 0.00 N ATOM 150 CA PRO A 10 19.957 8.807 9.056 1.00 0.00 C ATOM 151 C PRO A 10 18.608 9.425 9.465 1.00 0.00 C ATOM 152 O PRO A 10 18.260 9.458 10.628 1.00 0.00 O ATOM 153 CB PRO A 10 21.152 9.740 9.284 1.00 0.00 C ATOM 154 CG PRO A 10 21.406 10.340 7.942 1.00 0.00 C ATOM 155 CD PRO A 10 21.128 9.231 6.963 1.00 0.00 C ATOM 0 HA PRO A 10 20.033 7.908 9.667 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.924 10.505 10.026 1.00 0.00 H new ATOM 0 HB3 PRO A 10 22.022 9.192 9.647 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.757 11.197 7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.433 10.695 7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.877 9.612 5.973 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.984 8.568 6.842 1.00 0.00 H new ATOM 163 N ARG A 11 17.829 9.872 8.509 1.00 0.00 N ATOM 164 CA ARG A 11 16.485 10.436 8.830 1.00 0.00 C ATOM 165 C ARG A 11 15.453 9.305 8.862 1.00 0.00 C ATOM 166 O ARG A 11 14.425 9.389 9.504 1.00 0.00 O ATOM 167 CB ARG A 11 16.186 11.426 7.701 1.00 0.00 C ATOM 168 CG ARG A 11 16.709 12.816 8.083 1.00 0.00 C ATOM 169 CD ARG A 11 18.235 12.785 8.199 1.00 0.00 C ATOM 170 NE ARG A 11 18.725 12.508 6.821 1.00 0.00 N ATOM 171 CZ ARG A 11 19.471 13.384 6.205 1.00 0.00 C ATOM 172 NH1 ARG A 11 20.471 13.945 6.831 1.00 0.00 N ATOM 173 NH2 ARG A 11 19.219 13.700 4.964 1.00 0.00 N ATOM 0 H ARG A 11 18.069 9.869 7.518 1.00 0.00 H new ATOM 0 HA ARG A 11 16.452 10.927 9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.656 11.091 6.776 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.113 11.469 7.516 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.407 13.546 7.332 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.270 13.132 9.029 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.621 13.734 8.571 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.561 12.013 8.896 1.00 0.00 H new ATOM 0 HE ARG A 11 18.478 11.633 6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.669 13.698 7.801 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.054 14.630 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.438 13.262 4.475 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.803 14.385 4.483 1.00 0.00 H new ATOM 187 N PHE A 12 15.733 8.262 8.146 1.00 0.00 N ATOM 188 CA PHE A 12 14.814 7.091 8.059 1.00 0.00 C ATOM 189 C PHE A 12 15.548 6.024 7.272 1.00 0.00 C ATOM 190 O PHE A 12 16.458 6.342 6.532 1.00 0.00 O ATOM 191 CB PHE A 12 13.648 7.580 7.233 1.00 0.00 C ATOM 192 CG PHE A 12 14.245 8.116 5.971 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.496 7.265 4.893 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.588 9.456 5.907 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.088 7.772 3.737 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.179 9.974 4.760 1.00 0.00 C ATOM 197 CZ PHE A 12 15.430 9.133 3.665 1.00 0.00 C ATOM 0 H PHE A 12 16.587 8.164 7.598 1.00 0.00 H new ATOM 0 HA PHE A 12 14.498 6.702 9.027 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.950 6.770 7.023 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.090 8.353 7.762 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.233 6.219 4.954 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.396 10.101 6.751 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.283 7.120 2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.444 11.020 4.712 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.885 9.531 2.770 1.00 0.00 H new ATOM 207 N CYS A 13 15.191 4.790 7.359 1.00 0.00 N ATOM 208 CA CYS A 13 15.939 3.825 6.537 1.00 0.00 C ATOM 209 C CYS A 13 15.256 2.454 6.554 1.00 0.00 C ATOM 210 O CYS A 13 14.872 1.949 7.590 1.00 0.00 O ATOM 211 CB CYS A 13 17.320 3.806 7.195 1.00 0.00 C ATOM 212 SG CYS A 13 18.182 2.242 6.879 1.00 0.00 S ATOM 0 H CYS A 13 14.442 4.415 7.941 1.00 0.00 H new ATOM 0 HA CYS A 13 15.993 4.091 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.917 4.635 6.816 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.215 3.955 8.270 1.00 0.00 H new ATOM 217 N VAL A 14 15.102 1.857 5.405 1.00 0.00 N ATOM 218 CA VAL A 14 14.442 0.522 5.331 1.00 0.00 C ATOM 219 C VAL A 14 14.835 -0.194 4.038 1.00 0.00 C ATOM 220 O VAL A 14 15.204 0.418 3.054 1.00 0.00 O ATOM 221 CB VAL A 14 12.937 0.816 5.378 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.222 0.194 4.171 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.347 0.240 6.666 1.00 0.00 C ATOM 0 H VAL A 14 15.406 2.238 4.509 1.00 0.00 H new ATOM 0 HA VAL A 14 14.742 -0.137 6.146 1.00 0.00 H new ATOM 0 HB VAL A 14 12.794 1.896 5.350 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.156 0.415 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.632 0.610 3.251 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.369 -0.886 4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.278 0.448 6.701 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.508 -0.838 6.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.834 0.699 7.526 1.00 0.00 H new ATOM 233 N CYS A 15 14.751 -1.491 4.045 1.00 0.00 N ATOM 234 CA CYS A 15 15.109 -2.279 2.827 1.00 0.00 C ATOM 235 C CYS A 15 14.076 -3.386 2.588 1.00 0.00 C ATOM 236 O CYS A 15 13.791 -4.184 3.458 1.00 0.00 O ATOM 237 CB CYS A 15 16.484 -2.885 3.126 1.00 0.00 C ATOM 238 SG CYS A 15 17.723 -2.169 2.014 1.00 0.00 S ATOM 0 H CYS A 15 14.448 -2.047 4.845 1.00 0.00 H new ATOM 0 HA CYS A 15 15.126 -1.659 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.759 -2.693 4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.450 -3.967 3.000 1.00 0.00 H new ATOM 243 N VAL A 16 13.522 -3.435 1.408 1.00 0.00 N ATOM 244 CA VAL A 16 12.514 -4.479 1.082 1.00 0.00 C ATOM 245 C VAL A 16 12.309 -4.538 -0.415 1.00 0.00 C ATOM 246 O VAL A 16 12.233 -3.533 -1.094 1.00 0.00 O ATOM 247 CB VAL A 16 11.205 -4.092 1.789 1.00 0.00 C ATOM 248 CG1 VAL A 16 11.008 -4.989 3.010 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.237 -2.622 2.232 1.00 0.00 C ATOM 0 H VAL A 16 13.729 -2.787 0.648 1.00 0.00 H new ATOM 0 HA VAL A 16 12.846 -5.462 1.416 1.00 0.00 H new ATOM 0 HB VAL A 16 10.378 -4.224 1.091 1.00 0.00 H new ATOM 0 HG11 VAL A 16 10.081 -4.718 3.515 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.957 -6.030 2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 16 11.845 -4.859 3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.300 -2.372 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 16 12.067 -2.468 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.367 -1.982 1.359 1.00 0.00 H new ATOM 259 N GLY A 17 12.216 -5.720 -0.923 1.00 0.00 N ATOM 260 CA GLY A 17 12.011 -5.893 -2.372 1.00 0.00 C ATOM 261 C GLY A 17 11.601 -7.318 -2.617 1.00 0.00 C ATOM 262 O GLY A 17 12.405 -8.228 -2.534 1.00 0.00 O ATOM 0 H GLY A 17 12.274 -6.587 -0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.243 -5.208 -2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.926 -5.661 -2.917 1.00 0.00 H new ATOM 266 N ARG A 18 10.358 -7.536 -2.901 1.00 0.00 N ATOM 267 CA ARG A 18 9.924 -8.922 -3.130 1.00 0.00 C ATOM 268 C ARG A 18 8.525 -8.973 -3.756 1.00 0.00 C ATOM 269 O ARG A 18 8.055 -7.934 -4.190 1.00 0.00 O ATOM 270 CB ARG A 18 9.976 -9.570 -1.735 1.00 0.00 C ATOM 271 CG ARG A 18 8.731 -9.218 -0.915 1.00 0.00 C ATOM 272 CD ARG A 18 8.697 -7.716 -0.648 1.00 0.00 C ATOM 273 NE ARG A 18 7.804 -7.170 -1.704 1.00 0.00 N ATOM 274 CZ ARG A 18 7.765 -5.884 -1.925 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.797 -5.431 -3.147 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.694 -5.052 -0.922 1.00 0.00 N ATOM 277 OXT ARG A 18 7.951 -10.048 -3.789 1.00 0.00 O ATOM 0 H ARG A 18 9.634 -6.822 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 18 10.558 -9.453 -3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.054 -10.652 -1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.869 -9.234 -1.208 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.832 -9.522 -1.452 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.739 -9.764 0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.312 -7.499 0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.694 -7.280 -0.707 1.00 0.00 H new ATOM 0 HE ARG A 18 7.222 -7.800 -2.256 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.853 -6.081 -3.931 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.766 -4.426 -3.319 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.669 -5.407 0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.664 -4.047 -1.094 1.00 0.00 H new TER 291 ARG A 18