USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0.577 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.390 6.651 -6.834 1.00 0.61 N ATOM 2 CA ARG A 1 10.983 5.294 -7.048 1.00 0.56 C ATOM 3 C ARG A 1 11.043 4.540 -5.703 1.00 0.40 C ATOM 4 O ARG A 1 12.097 4.397 -5.101 1.00 0.43 O ATOM 5 CB ARG A 1 12.395 5.451 -7.640 1.00 0.73 C ATOM 6 CG ARG A 1 13.028 4.073 -7.865 1.00 0.81 C ATOM 7 CD ARG A 1 14.352 3.991 -7.103 1.00 0.81 C ATOM 8 NE ARG A 1 14.737 2.554 -6.929 1.00 0.89 N ATOM 9 CZ ARG A 1 14.349 1.864 -5.885 1.00 0.83 C ATOM 10 NH1 ARG A 1 13.516 2.363 -5.018 1.00 0.69 N ATOM 11 NH2 ARG A 1 14.805 0.662 -5.712 1.00 1.03 N ATOM 0 H1 ARG A 1 10.350 7.159 -7.741 1.00 0.61 H new ATOM 0 H2 ARG A 1 9.429 6.553 -6.449 1.00 0.61 H new ATOM 0 H3 ARG A 1 10.979 7.185 -6.164 1.00 0.61 H new ATOM 0 HA ARG A 1 10.367 4.721 -7.741 1.00 0.56 H new ATOM 0 HB2 ARG A 1 12.344 5.995 -8.583 1.00 0.73 H new ATOM 0 HB3 ARG A 1 13.017 6.040 -6.966 1.00 0.73 H new ATOM 0 HG2 ARG A 1 12.351 3.290 -7.525 1.00 0.81 H new ATOM 0 HG3 ARG A 1 13.197 3.908 -8.929 1.00 0.81 H new ATOM 0 HD2 ARG A 1 15.131 4.524 -7.647 1.00 0.81 H new ATOM 0 HD3 ARG A 1 14.255 4.473 -6.130 1.00 0.81 H new ATOM 0 HE ARG A 1 15.314 2.103 -7.639 1.00 0.89 H new ATOM 0 HH11 ARG A 1 13.153 3.308 -5.145 1.00 0.69 H new ATOM 0 HH12 ARG A 1 13.226 1.809 -4.212 1.00 0.69 H new ATOM 0 HH21 ARG A 1 15.459 0.263 -6.385 1.00 1.03 H new ATOM 0 HH22 ARG A 1 14.510 0.116 -4.903 1.00 1.03 H new ATOM 27 N GLY A 2 9.914 4.062 -5.228 1.00 0.43 N ATOM 28 CA GLY A 2 9.880 3.323 -3.924 1.00 0.41 C ATOM 29 C GLY A 2 9.357 4.249 -2.819 1.00 0.34 C ATOM 30 O GLY A 2 8.394 4.971 -3.006 1.00 0.55 O ATOM 0 H GLY A 2 9.010 4.153 -5.691 1.00 0.43 H new ATOM 0 HA2 GLY A 2 9.240 2.445 -4.009 1.00 0.41 H new ATOM 0 HA3 GLY A 2 10.878 2.966 -3.671 1.00 0.41 H new ATOM 34 N GLY A 3 9.987 4.235 -1.667 1.00 0.38 N ATOM 35 CA GLY A 3 9.537 5.116 -0.538 1.00 0.43 C ATOM 36 C GLY A 3 8.336 4.490 0.183 1.00 0.34 C ATOM 37 O GLY A 3 8.408 4.171 1.353 1.00 0.45 O ATOM 0 H GLY A 3 10.796 3.650 -1.459 1.00 0.38 H new ATOM 0 HA2 GLY A 3 10.356 5.262 0.166 1.00 0.43 H new ATOM 0 HA3 GLY A 3 9.267 6.100 -0.922 1.00 0.43 H new ATOM 41 N ARG A 4 7.234 4.318 -0.506 1.00 0.22 N ATOM 42 CA ARG A 4 6.020 3.717 0.137 1.00 0.21 C ATOM 43 C ARG A 4 5.219 2.910 -0.901 1.00 0.19 C ATOM 44 O ARG A 4 5.460 3.002 -2.093 1.00 0.25 O ATOM 45 CB ARG A 4 5.144 4.836 0.728 1.00 0.26 C ATOM 46 CG ARG A 4 5.109 6.053 -0.214 1.00 0.28 C ATOM 47 CD ARG A 4 4.205 5.766 -1.420 1.00 0.33 C ATOM 48 NE ARG A 4 2.991 5.012 -0.970 1.00 0.34 N ATOM 49 CZ ARG A 4 2.060 5.588 -0.254 1.00 0.50 C ATOM 50 NH1 ARG A 4 2.093 6.865 -0.014 1.00 0.63 N ATOM 51 NH2 ARG A 4 1.106 4.871 0.248 1.00 0.58 N ATOM 0 H ARG A 4 7.121 4.568 -1.488 1.00 0.22 H new ATOM 0 HA ARG A 4 6.331 3.045 0.937 1.00 0.21 H new ATOM 0 HB2 ARG A 4 4.132 4.465 0.890 1.00 0.26 H new ATOM 0 HB3 ARG A 4 5.534 5.134 1.701 1.00 0.26 H new ATOM 0 HG2 ARG A 4 4.743 6.928 0.324 1.00 0.28 H new ATOM 0 HG3 ARG A 4 6.118 6.287 -0.554 1.00 0.28 H new ATOM 0 HD2 ARG A 4 3.909 6.701 -1.896 1.00 0.33 H new ATOM 0 HD3 ARG A 4 4.750 5.187 -2.166 1.00 0.33 H new ATOM 0 HE ARG A 4 2.888 4.030 -1.227 1.00 0.34 H new ATOM 0 HH11 ARG A 4 2.853 7.434 -0.386 1.00 0.63 H new ATOM 0 HH12 ARG A 4 1.359 7.298 0.546 1.00 0.63 H new ATOM 0 HH21 ARG A 4 1.084 3.864 0.084 1.00 0.58 H new ATOM 0 HH22 ARG A 4 0.376 5.313 0.807 1.00 0.58 H new ATOM 65 N LEU A 5 4.270 2.115 -0.458 1.00 0.21 N ATOM 66 CA LEU A 5 3.461 1.294 -1.420 1.00 0.22 C ATOM 67 C LEU A 5 1.974 1.281 -1.033 1.00 0.20 C ATOM 68 O LEU A 5 1.605 1.418 0.118 1.00 0.22 O ATOM 69 CB LEU A 5 3.978 -0.148 -1.430 1.00 0.26 C ATOM 70 CG LEU A 5 3.975 -0.690 -0.006 1.00 0.27 C ATOM 71 CD1 LEU A 5 3.621 -2.174 -0.018 1.00 0.37 C ATOM 72 CD2 LEU A 5 5.361 -0.512 0.614 1.00 0.31 C ATOM 0 H LEU A 5 4.021 1.999 0.524 1.00 0.21 H new ATOM 0 HA LEU A 5 3.563 1.743 -2.408 1.00 0.22 H new ATOM 0 HB2 LEU A 5 3.350 -0.768 -2.069 1.00 0.26 H new ATOM 0 HB3 LEU A 5 4.986 -0.183 -1.843 1.00 0.26 H new ATOM 0 HG LEU A 5 3.236 -0.143 0.580 1.00 0.27 H new ATOM 0 HD11 LEU A 5 3.620 -2.556 1.003 1.00 0.37 H new ATOM 0 HD12 LEU A 5 2.632 -2.309 -0.456 1.00 0.37 H new ATOM 0 HD13 LEU A 5 4.357 -2.719 -0.609 1.00 0.37 H new ATOM 0 HD21 LEU A 5 5.357 -0.900 1.632 1.00 0.31 H new ATOM 0 HD22 LEU A 5 6.097 -1.055 0.022 1.00 0.31 H new ATOM 0 HD23 LEU A 5 5.619 0.547 0.631 1.00 0.31 H new ATOM 84 N CYS A 6 1.129 1.093 -2.010 1.00 0.19 N ATOM 85 CA CYS A 6 -0.349 1.027 -1.777 1.00 0.19 C ATOM 86 C CYS A 6 -0.947 0.151 -2.883 1.00 0.19 C ATOM 87 O CYS A 6 -0.765 0.433 -4.055 1.00 0.25 O ATOM 88 CB CYS A 6 -0.950 2.441 -1.845 1.00 0.22 C ATOM 89 SG CYS A 6 -2.336 2.588 -0.687 1.00 0.23 S ATOM 0 H CYS A 6 1.405 0.979 -2.985 1.00 0.19 H new ATOM 0 HA CYS A 6 -0.568 0.609 -0.794 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.186 3.181 -1.605 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -1.290 2.651 -2.859 1.00 0.22 H new ATOM 94 N TYR A 7 -1.634 -0.915 -2.543 1.00 0.18 N ATOM 95 CA TYR A 7 -2.199 -1.798 -3.615 1.00 0.19 C ATOM 96 C TYR A 7 -3.296 -2.710 -3.066 1.00 0.17 C ATOM 97 O TYR A 7 -3.477 -2.827 -1.872 1.00 0.20 O ATOM 98 CB TYR A 7 -1.077 -2.669 -4.198 1.00 0.23 C ATOM 99 CG TYR A 7 -0.302 -3.377 -3.104 1.00 0.23 C ATOM 100 CD1 TYR A 7 -0.933 -4.327 -2.291 1.00 0.25 C ATOM 101 CD2 TYR A 7 1.058 -3.098 -2.921 1.00 0.29 C ATOM 102 CE1 TYR A 7 -0.208 -4.993 -1.301 1.00 0.29 C ATOM 103 CE2 TYR A 7 1.783 -3.765 -1.926 1.00 0.31 C ATOM 104 CZ TYR A 7 1.149 -4.714 -1.117 1.00 0.30 C ATOM 105 OH TYR A 7 1.863 -5.382 -0.137 1.00 0.36 O ATOM 0 H TYR A 7 -1.826 -1.209 -1.585 1.00 0.18 H new ATOM 0 HA TYR A 7 -2.632 -1.160 -4.386 1.00 0.19 H new ATOM 0 HB2 TYR A 7 -1.503 -3.405 -4.880 1.00 0.23 H new ATOM 0 HB3 TYR A 7 -0.399 -2.048 -4.783 1.00 0.23 H new ATOM 0 HD1 TYR A 7 -1.982 -4.545 -2.430 1.00 0.25 H new ATOM 0 HD2 TYR A 7 1.548 -2.368 -3.548 1.00 0.29 H new ATOM 0 HE1 TYR A 7 -0.697 -5.726 -0.676 1.00 0.29 H new ATOM 0 HE2 TYR A 7 2.831 -3.547 -1.783 1.00 0.31 H new ATOM 0 HH TYR A 7 2.793 -5.072 -0.141 1.00 0.36 H new ATOM 115 N CYS A 8 -4.017 -3.375 -3.938 1.00 0.20 N ATOM 116 CA CYS A 8 -5.096 -4.302 -3.481 1.00 0.18 C ATOM 117 C CYS A 8 -4.664 -5.744 -3.719 1.00 0.19 C ATOM 118 O CYS A 8 -4.399 -6.154 -4.833 1.00 0.26 O ATOM 119 CB CYS A 8 -6.406 -3.987 -4.213 1.00 0.22 C ATOM 120 SG CYS A 8 -6.701 -2.194 -4.159 1.00 0.23 S ATOM 0 H CYS A 8 -3.902 -3.314 -4.950 1.00 0.20 H new ATOM 0 HA CYS A 8 -5.268 -4.165 -2.413 1.00 0.18 H new ATOM 0 HB2 CYS A 8 -6.350 -4.328 -5.247 1.00 0.22 H new ATOM 0 HB3 CYS A 8 -7.235 -4.519 -3.746 1.00 0.22 H new ATOM 125 N ARG A 9 -4.573 -6.503 -2.656 1.00 0.20 N ATOM 126 CA ARG A 9 -4.134 -7.918 -2.770 1.00 0.25 C ATOM 127 C ARG A 9 -5.336 -8.865 -2.693 1.00 0.23 C ATOM 128 O ARG A 9 -5.871 -9.128 -1.627 1.00 0.25 O ATOM 129 CB ARG A 9 -3.143 -8.236 -1.643 1.00 0.31 C ATOM 130 CG ARG A 9 -1.748 -8.479 -2.234 1.00 0.53 C ATOM 131 CD ARG A 9 -1.011 -9.531 -1.399 1.00 0.56 C ATOM 132 NE ARG A 9 0.456 -9.465 -1.696 1.00 0.59 N ATOM 133 CZ ARG A 9 1.205 -8.505 -1.218 1.00 0.46 C ATOM 134 NH1 ARG A 9 0.720 -7.633 -0.387 1.00 0.38 N ATOM 135 NH2 ARG A 9 2.450 -8.427 -1.576 1.00 0.60 N ATOM 0 H ARG A 9 -4.787 -6.195 -1.707 1.00 0.20 H new ATOM 0 HA ARG A 9 -3.648 -8.060 -3.735 1.00 0.25 H new ATOM 0 HB2 ARG A 9 -3.109 -7.410 -0.932 1.00 0.31 H new ATOM 0 HB3 ARG A 9 -3.474 -9.117 -1.093 1.00 0.31 H new ATOM 0 HG2 ARG A 9 -1.834 -8.815 -3.267 1.00 0.53 H new ATOM 0 HG3 ARG A 9 -1.181 -7.548 -2.247 1.00 0.53 H new ATOM 0 HD2 ARG A 9 -1.186 -9.357 -0.337 1.00 0.56 H new ATOM 0 HD3 ARG A 9 -1.395 -10.526 -1.626 1.00 0.56 H new ATOM 0 HE ARG A 9 0.879 -10.184 -2.283 1.00 0.59 H new ATOM 0 HH11 ARG A 9 -0.257 -7.691 -0.099 1.00 0.38 H new ATOM 0 HH12 ARG A 9 1.316 -6.890 -0.022 1.00 0.38 H new ATOM 0 HH21 ARG A 9 2.838 -9.111 -2.226 1.00 0.60 H new ATOM 0 HH22 ARG A 9 3.041 -7.681 -1.208 1.00 0.60 H new ATOM 149 N ARG A 10 -5.735 -9.378 -3.831 1.00 0.30 N ATOM 150 CA ARG A 10 -6.873 -10.356 -3.946 1.00 0.37 C ATOM 151 C ARG A 10 -8.179 -9.835 -3.347 1.00 0.29 C ATOM 152 O ARG A 10 -9.204 -9.818 -4.008 1.00 0.37 O ATOM 153 CB ARG A 10 -6.487 -11.673 -3.261 1.00 0.47 C ATOM 154 CG ARG A 10 -6.839 -12.852 -4.179 1.00 0.67 C ATOM 155 CD ARG A 10 -8.351 -13.109 -4.140 1.00 0.71 C ATOM 156 NE ARG A 10 -9.042 -12.213 -5.124 1.00 0.75 N ATOM 157 CZ ARG A 10 -9.200 -12.563 -6.374 1.00 0.98 C ATOM 158 NH1 ARG A 10 -8.662 -13.651 -6.838 1.00 1.19 N ATOM 159 NH2 ARG A 10 -9.910 -11.817 -7.163 1.00 1.16 N ATOM 0 H ARG A 10 -5.301 -9.151 -4.726 1.00 0.30 H new ATOM 0 HA ARG A 10 -7.051 -10.510 -5.010 1.00 0.37 H new ATOM 0 HB2 ARG A 10 -5.420 -11.679 -3.037 1.00 0.47 H new ATOM 0 HB3 ARG A 10 -7.013 -11.769 -2.311 1.00 0.47 H new ATOM 0 HG2 ARG A 10 -6.524 -12.636 -5.200 1.00 0.67 H new ATOM 0 HG3 ARG A 10 -6.301 -13.745 -3.861 1.00 0.67 H new ATOM 0 HD2 ARG A 10 -8.558 -14.153 -4.376 1.00 0.71 H new ATOM 0 HD3 ARG A 10 -8.735 -12.927 -3.136 1.00 0.71 H new ATOM 0 HE ARG A 10 -9.397 -11.309 -4.811 1.00 0.75 H new ATOM 0 HH11 ARG A 10 -8.106 -14.247 -6.224 1.00 1.19 H new ATOM 0 HH12 ARG A 10 -8.795 -13.909 -7.816 1.00 1.19 H new ATOM 0 HH21 ARG A 10 -10.341 -10.964 -6.807 1.00 1.16 H new ATOM 0 HH22 ARG A 10 -10.037 -12.084 -8.139 1.00 1.16 H new ATOM 173 N ARG A 11 -8.162 -9.461 -2.106 1.00 0.24 N ATOM 174 CA ARG A 11 -9.407 -8.985 -1.445 1.00 0.30 C ATOM 175 C ARG A 11 -9.155 -7.737 -0.586 1.00 0.26 C ATOM 176 O ARG A 11 -10.025 -7.347 0.183 1.00 0.33 O ATOM 177 CB ARG A 11 -9.960 -10.124 -0.568 1.00 0.40 C ATOM 178 CG ARG A 11 -9.245 -10.169 0.792 1.00 0.39 C ATOM 179 CD ARG A 11 -10.283 -10.140 1.919 1.00 0.51 C ATOM 180 NE ARG A 11 -10.778 -8.738 2.102 1.00 0.48 N ATOM 181 CZ ARG A 11 -11.456 -8.387 3.164 1.00 0.65 C ATOM 182 NH1 ARG A 11 -11.757 -9.257 4.082 1.00 0.77 N ATOM 183 NH2 ARG A 11 -11.837 -7.155 3.298 1.00 0.81 N ATOM 0 H ARG A 11 -7.333 -9.463 -1.512 1.00 0.24 H new ATOM 0 HA ARG A 11 -10.128 -8.708 -2.214 1.00 0.30 H new ATOM 0 HB2 ARG A 11 -11.030 -9.984 -0.416 1.00 0.40 H new ATOM 0 HB3 ARG A 11 -9.833 -11.077 -1.081 1.00 0.40 H new ATOM 0 HG2 ARG A 11 -8.638 -11.072 0.866 1.00 0.39 H new ATOM 0 HG3 ARG A 11 -8.567 -9.321 0.886 1.00 0.39 H new ATOM 0 HD2 ARG A 11 -11.115 -10.803 1.680 1.00 0.51 H new ATOM 0 HD3 ARG A 11 -9.840 -10.505 2.846 1.00 0.51 H new ATOM 0 HE ARG A 11 -10.582 -8.042 1.383 1.00 0.48 H new ATOM 0 HH11 ARG A 11 -11.464 -10.229 3.980 1.00 0.77 H new ATOM 0 HH12 ARG A 11 -12.286 -8.968 4.905 1.00 0.77 H new ATOM 0 HH21 ARG A 11 -11.608 -6.469 2.579 1.00 0.81 H new ATOM 0 HH22 ARG A 11 -12.366 -6.872 4.123 1.00 0.81 H new ATOM 197 N PHE A 12 -8.003 -7.093 -0.670 1.00 0.20 N ATOM 198 CA PHE A 12 -7.822 -5.891 0.205 1.00 0.19 C ATOM 199 C PHE A 12 -6.791 -4.901 -0.340 1.00 0.16 C ATOM 200 O PHE A 12 -5.706 -5.260 -0.759 1.00 0.17 O ATOM 201 CB PHE A 12 -7.408 -6.334 1.619 1.00 0.22 C ATOM 202 CG PHE A 12 -6.006 -6.894 1.608 1.00 0.21 C ATOM 203 CD1 PHE A 12 -5.783 -8.212 1.201 1.00 0.26 C ATOM 204 CD2 PHE A 12 -4.934 -6.093 2.009 1.00 0.27 C ATOM 205 CE1 PHE A 12 -4.484 -8.731 1.192 1.00 0.30 C ATOM 206 CE2 PHE A 12 -3.635 -6.607 2.000 1.00 0.31 C ATOM 207 CZ PHE A 12 -3.407 -7.925 1.592 1.00 0.29 C ATOM 0 H PHE A 12 -7.220 -7.336 -1.277 1.00 0.20 H new ATOM 0 HA PHE A 12 -8.781 -5.374 0.230 1.00 0.19 H new ATOM 0 HB2 PHE A 12 -7.462 -5.487 2.302 1.00 0.22 H new ATOM 0 HB3 PHE A 12 -8.104 -7.087 1.989 1.00 0.22 H new ATOM 0 HD1 PHE A 12 -6.614 -8.830 0.893 1.00 0.26 H new ATOM 0 HD2 PHE A 12 -5.110 -5.076 2.326 1.00 0.27 H new ATOM 0 HE1 PHE A 12 -4.310 -9.750 0.878 1.00 0.30 H new ATOM 0 HE2 PHE A 12 -2.807 -5.986 2.308 1.00 0.31 H new ATOM 0 HZ PHE A 12 -2.403 -8.322 1.585 1.00 0.29 H new ATOM 217 N CYS A 13 -7.135 -3.641 -0.274 1.00 0.17 N ATOM 218 CA CYS A 13 -6.208 -2.551 -0.710 1.00 0.17 C ATOM 219 C CYS A 13 -5.377 -2.148 0.497 1.00 0.17 C ATOM 220 O CYS A 13 -5.886 -1.990 1.592 1.00 0.22 O ATOM 221 CB CYS A 13 -7.003 -1.363 -1.244 1.00 0.21 C ATOM 222 SG CYS A 13 -8.016 -1.920 -2.643 1.00 0.23 S ATOM 0 H CYS A 13 -8.038 -3.314 0.071 1.00 0.17 H new ATOM 0 HA CYS A 13 -5.558 -2.896 -1.515 1.00 0.17 H new ATOM 0 HB2 CYS A 13 -7.637 -0.950 -0.460 1.00 0.21 H new ATOM 0 HB3 CYS A 13 -6.328 -0.568 -1.560 1.00 0.21 H new ATOM 227 N VAL A 14 -4.094 -2.035 0.316 1.00 0.17 N ATOM 228 CA VAL A 14 -3.204 -1.708 1.449 1.00 0.19 C ATOM 229 C VAL A 14 -2.382 -0.464 1.152 1.00 0.18 C ATOM 230 O VAL A 14 -2.274 -0.022 0.026 1.00 0.22 O ATOM 231 CB VAL A 14 -2.280 -2.904 1.669 1.00 0.21 C ATOM 232 CG1 VAL A 14 -1.099 -2.852 0.698 1.00 0.22 C ATOM 233 CG2 VAL A 14 -1.771 -2.914 3.106 1.00 0.26 C ATOM 0 H VAL A 14 -3.623 -2.157 -0.580 1.00 0.17 H new ATOM 0 HA VAL A 14 -3.796 -1.505 2.341 1.00 0.19 H new ATOM 0 HB VAL A 14 -2.845 -3.818 1.484 1.00 0.21 H new ATOM 0 HG11 VAL A 14 -0.450 -3.711 0.868 1.00 0.22 H new ATOM 0 HG12 VAL A 14 -1.469 -2.874 -0.327 1.00 0.22 H new ATOM 0 HG13 VAL A 14 -0.535 -1.934 0.860 1.00 0.22 H new ATOM 0 HG21 VAL A 14 -1.113 -3.770 3.253 1.00 0.26 H new ATOM 0 HG22 VAL A 14 -1.220 -1.995 3.303 1.00 0.26 H new ATOM 0 HG23 VAL A 14 -2.616 -2.984 3.791 1.00 0.26 H new ATOM 243 N CYS A 15 -1.785 0.071 2.172 1.00 0.19 N ATOM 244 CA CYS A 15 -0.922 1.284 2.030 1.00 0.20 C ATOM 245 C CYS A 15 0.219 1.172 3.042 1.00 0.22 C ATOM 246 O CYS A 15 0.039 1.391 4.226 1.00 0.36 O ATOM 247 CB CYS A 15 -1.746 2.550 2.290 1.00 0.23 C ATOM 248 SG CYS A 15 -1.603 3.659 0.864 1.00 0.26 S ATOM 0 H CYS A 15 -1.857 -0.286 3.125 1.00 0.19 H new ATOM 0 HA CYS A 15 -0.520 1.348 1.019 1.00 0.20 H new ATOM 0 HB2 CYS A 15 -2.791 2.290 2.460 1.00 0.23 H new ATOM 0 HB3 CYS A 15 -1.392 3.050 3.191 1.00 0.23 H new ATOM 253 N VAL A 16 1.381 0.795 2.583 1.00 0.27 N ATOM 254 CA VAL A 16 2.543 0.613 3.507 1.00 0.31 C ATOM 255 C VAL A 16 3.643 1.638 3.200 1.00 0.25 C ATOM 256 O VAL A 16 3.970 1.894 2.052 1.00 0.28 O ATOM 257 CB VAL A 16 3.112 -0.808 3.345 1.00 0.38 C ATOM 258 CG1 VAL A 16 3.498 -1.362 4.714 1.00 0.62 C ATOM 259 CG2 VAL A 16 2.064 -1.734 2.713 1.00 0.35 C ATOM 0 H VAL A 16 1.579 0.603 1.601 1.00 0.27 H new ATOM 0 HA VAL A 16 2.200 0.761 4.531 1.00 0.31 H new ATOM 0 HB VAL A 16 3.988 -0.761 2.698 1.00 0.38 H new ATOM 0 HG11 VAL A 16 3.901 -2.368 4.599 1.00 0.62 H new ATOM 0 HG12 VAL A 16 4.252 -0.719 5.167 1.00 0.62 H new ATOM 0 HG13 VAL A 16 2.617 -1.395 5.355 1.00 0.62 H new ATOM 0 HG21 VAL A 16 2.481 -2.735 2.605 1.00 0.35 H new ATOM 0 HG22 VAL A 16 1.182 -1.775 3.352 1.00 0.35 H new ATOM 0 HG23 VAL A 16 1.783 -1.350 1.732 1.00 0.35 H new ATOM 269 N GLY A 17 4.226 2.211 4.225 1.00 0.30 N ATOM 270 CA GLY A 17 5.320 3.212 4.019 1.00 0.34 C ATOM 271 C GLY A 17 6.671 2.490 4.007 1.00 0.32 C ATOM 272 O GLY A 17 7.501 2.704 4.869 1.00 0.40 O ATOM 0 H GLY A 17 3.990 2.028 5.200 1.00 0.30 H new ATOM 0 HA2 GLY A 17 5.170 3.743 3.079 1.00 0.34 H new ATOM 0 HA3 GLY A 17 5.300 3.958 4.813 1.00 0.34 H new ATOM 276 N ARG A 18 6.886 1.634 3.033 1.00 0.32 N ATOM 277 CA ARG A 18 8.177 0.870 2.929 1.00 0.37 C ATOM 278 C ARG A 18 8.299 -0.152 4.074 1.00 0.44 C ATOM 279 O ARG A 18 8.459 -1.334 3.837 1.00 0.54 O ATOM 280 CB ARG A 18 9.369 1.839 2.974 1.00 0.42 C ATOM 281 CG ARG A 18 10.267 1.605 1.752 1.00 0.49 C ATOM 282 CD ARG A 18 11.437 0.693 2.134 1.00 0.54 C ATOM 283 NE ARG A 18 10.906 -0.612 2.639 1.00 0.43 N ATOM 284 CZ ARG A 18 11.644 -1.410 3.360 1.00 0.44 C ATOM 285 NH1 ARG A 18 12.905 -1.162 3.552 1.00 0.55 N ATOM 286 NH2 ARG A 18 11.099 -2.446 3.916 1.00 0.52 N ATOM 0 H ARG A 18 6.213 1.429 2.295 1.00 0.32 H new ATOM 0 HA ARG A 18 8.181 0.335 1.980 1.00 0.37 H new ATOM 0 HB2 ARG A 18 9.013 2.869 2.985 1.00 0.42 H new ATOM 0 HB3 ARG A 18 9.939 1.689 3.891 1.00 0.42 H new ATOM 0 HG2 ARG A 18 9.689 1.152 0.946 1.00 0.49 H new ATOM 0 HG3 ARG A 18 10.643 2.557 1.378 1.00 0.49 H new ATOM 0 HD2 ARG A 18 12.080 0.527 1.270 1.00 0.54 H new ATOM 0 HD3 ARG A 18 12.049 1.170 2.900 1.00 0.54 H new ATOM 0 HE ARG A 18 9.948 -0.883 2.415 1.00 0.43 H new ATOM 0 HH11 ARG A 18 13.331 -0.334 3.136 1.00 0.55 H new ATOM 0 HH12 ARG A 18 13.469 -1.796 4.118 1.00 0.55 H new ATOM 0 HH21 ARG A 18 10.104 -2.630 3.787 1.00 0.52 H new ATOM 0 HH22 ARG A 18 11.665 -3.078 4.482 1.00 0.52 H new HETATM 300 N NH2 A 19 8.248 0.253 5.312 1.00 0.53 N TER 303 NH2 A 19