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 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.671 6.852 -8.551 1.00 1.07 N ATOM 2 CA ARG A 1 9.556 6.044 -7.966 1.00 0.88 C ATOM 3 C ARG A 1 9.149 6.627 -6.602 1.00 0.68 C ATOM 4 O ARG A 1 8.057 7.137 -6.448 1.00 0.94 O ATOM 5 CB ARG A 1 10.009 4.584 -7.804 1.00 0.86 C ATOM 6 CG ARG A 1 8.785 3.675 -7.641 1.00 0.91 C ATOM 7 CD ARG A 1 8.415 3.570 -6.160 1.00 0.67 C ATOM 8 NE ARG A 1 7.105 2.863 -6.020 1.00 0.80 N ATOM 9 CZ ARG A 1 6.431 2.906 -4.898 1.00 0.65 C ATOM 10 NH1 ARG A 1 6.897 3.527 -3.856 1.00 0.42 N ATOM 11 NH2 ARG A 1 5.280 2.321 -4.819 1.00 0.91 N ATOM 0 H1 ARG A 1 10.942 6.454 -9.473 1.00 1.07 H new ATOM 0 H2 ARG A 1 10.358 7.836 -8.678 1.00 1.07 H new ATOM 0 H3 ARG A 1 11.490 6.829 -7.910 1.00 1.07 H new ATOM 0 HA ARG A 1 8.695 6.078 -8.634 1.00 0.88 H new ATOM 0 HB2 ARG A 1 10.589 4.275 -8.673 1.00 0.86 H new ATOM 0 HB3 ARG A 1 10.661 4.490 -6.936 1.00 0.86 H new ATOM 0 HG2 ARG A 1 7.945 4.075 -8.208 1.00 0.91 H new ATOM 0 HG3 ARG A 1 8.999 2.685 -8.044 1.00 0.91 H new ATOM 0 HD2 ARG A 1 9.191 3.030 -5.618 1.00 0.67 H new ATOM 0 HD3 ARG A 1 8.352 4.565 -5.719 1.00 0.67 H new ATOM 0 HE ARG A 1 6.730 2.339 -6.811 1.00 0.80 H new ATOM 0 HH11 ARG A 1 7.803 3.993 -3.903 1.00 0.42 H new ATOM 0 HH12 ARG A 1 6.356 3.549 -2.991 1.00 0.42 H new ATOM 0 HH21 ARG A 1 4.901 1.829 -5.628 1.00 0.91 H new ATOM 0 HH22 ARG A 1 4.751 2.352 -3.947 1.00 0.91 H new ATOM 27 N GLY A 2 10.015 6.556 -5.613 1.00 0.48 N ATOM 28 CA GLY A 2 9.671 7.109 -4.262 1.00 0.64 C ATOM 29 C GLY A 2 9.286 5.974 -3.302 1.00 0.50 C ATOM 30 O GLY A 2 8.991 4.863 -3.715 1.00 0.45 O ATOM 0 H GLY A 2 10.943 6.139 -5.685 1.00 0.48 H new ATOM 0 HA2 GLY A 2 10.521 7.661 -3.861 1.00 0.64 H new ATOM 0 HA3 GLY A 2 8.845 7.815 -4.350 1.00 0.64 H new ATOM 34 N GLY A 3 9.282 6.249 -2.019 1.00 0.57 N ATOM 35 CA GLY A 3 8.912 5.194 -1.017 1.00 0.57 C ATOM 36 C GLY A 3 7.385 5.033 -0.955 1.00 0.44 C ATOM 37 O GLY A 3 6.666 5.508 -1.814 1.00 0.45 O ATOM 0 H GLY A 3 9.519 7.158 -1.621 1.00 0.57 H new ATOM 0 HA2 GLY A 3 9.374 4.245 -1.290 1.00 0.57 H new ATOM 0 HA3 GLY A 3 9.297 5.465 -0.034 1.00 0.57 H new ATOM 41 N ARG A 4 6.896 4.358 0.064 1.00 0.41 N ATOM 42 CA ARG A 4 5.416 4.139 0.227 1.00 0.33 C ATOM 43 C ARG A 4 4.860 3.237 -0.891 1.00 0.29 C ATOM 44 O ARG A 4 5.366 3.202 -2.002 1.00 0.35 O ATOM 45 CB ARG A 4 4.684 5.486 0.224 1.00 0.38 C ATOM 46 CG ARG A 4 5.017 6.243 1.515 1.00 0.46 C ATOM 47 CD ARG A 4 3.743 6.466 2.334 1.00 0.52 C ATOM 48 NE ARG A 4 3.059 5.155 2.581 1.00 0.39 N ATOM 49 CZ ARG A 4 1.962 5.092 3.289 1.00 0.40 C ATOM 50 NH1 ARG A 4 1.500 6.141 3.904 1.00 0.55 N ATOM 51 NH2 ARG A 4 1.316 3.977 3.350 1.00 0.41 N ATOM 0 H ARG A 4 7.468 3.944 0.800 1.00 0.41 H new ATOM 0 HA ARG A 4 5.251 3.639 1.181 1.00 0.33 H new ATOM 0 HB2 ARG A 4 4.983 6.074 -0.644 1.00 0.38 H new ATOM 0 HB3 ARG A 4 3.608 5.329 0.148 1.00 0.38 H new ATOM 0 HG2 ARG A 4 5.742 5.678 2.101 1.00 0.46 H new ATOM 0 HG3 ARG A 4 5.478 7.201 1.276 1.00 0.46 H new ATOM 0 HD2 ARG A 4 3.989 6.942 3.283 1.00 0.52 H new ATOM 0 HD3 ARG A 4 3.072 7.142 1.803 1.00 0.52 H new ATOM 0 HE ARG A 4 3.455 4.300 2.191 1.00 0.39 H new ATOM 0 HH11 ARG A 4 1.995 7.030 3.838 1.00 0.55 H new ATOM 0 HH12 ARG A 4 0.642 6.074 4.452 1.00 0.55 H new ATOM 0 HH21 ARG A 4 1.663 3.159 2.849 1.00 0.41 H new ATOM 0 HH22 ARG A 4 0.459 3.914 3.899 1.00 0.41 H new ATOM 65 N LEU A 5 3.824 2.496 -0.587 1.00 0.28 N ATOM 66 CA LEU A 5 3.215 1.572 -1.600 1.00 0.28 C ATOM 67 C LEU A 5 1.824 1.138 -1.136 1.00 0.25 C ATOM 68 O LEU A 5 1.593 0.939 0.039 1.00 0.27 O ATOM 69 CB LEU A 5 4.092 0.327 -1.743 1.00 0.36 C ATOM 70 CG LEU A 5 4.280 -0.292 -0.362 1.00 0.39 C ATOM 71 CD1 LEU A 5 4.254 -1.816 -0.473 1.00 0.49 C ATOM 72 CD2 LEU A 5 5.620 0.150 0.227 1.00 0.50 C ATOM 0 H LEU A 5 3.369 2.490 0.326 1.00 0.28 H new ATOM 0 HA LEU A 5 3.140 2.092 -2.555 1.00 0.28 H new ATOM 0 HB2 LEU A 5 3.626 -0.389 -2.419 1.00 0.36 H new ATOM 0 HB3 LEU A 5 5.057 0.591 -2.175 1.00 0.36 H new ATOM 0 HG LEU A 5 3.471 0.040 0.289 1.00 0.39 H new ATOM 0 HD11 LEU A 5 4.389 -2.255 0.515 1.00 0.49 H new ATOM 0 HD12 LEU A 5 3.296 -2.135 -0.884 1.00 0.49 H new ATOM 0 HD13 LEU A 5 5.059 -2.147 -1.130 1.00 0.49 H new ATOM 0 HD21 LEU A 5 5.748 -0.295 1.214 1.00 0.50 H new ATOM 0 HD22 LEU A 5 6.430 -0.175 -0.426 1.00 0.50 H new ATOM 0 HD23 LEU A 5 5.638 1.236 0.314 1.00 0.50 H new ATOM 84 N CYS A 6 0.910 0.965 -2.055 1.00 0.25 N ATOM 85 CA CYS A 6 -0.474 0.516 -1.688 1.00 0.24 C ATOM 86 C CYS A 6 -1.008 -0.424 -2.775 1.00 0.25 C ATOM 87 O CYS A 6 -1.079 -0.066 -3.937 1.00 0.30 O ATOM 88 CB CYS A 6 -1.421 1.719 -1.544 1.00 0.26 C ATOM 89 SG CYS A 6 -0.478 3.256 -1.336 1.00 0.29 S ATOM 0 H CYS A 6 1.061 1.116 -3.053 1.00 0.25 H new ATOM 0 HA CYS A 6 -0.427 -0.005 -0.732 1.00 0.24 H new ATOM 0 HB2 CYS A 6 -2.058 1.794 -2.425 1.00 0.26 H new ATOM 0 HB3 CYS A 6 -2.078 1.571 -0.687 1.00 0.26 H new ATOM 94 N TYR A 7 -1.375 -1.624 -2.404 1.00 0.23 N ATOM 95 CA TYR A 7 -1.896 -2.602 -3.415 1.00 0.26 C ATOM 96 C TYR A 7 -3.266 -3.147 -3.003 1.00 0.21 C ATOM 97 O TYR A 7 -3.543 -3.350 -1.835 1.00 0.20 O ATOM 98 CB TYR A 7 -0.935 -3.793 -3.573 1.00 0.33 C ATOM 99 CG TYR A 7 -0.062 -3.960 -2.356 1.00 0.32 C ATOM 100 CD1 TYR A 7 -0.634 -4.270 -1.122 1.00 0.32 C ATOM 101 CD2 TYR A 7 1.322 -3.818 -2.472 1.00 0.41 C ATOM 102 CE1 TYR A 7 0.176 -4.434 0.003 1.00 0.37 C ATOM 103 CE2 TYR A 7 2.135 -3.986 -1.350 1.00 0.45 C ATOM 104 CZ TYR A 7 1.563 -4.292 -0.111 1.00 0.41 C ATOM 105 OH TYR A 7 2.367 -4.462 0.994 1.00 0.49 O ATOM 0 H TYR A 7 -1.338 -1.972 -1.446 1.00 0.23 H new ATOM 0 HA TYR A 7 -1.983 -2.065 -4.359 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -1.508 -4.705 -3.740 1.00 0.33 H new ATOM 0 HB3 TYR A 7 -0.310 -3.644 -4.453 1.00 0.33 H new ATOM 0 HD1 TYR A 7 -1.705 -4.383 -1.037 1.00 0.32 H new ATOM 0 HD2 TYR A 7 1.763 -3.579 -3.428 1.00 0.41 H new ATOM 0 HE1 TYR A 7 -0.267 -4.670 0.959 1.00 0.37 H new ATOM 0 HE2 TYR A 7 3.206 -3.880 -1.439 1.00 0.45 H new ATOM 0 HH TYR A 7 3.304 -4.329 0.740 1.00 0.49 H new ATOM 115 N CYS A 8 -4.100 -3.425 -3.975 1.00 0.23 N ATOM 116 CA CYS A 8 -5.454 -4.004 -3.697 1.00 0.21 C ATOM 117 C CYS A 8 -5.333 -5.522 -3.718 1.00 0.21 C ATOM 118 O CYS A 8 -5.261 -6.139 -4.764 1.00 0.27 O ATOM 119 CB CYS A 8 -6.458 -3.519 -4.747 1.00 0.25 C ATOM 120 SG CYS A 8 -7.460 -2.185 -4.031 1.00 0.30 S ATOM 0 H CYS A 8 -3.898 -3.274 -4.963 1.00 0.23 H new ATOM 0 HA CYS A 8 -5.815 -3.680 -2.721 1.00 0.21 H new ATOM 0 HB2 CYS A 8 -5.934 -3.162 -5.633 1.00 0.25 H new ATOM 0 HB3 CYS A 8 -7.098 -4.342 -5.065 1.00 0.25 H new ATOM 125 N ARG A 9 -5.277 -6.123 -2.558 1.00 0.19 N ATOM 126 CA ARG A 9 -5.119 -7.598 -2.485 1.00 0.21 C ATOM 127 C ARG A 9 -6.482 -8.284 -2.407 1.00 0.19 C ATOM 128 O ARG A 9 -7.128 -8.305 -1.375 1.00 0.20 O ATOM 129 CB ARG A 9 -4.272 -7.962 -1.263 1.00 0.26 C ATOM 130 CG ARG A 9 -2.823 -8.184 -1.702 1.00 0.58 C ATOM 131 CD ARG A 9 -1.943 -8.404 -0.472 1.00 0.47 C ATOM 132 NE ARG A 9 -0.606 -7.768 -0.699 1.00 0.69 N ATOM 133 CZ ARG A 9 0.493 -8.476 -0.801 1.00 0.72 C ATOM 134 NH1 ARG A 9 0.465 -9.778 -0.842 1.00 1.37 N ATOM 135 NH2 ARG A 9 1.635 -7.864 -0.844 1.00 0.99 N ATOM 0 H ARG A 9 -5.335 -5.650 -1.656 1.00 0.19 H new ATOM 0 HA ARG A 9 -4.616 -7.944 -3.388 1.00 0.21 H new ATOM 0 HB2 ARG A 9 -4.322 -7.165 -0.521 1.00 0.26 H new ATOM 0 HB3 ARG A 9 -4.663 -8.863 -0.790 1.00 0.26 H new ATOM 0 HG2 ARG A 9 -2.761 -9.047 -2.365 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.467 -7.322 -2.267 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.418 -7.975 0.410 1.00 0.47 H new ATOM 0 HD3 ARG A 9 -1.824 -9.471 -0.282 1.00 0.47 H new ATOM 0 HE ARG A 9 -0.549 -6.753 -0.777 1.00 0.69 H new ATOM 0 HH11 ARG A 9 -0.427 -10.271 -0.794 1.00 1.37 H new ATOM 0 HH12 ARG A 9 1.335 -10.305 -0.922 1.00 1.37 H new ATOM 0 HH21 ARG A 9 1.670 -6.846 -0.799 1.00 0.99 H new ATOM 0 HH22 ARG A 9 2.499 -8.401 -0.923 1.00 0.99 H new ATOM 149 N ARG A 10 -6.899 -8.851 -3.511 1.00 0.25 N ATOM 150 CA ARG A 10 -8.202 -9.593 -3.606 1.00 0.29 C ATOM 151 C ARG A 10 -9.399 -8.711 -3.269 1.00 0.24 C ATOM 152 O ARG A 10 -10.332 -8.603 -4.045 1.00 0.29 O ATOM 153 CB ARG A 10 -8.177 -10.800 -2.662 1.00 0.38 C ATOM 154 CG ARG A 10 -8.808 -12.008 -3.363 1.00 0.48 C ATOM 155 CD ARG A 10 -10.336 -11.889 -3.333 1.00 0.45 C ATOM 156 NE ARG A 10 -10.905 -12.512 -4.572 1.00 0.62 N ATOM 157 CZ ARG A 10 -11.160 -11.806 -5.648 1.00 0.69 C ATOM 158 NH1 ARG A 10 -11.038 -10.509 -5.659 1.00 0.61 N ATOM 159 NH2 ARG A 10 -11.543 -12.415 -6.727 1.00 0.93 N ATOM 0 H ARG A 10 -6.372 -8.831 -4.384 1.00 0.25 H new ATOM 0 HA ARG A 10 -8.315 -9.920 -4.640 1.00 0.29 H new ATOM 0 HB2 ARG A 10 -7.151 -11.028 -2.373 1.00 0.38 H new ATOM 0 HB3 ARG A 10 -8.723 -10.571 -1.747 1.00 0.38 H new ATOM 0 HG2 ARG A 10 -8.459 -12.064 -4.394 1.00 0.48 H new ATOM 0 HG3 ARG A 10 -8.496 -12.929 -2.870 1.00 0.48 H new ATOM 0 HD2 ARG A 10 -10.734 -12.384 -2.447 1.00 0.45 H new ATOM 0 HD3 ARG A 10 -10.630 -10.841 -3.271 1.00 0.45 H new ATOM 0 HE ARG A 10 -11.099 -13.513 -4.579 1.00 0.62 H new ATOM 0 HH11 ARG A 10 -10.738 -10.018 -4.817 1.00 0.61 H new ATOM 0 HH12 ARG A 10 -11.243 -9.985 -6.510 1.00 0.61 H new ATOM 0 HH21 ARG A 10 -11.643 -13.430 -6.732 1.00 0.93 H new ATOM 0 HH22 ARG A 10 -11.745 -11.879 -7.571 1.00 0.93 H new ATOM 173 N ARG A 11 -9.398 -8.127 -2.113 1.00 0.23 N ATOM 174 CA ARG A 11 -10.542 -7.284 -1.688 1.00 0.30 C ATOM 175 C ARG A 11 -10.067 -6.081 -0.854 1.00 0.24 C ATOM 176 O ARG A 11 -10.883 -5.396 -0.254 1.00 0.28 O ATOM 177 CB ARG A 11 -11.482 -8.159 -0.849 1.00 0.44 C ATOM 178 CG ARG A 11 -12.876 -7.529 -0.787 1.00 0.56 C ATOM 179 CD ARG A 11 -13.288 -7.363 0.677 1.00 0.59 C ATOM 180 NE ARG A 11 -12.741 -6.070 1.195 1.00 0.46 N ATOM 181 CZ ARG A 11 -13.171 -5.546 2.312 1.00 0.58 C ATOM 182 NH1 ARG A 11 -14.017 -6.182 3.068 1.00 0.72 N ATOM 183 NH2 ARG A 11 -12.745 -4.375 2.670 1.00 0.71 N ATOM 0 H ARG A 11 -8.642 -8.198 -1.432 1.00 0.23 H new ATOM 0 HA ARG A 11 -11.054 -6.893 -2.567 1.00 0.30 H new ATOM 0 HB2 ARG A 11 -11.545 -9.157 -1.282 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -11.082 -8.274 0.158 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -12.873 -6.561 -1.289 1.00 0.56 H new ATOM 0 HG3 ARG A 11 -13.596 -8.158 -1.311 1.00 0.56 H new ATOM 0 HD2 ARG A 11 -14.374 -7.374 0.766 1.00 0.59 H new ATOM 0 HD3 ARG A 11 -12.911 -8.196 1.271 1.00 0.59 H new ATOM 0 HE ARG A 11 -12.016 -5.587 0.664 1.00 0.46 H new ATOM 0 HH11 ARG A 11 -14.355 -7.104 2.792 1.00 0.72 H new ATOM 0 HH12 ARG A 11 -14.343 -5.759 3.937 1.00 0.72 H new ATOM 0 HH21 ARG A 11 -12.081 -3.872 2.082 1.00 0.71 H new ATOM 0 HH22 ARG A 11 -13.074 -3.957 3.540 1.00 0.71 H new ATOM 197 N PHE A 12 -8.778 -5.786 -0.791 1.00 0.18 N ATOM 198 CA PHE A 12 -8.376 -4.601 0.035 1.00 0.18 C ATOM 199 C PHE A 12 -7.090 -3.944 -0.460 1.00 0.15 C ATOM 200 O PHE A 12 -6.083 -4.586 -0.706 1.00 0.17 O ATOM 201 CB PHE A 12 -8.232 -4.998 1.521 1.00 0.21 C ATOM 202 CG PHE A 12 -6.999 -5.850 1.765 1.00 0.21 C ATOM 203 CD1 PHE A 12 -6.898 -7.115 1.185 1.00 0.24 C ATOM 204 CD2 PHE A 12 -5.973 -5.386 2.604 1.00 0.30 C ATOM 205 CE1 PHE A 12 -5.781 -7.918 1.429 1.00 0.28 C ATOM 206 CE2 PHE A 12 -4.858 -6.195 2.854 1.00 0.36 C ATOM 207 CZ PHE A 12 -4.761 -7.459 2.267 1.00 0.32 C ATOM 0 H PHE A 12 -8.023 -6.292 -1.255 1.00 0.18 H new ATOM 0 HA PHE A 12 -9.173 -3.865 -0.069 1.00 0.18 H new ATOM 0 HB2 PHE A 12 -8.178 -4.098 2.133 1.00 0.21 H new ATOM 0 HB3 PHE A 12 -9.120 -5.546 1.838 1.00 0.21 H new ATOM 0 HD1 PHE A 12 -7.688 -7.476 0.543 1.00 0.24 H new ATOM 0 HD2 PHE A 12 -6.044 -4.407 3.055 1.00 0.30 H new ATOM 0 HE1 PHE A 12 -5.706 -8.893 0.970 1.00 0.28 H new ATOM 0 HE2 PHE A 12 -4.070 -5.841 3.503 1.00 0.36 H new ATOM 0 HZ PHE A 12 -3.899 -8.080 2.460 1.00 0.32 H new ATOM 217 N CYS A 13 -7.132 -2.641 -0.557 1.00 0.16 N ATOM 218 CA CYS A 13 -5.935 -1.858 -0.977 1.00 0.17 C ATOM 219 C CYS A 13 -5.149 -1.550 0.287 1.00 0.17 C ATOM 220 O CYS A 13 -5.610 -0.851 1.171 1.00 0.23 O ATOM 221 CB CYS A 13 -6.360 -0.572 -1.693 1.00 0.22 C ATOM 222 SG CYS A 13 -6.114 -0.777 -3.479 1.00 0.27 S ATOM 0 H CYS A 13 -7.960 -2.078 -0.359 1.00 0.16 H new ATOM 0 HA CYS A 13 -5.322 -2.421 -1.681 1.00 0.17 H new ATOM 0 HB2 CYS A 13 -7.406 -0.352 -1.480 1.00 0.22 H new ATOM 0 HB3 CYS A 13 -5.776 0.272 -1.328 1.00 0.22 H new ATOM 227 N VAL A 14 -3.981 -2.113 0.391 1.00 0.17 N ATOM 228 CA VAL A 14 -3.151 -1.926 1.610 1.00 0.20 C ATOM 229 C VAL A 14 -1.959 -1.054 1.274 1.00 0.20 C ATOM 230 O VAL A 14 -1.204 -1.348 0.368 1.00 0.25 O ATOM 231 CB VAL A 14 -2.673 -3.287 2.130 1.00 0.25 C ATOM 232 CG1 VAL A 14 -3.208 -3.495 3.538 1.00 0.36 C ATOM 233 CG2 VAL A 14 -3.164 -4.419 1.219 1.00 0.23 C ATOM 0 H VAL A 14 -3.560 -2.703 -0.327 1.00 0.17 H new ATOM 0 HA VAL A 14 -3.747 -1.443 2.385 1.00 0.20 H new ATOM 0 HB VAL A 14 -1.583 -3.301 2.138 1.00 0.25 H new ATOM 0 HG11 VAL A 14 -2.873 -4.461 3.916 1.00 0.36 H new ATOM 0 HG12 VAL A 14 -2.838 -2.703 4.189 1.00 0.36 H new ATOM 0 HG13 VAL A 14 -4.298 -3.471 3.520 1.00 0.36 H new ATOM 0 HG21 VAL A 14 -2.814 -5.376 1.606 1.00 0.23 H new ATOM 0 HG22 VAL A 14 -4.254 -4.416 1.190 1.00 0.23 H new ATOM 0 HG23 VAL A 14 -2.774 -4.271 0.212 1.00 0.23 H new ATOM 243 N CYS A 15 -1.801 0.027 1.986 1.00 0.22 N ATOM 244 CA CYS A 15 -0.673 0.956 1.704 1.00 0.23 C ATOM 245 C CYS A 15 0.339 0.963 2.857 1.00 0.25 C ATOM 246 O CYS A 15 -0.019 1.098 4.012 1.00 0.33 O ATOM 247 CB CYS A 15 -1.239 2.357 1.497 1.00 0.26 C ATOM 248 SG CYS A 15 -0.016 3.378 0.635 1.00 0.29 S ATOM 0 H CYS A 15 -2.409 0.308 2.755 1.00 0.22 H new ATOM 0 HA CYS A 15 -0.150 0.623 0.807 1.00 0.23 H new ATOM 0 HB2 CYS A 15 -2.161 2.307 0.917 1.00 0.26 H new ATOM 0 HB3 CYS A 15 -1.491 2.805 2.458 1.00 0.26 H new ATOM 253 N VAL A 16 1.604 0.829 2.535 1.00 0.25 N ATOM 254 CA VAL A 16 2.674 0.826 3.588 1.00 0.31 C ATOM 255 C VAL A 16 3.701 1.936 3.301 1.00 0.25 C ATOM 256 O VAL A 16 3.620 2.634 2.298 1.00 0.34 O ATOM 257 CB VAL A 16 3.396 -0.534 3.605 1.00 0.40 C ATOM 258 CG1 VAL A 16 3.557 -1.005 5.052 1.00 0.63 C ATOM 259 CG2 VAL A 16 2.589 -1.582 2.834 1.00 0.49 C ATOM 0 H VAL A 16 1.945 0.721 1.580 1.00 0.25 H new ATOM 0 HA VAL A 16 2.206 1.003 4.557 1.00 0.31 H new ATOM 0 HB VAL A 16 4.371 -0.415 3.133 1.00 0.40 H new ATOM 0 HG11 VAL A 16 4.068 -1.968 5.067 1.00 0.63 H new ATOM 0 HG12 VAL A 16 4.143 -0.275 5.609 1.00 0.63 H new ATOM 0 HG13 VAL A 16 2.574 -1.109 5.512 1.00 0.63 H new ATOM 0 HG21 VAL A 16 3.115 -2.536 2.857 1.00 0.49 H new ATOM 0 HG22 VAL A 16 1.608 -1.697 3.295 1.00 0.49 H new ATOM 0 HG23 VAL A 16 2.468 -1.260 1.800 1.00 0.49 H new ATOM 269 N GLY A 17 4.661 2.104 4.180 1.00 0.23 N ATOM 270 CA GLY A 17 5.704 3.163 3.983 1.00 0.25 C ATOM 271 C GLY A 17 7.061 2.663 4.492 1.00 0.25 C ATOM 272 O GLY A 17 7.804 3.398 5.113 1.00 0.46 O ATOM 0 H GLY A 17 4.768 1.550 5.030 1.00 0.23 H new ATOM 0 HA2 GLY A 17 5.776 3.423 2.927 1.00 0.25 H new ATOM 0 HA3 GLY A 17 5.418 4.070 4.516 1.00 0.25 H new ATOM 276 N ARG A 18 7.389 1.419 4.230 1.00 0.34 N ATOM 277 CA ARG A 18 8.698 0.868 4.695 1.00 0.42 C ATOM 278 C ARG A 18 9.753 1.053 3.590 1.00 0.46 C ATOM 279 O ARG A 18 10.054 0.136 2.846 1.00 0.63 O ATOM 280 CB ARG A 18 8.529 -0.622 5.035 1.00 0.57 C ATOM 281 CG ARG A 18 9.481 -1.007 6.177 1.00 0.75 C ATOM 282 CD ARG A 18 10.934 -0.950 5.693 1.00 0.79 C ATOM 283 NE ARG A 18 11.052 -1.651 4.375 1.00 0.81 N ATOM 284 CZ ARG A 18 11.288 -2.934 4.302 1.00 1.01 C ATOM 285 NH1 ARG A 18 11.317 -3.671 5.373 1.00 1.17 N ATOM 286 NH2 ARG A 18 11.496 -3.480 3.144 1.00 1.16 N ATOM 0 H ARG A 18 6.804 0.762 3.713 1.00 0.34 H new ATOM 0 HA ARG A 18 9.030 1.398 5.588 1.00 0.42 H new ATOM 0 HB2 ARG A 18 7.498 -0.823 5.326 1.00 0.57 H new ATOM 0 HB3 ARG A 18 8.737 -1.231 4.155 1.00 0.57 H new ATOM 0 HG2 ARG A 18 9.343 -0.329 7.020 1.00 0.75 H new ATOM 0 HG3 ARG A 18 9.247 -2.010 6.533 1.00 0.75 H new ATOM 0 HD2 ARG A 18 11.255 0.087 5.595 1.00 0.79 H new ATOM 0 HD3 ARG A 18 11.591 -1.419 6.426 1.00 0.79 H new ATOM 0 HE ARG A 18 10.946 -1.114 3.514 1.00 0.81 H new ATOM 0 HH11 ARG A 18 11.154 -3.249 6.287 1.00 1.17 H new ATOM 0 HH12 ARG A 18 11.503 -4.671 5.299 1.00 1.17 H new ATOM 0 HH21 ARG A 18 11.475 -2.908 2.299 1.00 1.16 H new ATOM 0 HH22 ARG A 18 11.681 -4.481 3.078 1.00 1.16 H new HETATM 300 N NH2 A 19 10.333 2.208 3.453 1.00 0.58 N TER 303 NH2 A 19