USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 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+ 159:sc= 0.0235 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= 0.66 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.797 10.371 -0.059 1.00 1.75 N ATOM 2 CA ARG A 1 12.491 10.020 -0.705 1.00 1.07 C ATOM 3 C ARG A 1 11.711 9.057 0.206 1.00 1.10 C ATOM 4 O ARG A 1 12.267 8.485 1.125 1.00 1.49 O ATOM 5 CB ARG A 1 12.753 9.349 -2.063 1.00 1.23 C ATOM 6 CG ARG A 1 12.194 10.227 -3.192 1.00 1.44 C ATOM 7 CD ARG A 1 12.563 9.610 -4.546 1.00 2.11 C ATOM 8 NE ARG A 1 12.268 10.588 -5.643 1.00 2.66 N ATOM 9 CZ ARG A 1 12.539 10.303 -6.892 1.00 3.39 C ATOM 10 NH1 ARG A 1 12.965 9.120 -7.227 1.00 3.74 N ATOM 11 NH2 ARG A 1 12.392 11.212 -7.806 1.00 4.10 N ATOM 0 H1 ARG A 1 14.462 10.711 -0.783 1.00 1.75 H new ATOM 0 H2 ARG A 1 13.645 11.118 0.649 1.00 1.75 H new ATOM 0 H3 ARG A 1 14.192 9.529 0.406 1.00 1.75 H new ATOM 0 HA ARG A 1 11.906 10.927 -0.858 1.00 1.07 H new ATOM 0 HB2 ARG A 1 13.823 9.197 -2.204 1.00 1.23 H new ATOM 0 HB3 ARG A 1 12.285 8.365 -2.089 1.00 1.23 H new ATOM 0 HG2 ARG A 1 11.111 10.310 -3.101 1.00 1.44 H new ATOM 0 HG3 ARG A 1 12.599 11.236 -3.117 1.00 1.44 H new ATOM 0 HD2 ARG A 1 13.619 9.342 -4.559 1.00 2.11 H new ATOM 0 HD3 ARG A 1 11.999 8.691 -4.704 1.00 2.11 H new ATOM 0 HE ARG A 1 11.850 11.489 -5.413 1.00 2.66 H new ATOM 0 HH11 ARG A 1 13.091 8.402 -6.513 1.00 3.74 H new ATOM 0 HH12 ARG A 1 13.173 8.910 -8.203 1.00 3.74 H new ATOM 0 HH21 ARG A 1 12.067 12.144 -7.550 1.00 4.10 H new ATOM 0 HH22 ARG A 1 12.602 10.994 -8.780 1.00 4.10 H new ATOM 27 N GLY A 2 10.432 8.880 -0.036 1.00 1.03 N ATOM 28 CA GLY A 2 9.619 7.959 0.824 1.00 1.14 C ATOM 29 C GLY A 2 9.207 6.717 0.027 1.00 0.81 C ATOM 30 O GLY A 2 8.465 6.807 -0.935 1.00 0.98 O ATOM 0 H GLY A 2 9.917 9.333 -0.791 1.00 1.03 H new ATOM 0 HA2 GLY A 2 10.197 7.663 1.700 1.00 1.14 H new ATOM 0 HA3 GLY A 2 8.732 8.478 1.188 1.00 1.14 H new ATOM 34 N GLY A 3 9.677 5.559 0.429 1.00 0.70 N ATOM 35 CA GLY A 3 9.316 4.295 -0.289 1.00 0.66 C ATOM 36 C GLY A 3 7.983 3.768 0.246 1.00 0.58 C ATOM 37 O GLY A 3 7.947 2.860 1.059 1.00 0.61 O ATOM 0 H GLY A 3 10.299 5.435 1.228 1.00 0.70 H new ATOM 0 HA2 GLY A 3 9.242 4.481 -1.360 1.00 0.66 H new ATOM 0 HA3 GLY A 3 10.097 3.548 -0.148 1.00 0.66 H new ATOM 41 N ARG A 4 6.887 4.332 -0.199 1.00 0.54 N ATOM 42 CA ARG A 4 5.552 3.874 0.284 1.00 0.49 C ATOM 43 C ARG A 4 4.802 3.163 -0.846 1.00 0.53 C ATOM 44 O ARG A 4 4.777 3.617 -1.977 1.00 0.64 O ATOM 45 CB ARG A 4 4.745 5.085 0.764 1.00 0.53 C ATOM 46 CG ARG A 4 3.398 4.626 1.337 1.00 0.53 C ATOM 47 CD ARG A 4 2.259 5.319 0.586 1.00 0.66 C ATOM 48 NE ARG A 4 2.261 4.872 -0.844 1.00 0.68 N ATOM 49 CZ ARG A 4 1.673 5.574 -1.774 1.00 0.84 C ATOM 50 NH1 ARG A 4 0.963 6.621 -1.471 1.00 0.99 N ATOM 51 NH2 ARG A 4 1.811 5.230 -3.017 1.00 0.91 N ATOM 0 H ARG A 4 6.862 5.092 -0.878 1.00 0.54 H new ATOM 0 HA ARG A 4 5.686 3.175 1.110 1.00 0.49 H new ATOM 0 HB2 ARG A 4 5.307 5.628 1.524 1.00 0.53 H new ATOM 0 HB3 ARG A 4 4.581 5.774 -0.064 1.00 0.53 H new ATOM 0 HG2 ARG A 4 3.302 3.544 1.246 1.00 0.53 H new ATOM 0 HG3 ARG A 4 3.344 4.862 2.400 1.00 0.53 H new ATOM 0 HD2 ARG A 4 1.303 5.080 1.052 1.00 0.66 H new ATOM 0 HD3 ARG A 4 2.378 6.401 0.640 1.00 0.66 H new ATOM 0 HE ARG A 4 2.731 4.002 -1.096 1.00 0.68 H new ATOM 0 HH11 ARG A 4 0.860 6.903 -0.496 1.00 0.99 H new ATOM 0 HH12 ARG A 4 0.509 7.160 -2.208 1.00 0.99 H new ATOM 0 HH21 ARG A 4 2.376 4.416 -3.261 1.00 0.91 H new ATOM 0 HH22 ARG A 4 1.355 5.773 -3.750 1.00 0.91 H new ATOM 65 N LEU A 5 4.170 2.063 -0.538 1.00 0.48 N ATOM 66 CA LEU A 5 3.400 1.312 -1.575 1.00 0.54 C ATOM 67 C LEU A 5 1.952 1.122 -1.125 1.00 0.47 C ATOM 68 O LEU A 5 1.655 0.950 0.048 1.00 0.40 O ATOM 69 CB LEU A 5 4.037 -0.055 -1.819 1.00 0.57 C ATOM 70 CG LEU A 5 4.184 -0.771 -0.490 1.00 0.49 C ATOM 71 CD1 LEU A 5 4.159 -2.281 -0.716 1.00 0.57 C ATOM 72 CD2 LEU A 5 5.514 -0.390 0.168 1.00 0.53 C ATOM 0 H LEU A 5 4.153 1.648 0.394 1.00 0.48 H new ATOM 0 HA LEU A 5 3.417 1.888 -2.500 1.00 0.54 H new ATOM 0 HB2 LEU A 5 3.420 -0.643 -2.498 1.00 0.57 H new ATOM 0 HB3 LEU A 5 5.011 0.062 -2.294 1.00 0.57 H new ATOM 0 HG LEU A 5 3.359 -0.478 0.160 1.00 0.49 H new ATOM 0 HD11 LEU A 5 4.265 -2.794 0.240 1.00 0.57 H new ATOM 0 HD12 LEU A 5 3.213 -2.564 -1.177 1.00 0.57 H new ATOM 0 HD13 LEU A 5 4.982 -2.564 -1.373 1.00 0.57 H new ATOM 0 HD21 LEU A 5 5.610 -0.909 1.122 1.00 0.53 H new ATOM 0 HD22 LEU A 5 6.338 -0.676 -0.485 1.00 0.53 H new ATOM 0 HD23 LEU A 5 5.541 0.687 0.337 1.00 0.53 H new ATOM 84 N CYS A 6 1.063 1.134 -2.072 1.00 0.53 N ATOM 85 CA CYS A 6 -0.383 0.934 -1.786 1.00 0.50 C ATOM 86 C CYS A 6 -0.946 0.047 -2.891 1.00 0.52 C ATOM 87 O CYS A 6 -0.743 0.310 -4.063 1.00 0.64 O ATOM 88 CB CYS A 6 -1.117 2.281 -1.783 1.00 0.59 C ATOM 89 SG CYS A 6 -0.574 3.267 -0.368 1.00 0.58 S ATOM 0 H CYS A 6 1.282 1.278 -3.058 1.00 0.53 H new ATOM 0 HA CYS A 6 -0.516 0.473 -0.807 1.00 0.50 H new ATOM 0 HB2 CYS A 6 -0.917 2.817 -2.711 1.00 0.59 H new ATOM 0 HB3 CYS A 6 -2.194 2.119 -1.734 1.00 0.59 H new ATOM 94 N TYR A 7 -1.611 -1.016 -2.539 1.00 0.44 N ATOM 95 CA TYR A 7 -2.137 -1.937 -3.596 1.00 0.48 C ATOM 96 C TYR A 7 -3.234 -2.851 -3.049 1.00 0.38 C ATOM 97 O TYR A 7 -3.389 -3.006 -1.852 1.00 0.31 O ATOM 98 CB TYR A 7 -0.981 -2.806 -4.102 1.00 0.51 C ATOM 99 CG TYR A 7 -0.266 -3.449 -2.936 1.00 0.43 C ATOM 100 CD1 TYR A 7 0.639 -2.707 -2.166 1.00 0.44 C ATOM 101 CD2 TYR A 7 -0.512 -4.787 -2.629 1.00 0.43 C ATOM 102 CE1 TYR A 7 1.295 -3.308 -1.088 1.00 0.40 C ATOM 103 CE2 TYR A 7 0.144 -5.387 -1.553 1.00 0.43 C ATOM 104 CZ TYR A 7 1.046 -4.653 -0.781 1.00 0.39 C ATOM 105 OH TYR A 7 1.693 -5.262 0.282 1.00 0.43 O ATOM 0 H TYR A 7 -1.814 -1.290 -1.578 1.00 0.44 H new ATOM 0 HA TYR A 7 -2.562 -1.335 -4.399 1.00 0.48 H new ATOM 0 HB2 TYR A 7 -1.361 -3.575 -4.774 1.00 0.51 H new ATOM 0 HB3 TYR A 7 -0.282 -2.197 -4.676 1.00 0.51 H new ATOM 0 HD1 TYR A 7 0.830 -1.671 -2.405 1.00 0.44 H new ATOM 0 HD2 TYR A 7 -1.210 -5.358 -3.223 1.00 0.43 H new ATOM 0 HE1 TYR A 7 1.992 -2.737 -0.493 1.00 0.40 H new ATOM 0 HE2 TYR A 7 -0.047 -6.423 -1.317 1.00 0.43 H new ATOM 0 HH TYR A 7 1.888 -4.594 0.972 1.00 0.43 H new ATOM 115 N CYS A 8 -3.983 -3.473 -3.930 1.00 0.42 N ATOM 116 CA CYS A 8 -5.064 -4.403 -3.484 1.00 0.33 C ATOM 117 C CYS A 8 -4.542 -5.835 -3.503 1.00 0.30 C ATOM 118 O CYS A 8 -4.238 -6.391 -4.541 1.00 0.41 O ATOM 119 CB CYS A 8 -6.296 -4.253 -4.386 1.00 0.41 C ATOM 120 SG CYS A 8 -7.617 -3.414 -3.465 1.00 0.44 S ATOM 0 H CYS A 8 -3.890 -3.375 -4.941 1.00 0.42 H new ATOM 0 HA CYS A 8 -5.362 -4.155 -2.465 1.00 0.33 H new ATOM 0 HB2 CYS A 8 -6.040 -3.682 -5.278 1.00 0.41 H new ATOM 0 HB3 CYS A 8 -6.637 -5.233 -4.721 1.00 0.41 H new ATOM 125 N ARG A 9 -4.426 -6.421 -2.339 1.00 0.23 N ATOM 126 CA ARG A 9 -3.909 -7.809 -2.229 1.00 0.30 C ATOM 127 C ARG A 9 -5.075 -8.805 -2.158 1.00 0.31 C ATOM 128 O ARG A 9 -5.752 -8.922 -1.150 1.00 0.34 O ATOM 129 CB ARG A 9 -3.045 -7.923 -0.967 1.00 0.38 C ATOM 130 CG ARG A 9 -1.798 -8.762 -1.262 1.00 0.44 C ATOM 131 CD ARG A 9 -1.052 -9.038 0.047 1.00 0.51 C ATOM 132 NE ARG A 9 0.137 -8.129 0.147 1.00 0.50 N ATOM 133 CZ ARG A 9 1.272 -8.419 -0.438 1.00 0.58 C ATOM 134 NH1 ARG A 9 1.446 -9.558 -1.039 1.00 0.69 N ATOM 135 NH2 ARG A 9 2.231 -7.547 -0.437 1.00 0.60 N ATOM 0 H ARG A 9 -4.673 -5.986 -1.450 1.00 0.23 H new ATOM 0 HA ARG A 9 -3.308 -8.043 -3.108 1.00 0.30 H new ATOM 0 HB2 ARG A 9 -2.753 -6.930 -0.625 1.00 0.38 H new ATOM 0 HB3 ARG A 9 -3.620 -8.381 -0.162 1.00 0.38 H new ATOM 0 HG2 ARG A 9 -2.082 -9.701 -1.737 1.00 0.44 H new ATOM 0 HG3 ARG A 9 -1.148 -8.235 -1.960 1.00 0.44 H new ATOM 0 HD2 ARG A 9 -1.716 -8.880 0.897 1.00 0.51 H new ATOM 0 HD3 ARG A 9 -0.731 -10.079 0.082 1.00 0.51 H new ATOM 0 HE ARG A 9 0.060 -7.265 0.683 1.00 0.50 H new ATOM 0 HH11 ARG A 9 0.691 -10.244 -1.061 1.00 0.69 H new ATOM 0 HH12 ARG A 9 2.337 -9.766 -1.489 1.00 0.69 H new ATOM 0 HH21 ARG A 9 2.098 -6.643 0.017 1.00 0.60 H new ATOM 0 HH22 ARG A 9 3.118 -7.764 -0.890 1.00 0.60 H new ATOM 149 N ARG A 10 -5.290 -9.519 -3.236 1.00 0.39 N ATOM 150 CA ARG A 10 -6.374 -10.562 -3.328 1.00 0.47 C ATOM 151 C ARG A 10 -7.767 -9.983 -3.097 1.00 0.38 C ATOM 152 O ARG A 10 -8.655 -10.146 -3.915 1.00 0.43 O ATOM 153 CB ARG A 10 -6.108 -11.673 -2.305 1.00 0.60 C ATOM 154 CG ARG A 10 -6.647 -13.003 -2.845 1.00 0.78 C ATOM 155 CD ARG A 10 -8.138 -13.139 -2.511 1.00 0.78 C ATOM 156 NE ARG A 10 -8.765 -14.113 -3.461 1.00 0.92 N ATOM 157 CZ ARG A 10 -9.244 -13.733 -4.622 1.00 0.91 C ATOM 158 NH1 ARG A 10 -9.298 -12.473 -4.954 1.00 0.80 N ATOM 159 NH2 ARG A 10 -9.665 -14.631 -5.460 1.00 1.07 N ATOM 0 H ARG A 10 -4.741 -9.421 -4.090 1.00 0.39 H new ATOM 0 HA ARG A 10 -6.351 -10.962 -4.342 1.00 0.47 H new ATOM 0 HB2 ARG A 10 -5.039 -11.754 -2.109 1.00 0.60 H new ATOM 0 HB3 ARG A 10 -6.588 -11.432 -1.357 1.00 0.60 H new ATOM 0 HG2 ARG A 10 -6.502 -13.053 -3.924 1.00 0.78 H new ATOM 0 HG3 ARG A 10 -6.091 -13.834 -2.410 1.00 0.78 H new ATOM 0 HD2 ARG A 10 -8.264 -13.481 -1.484 1.00 0.78 H new ATOM 0 HD3 ARG A 10 -8.630 -12.170 -2.587 1.00 0.78 H new ATOM 0 HE ARG A 10 -8.821 -15.097 -3.199 1.00 0.92 H new ATOM 0 HH11 ARG A 10 -8.964 -11.760 -4.306 1.00 0.80 H new ATOM 0 HH12 ARG A 10 -9.674 -12.201 -5.862 1.00 0.80 H new ATOM 0 HH21 ARG A 10 -9.621 -15.620 -5.213 1.00 1.07 H new ATOM 0 HH22 ARG A 10 -10.039 -14.348 -6.366 1.00 1.07 H new ATOM 173 N ARG A 11 -7.970 -9.360 -1.982 1.00 0.31 N ATOM 174 CA ARG A 11 -9.307 -8.797 -1.658 1.00 0.31 C ATOM 175 C ARG A 11 -9.172 -7.506 -0.828 1.00 0.31 C ATOM 176 O ARG A 11 -10.144 -7.049 -0.248 1.00 0.41 O ATOM 177 CB ARG A 11 -10.095 -9.843 -0.855 1.00 0.41 C ATOM 178 CG ARG A 11 -11.469 -10.080 -1.499 1.00 0.46 C ATOM 179 CD ARG A 11 -12.355 -8.839 -1.333 1.00 0.47 C ATOM 180 NE ARG A 11 -12.181 -8.267 0.042 1.00 0.52 N ATOM 181 CZ ARG A 11 -12.964 -8.604 1.033 1.00 0.65 C ATOM 182 NH1 ARG A 11 -13.857 -9.538 0.895 1.00 0.71 N ATOM 183 NH2 ARG A 11 -12.847 -7.992 2.171 1.00 0.74 N ATOM 0 H ARG A 11 -7.258 -9.212 -1.267 1.00 0.31 H new ATOM 0 HA ARG A 11 -9.828 -8.554 -2.584 1.00 0.31 H new ATOM 0 HB2 ARG A 11 -9.537 -10.779 -0.816 1.00 0.41 H new ATOM 0 HB3 ARG A 11 -10.221 -9.504 0.173 1.00 0.41 H new ATOM 0 HG2 ARG A 11 -11.347 -10.310 -2.558 1.00 0.46 H new ATOM 0 HG3 ARG A 11 -11.950 -10.943 -1.039 1.00 0.46 H new ATOM 0 HD2 ARG A 11 -12.094 -8.092 -2.083 1.00 0.47 H new ATOM 0 HD3 ARG A 11 -13.400 -9.103 -1.497 1.00 0.47 H new ATOM 0 HE ARG A 11 -11.431 -7.596 0.209 1.00 0.52 H new ATOM 0 HH11 ARG A 11 -13.956 -10.021 0.002 1.00 0.71 H new ATOM 0 HH12 ARG A 11 -14.459 -9.788 1.679 1.00 0.71 H new ATOM 0 HH21 ARG A 11 -12.150 -7.256 2.285 1.00 0.74 H new ATOM 0 HH22 ARG A 11 -13.452 -8.246 2.951 1.00 0.74 H new ATOM 197 N PHE A 12 -8.007 -6.895 -0.745 1.00 0.24 N ATOM 198 CA PHE A 12 -7.936 -5.644 0.075 1.00 0.31 C ATOM 199 C PHE A 12 -6.837 -4.699 -0.404 1.00 0.26 C ATOM 200 O PHE A 12 -5.724 -5.097 -0.689 1.00 0.20 O ATOM 201 CB PHE A 12 -7.722 -5.987 1.561 1.00 0.40 C ATOM 202 CG PHE A 12 -6.349 -6.570 1.794 1.00 0.36 C ATOM 203 CD1 PHE A 12 -6.129 -7.939 1.617 1.00 0.41 C ATOM 204 CD2 PHE A 12 -5.303 -5.738 2.204 1.00 0.35 C ATOM 205 CE1 PHE A 12 -4.857 -8.478 1.849 1.00 0.45 C ATOM 206 CE2 PHE A 12 -4.033 -6.275 2.439 1.00 0.37 C ATOM 207 CZ PHE A 12 -3.809 -7.644 2.261 1.00 0.42 C ATOM 0 H PHE A 12 -7.139 -7.194 -1.190 1.00 0.24 H new ATOM 0 HA PHE A 12 -8.889 -5.129 -0.047 1.00 0.31 H new ATOM 0 HB2 PHE A 12 -7.846 -5.089 2.166 1.00 0.40 H new ATOM 0 HB3 PHE A 12 -8.482 -6.698 1.886 1.00 0.40 H new ATOM 0 HD1 PHE A 12 -6.939 -8.580 1.302 1.00 0.41 H new ATOM 0 HD2 PHE A 12 -5.476 -4.680 2.339 1.00 0.35 H new ATOM 0 HE1 PHE A 12 -4.684 -9.535 1.710 1.00 0.45 H new ATOM 0 HE2 PHE A 12 -3.226 -5.633 2.758 1.00 0.37 H new ATOM 0 HZ PHE A 12 -2.828 -8.058 2.441 1.00 0.42 H new ATOM 217 N CYS A 13 -7.160 -3.435 -0.450 1.00 0.33 N ATOM 218 CA CYS A 13 -6.167 -2.400 -0.864 1.00 0.36 C ATOM 219 C CYS A 13 -5.405 -1.968 0.368 1.00 0.35 C ATOM 220 O CYS A 13 -5.973 -1.727 1.418 1.00 0.45 O ATOM 221 CB CYS A 13 -6.864 -1.206 -1.502 1.00 0.50 C ATOM 222 SG CYS A 13 -7.000 -1.492 -3.290 1.00 0.55 S ATOM 0 H CYS A 13 -8.083 -3.070 -0.215 1.00 0.33 H new ATOM 0 HA CYS A 13 -5.485 -2.815 -1.606 1.00 0.36 H new ATOM 0 HB2 CYS A 13 -7.853 -1.070 -1.066 1.00 0.50 H new ATOM 0 HB3 CYS A 13 -6.301 -0.293 -1.308 1.00 0.50 H new ATOM 227 N VAL A 14 -4.113 -1.934 0.259 1.00 0.30 N ATOM 228 CA VAL A 14 -3.278 -1.595 1.423 1.00 0.29 C ATOM 229 C VAL A 14 -2.405 -0.376 1.142 1.00 0.33 C ATOM 230 O VAL A 14 -2.265 0.068 0.016 1.00 0.39 O ATOM 231 CB VAL A 14 -2.412 -2.814 1.717 1.00 0.22 C ATOM 232 CG1 VAL A 14 -1.219 -2.857 0.763 1.00 0.22 C ATOM 233 CG2 VAL A 14 -1.936 -2.777 3.163 1.00 0.28 C ATOM 0 H VAL A 14 -3.598 -2.130 -0.600 1.00 0.30 H new ATOM 0 HA VAL A 14 -3.905 -1.342 2.278 1.00 0.29 H new ATOM 0 HB VAL A 14 -3.006 -3.715 1.567 1.00 0.22 H new ATOM 0 HG11 VAL A 14 -0.608 -3.732 0.983 1.00 0.22 H new ATOM 0 HG12 VAL A 14 -1.577 -2.914 -0.265 1.00 0.22 H new ATOM 0 HG13 VAL A 14 -0.620 -1.955 0.889 1.00 0.22 H new ATOM 0 HG21 VAL A 14 -1.318 -3.652 3.365 1.00 0.28 H new ATOM 0 HG22 VAL A 14 -1.351 -1.873 3.330 1.00 0.28 H new ATOM 0 HG23 VAL A 14 -2.798 -2.780 3.830 1.00 0.28 H new ATOM 243 N CYS A 15 -1.811 0.136 2.182 1.00 0.34 N ATOM 244 CA CYS A 15 -0.908 1.326 2.073 1.00 0.38 C ATOM 245 C CYS A 15 0.214 1.173 3.106 1.00 0.35 C ATOM 246 O CYS A 15 -0.032 1.197 4.299 1.00 0.41 O ATOM 247 CB CYS A 15 -1.701 2.607 2.365 1.00 0.51 C ATOM 248 SG CYS A 15 -2.212 3.374 0.808 1.00 0.61 S ATOM 0 H CYS A 15 -1.914 -0.227 3.130 1.00 0.34 H new ATOM 0 HA CYS A 15 -0.492 1.390 1.068 1.00 0.38 H new ATOM 0 HB2 CYS A 15 -2.576 2.374 2.972 1.00 0.51 H new ATOM 0 HB3 CYS A 15 -1.090 3.302 2.941 1.00 0.51 H new ATOM 253 N VAL A 16 1.433 0.994 2.665 1.00 0.32 N ATOM 254 CA VAL A 16 2.559 0.810 3.636 1.00 0.31 C ATOM 255 C VAL A 16 3.806 1.574 3.168 1.00 0.33 C ATOM 256 O VAL A 16 4.103 1.646 1.987 1.00 0.38 O ATOM 257 CB VAL A 16 2.866 -0.694 3.776 1.00 0.32 C ATOM 258 CG1 VAL A 16 2.742 -1.392 2.418 1.00 0.34 C ATOM 259 CG2 VAL A 16 4.286 -0.898 4.311 1.00 0.36 C ATOM 0 H VAL A 16 1.699 0.967 1.681 1.00 0.32 H new ATOM 0 HA VAL A 16 2.267 1.210 4.607 1.00 0.31 H new ATOM 0 HB VAL A 16 2.147 -1.124 4.473 1.00 0.32 H new ATOM 0 HG11 VAL A 16 2.962 -2.453 2.533 1.00 0.34 H new ATOM 0 HG12 VAL A 16 1.728 -1.271 2.038 1.00 0.34 H new ATOM 0 HG13 VAL A 16 3.448 -0.949 1.716 1.00 0.34 H new ATOM 0 HG21 VAL A 16 4.490 -1.965 4.405 1.00 0.36 H new ATOM 0 HG22 VAL A 16 5.002 -0.451 3.621 1.00 0.36 H new ATOM 0 HG23 VAL A 16 4.378 -0.423 5.288 1.00 0.36 H new ATOM 269 N GLY A 17 4.533 2.141 4.102 1.00 0.35 N ATOM 270 CA GLY A 17 5.770 2.910 3.753 1.00 0.41 C ATOM 271 C GLY A 17 7.006 2.180 4.285 1.00 0.38 C ATOM 272 O GLY A 17 7.117 1.930 5.470 1.00 0.38 O ATOM 0 H GLY A 17 4.320 2.103 5.099 1.00 0.35 H new ATOM 0 HA2 GLY A 17 5.843 3.026 2.672 1.00 0.41 H new ATOM 0 HA3 GLY A 17 5.718 3.912 4.179 1.00 0.41 H new ATOM 276 N ARG A 18 7.933 1.847 3.411 1.00 0.45 N ATOM 277 CA ARG A 18 9.183 1.133 3.831 1.00 0.50 C ATOM 278 C ARG A 18 8.825 -0.253 4.400 1.00 0.59 C ATOM 279 O ARG A 18 8.394 -0.379 5.531 1.00 0.61 O ATOM 280 CB ARG A 18 9.927 1.985 4.877 1.00 0.43 C ATOM 281 CG ARG A 18 11.024 1.158 5.563 1.00 0.52 C ATOM 282 CD ARG A 18 10.829 1.211 7.082 1.00 0.55 C ATOM 283 NE ARG A 18 9.435 0.776 7.418 1.00 0.59 N ATOM 284 CZ ARG A 18 8.986 0.830 8.642 1.00 0.78 C ATOM 285 NH1 ARG A 18 9.728 1.292 9.604 1.00 0.87 N ATOM 286 NH2 ARG A 18 7.784 0.420 8.902 1.00 0.95 N ATOM 0 H ARG A 18 7.873 2.043 2.412 1.00 0.45 H new ATOM 0 HA ARG A 18 9.836 0.988 2.970 1.00 0.50 H new ATOM 0 HB2 ARG A 18 10.369 2.858 4.396 1.00 0.43 H new ATOM 0 HB3 ARG A 18 9.222 2.354 5.622 1.00 0.43 H new ATOM 0 HG2 ARG A 18 10.986 0.125 5.217 1.00 0.52 H new ATOM 0 HG3 ARG A 18 12.007 1.547 5.298 1.00 0.52 H new ATOM 0 HD2 ARG A 18 11.553 0.563 7.576 1.00 0.55 H new ATOM 0 HD3 ARG A 18 11.005 2.223 7.448 1.00 0.55 H new ATOM 0 HE ARG A 18 8.826 0.431 6.676 1.00 0.59 H new ATOM 0 HH11 ARG A 18 10.674 1.618 9.407 1.00 0.87 H new ATOM 0 HH12 ARG A 18 9.364 1.328 10.556 1.00 0.87 H new ATOM 0 HH21 ARG A 18 7.195 0.058 8.152 1.00 0.95 H new ATOM 0 HH22 ARG A 18 7.427 0.460 9.857 1.00 0.95 H new HETATM 300 N NH2 A 19 8.991 -1.310 3.658 1.00 0.74 N TER 303 NH2 A 19