USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 LYS N :NH3+ 152:sc=0.000452 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.624 -8.667 8.390 1.00 4.86 N ATOM 2 CA LYS A 1 -6.802 -9.008 7.200 1.00 4.31 C ATOM 3 C LYS A 1 -5.316 -8.809 7.481 1.00 3.38 C ATOM 4 O LYS A 1 -4.910 -8.626 8.629 1.00 3.60 O ATOM 5 CB LYS A 1 -7.246 -8.125 6.031 1.00 4.84 C ATOM 6 CG LYS A 1 -7.972 -8.888 4.936 1.00 5.37 C ATOM 7 CD LYS A 1 -7.030 -9.278 3.810 1.00 6.03 C ATOM 8 CE LYS A 1 -6.286 -10.567 4.127 1.00 6.47 C ATOM 9 NZ LYS A 1 -6.918 -11.748 3.478 1.00 6.75 N ATOM 0 H1 LYS A 1 -8.566 -8.350 8.082 1.00 4.86 H new ATOM 0 H2 LYS A 1 -7.722 -9.506 8.996 1.00 4.86 H new ATOM 0 H3 LYS A 1 -7.160 -7.906 8.926 1.00 4.86 H new ATOM 0 HA LYS A 1 -6.949 -10.059 6.952 1.00 4.31 H new ATOM 0 HB2 LYS A 1 -7.899 -7.338 6.408 1.00 4.84 H new ATOM 0 HB3 LYS A 1 -6.371 -7.636 5.603 1.00 4.84 H new ATOM 0 HG2 LYS A 1 -8.428 -9.784 5.357 1.00 5.37 H new ATOM 0 HG3 LYS A 1 -8.781 -8.275 4.539 1.00 5.37 H new ATOM 0 HD2 LYS A 1 -7.596 -9.401 2.887 1.00 6.03 H new ATOM 0 HD3 LYS A 1 -6.313 -8.475 3.640 1.00 6.03 H new ATOM 0 HE2 LYS A 1 -5.252 -10.480 3.794 1.00 6.47 H new ATOM 0 HE3 LYS A 1 -6.262 -10.716 5.207 1.00 6.47 H new ATOM 0 HZ1 LYS A 1 -6.381 -12.605 3.719 1.00 6.75 H new ATOM 0 HZ2 LYS A 1 -7.897 -11.847 3.815 1.00 6.75 H new ATOM 0 HZ3 LYS A 1 -6.918 -11.618 2.446 1.00 6.75 H new ATOM 25 N TRP A 2 -4.509 -8.844 6.425 1.00 2.91 N ATOM 26 CA TRP A 2 -3.068 -8.666 6.558 1.00 2.48 C ATOM 27 C TRP A 2 -2.566 -7.568 5.629 1.00 1.80 C ATOM 28 O TRP A 2 -2.363 -6.428 6.046 1.00 2.27 O ATOM 29 CB TRP A 2 -2.342 -9.983 6.265 1.00 3.14 C ATOM 30 CG TRP A 2 -2.361 -10.938 7.419 1.00 3.80 C ATOM 31 CD1 TRP A 2 -3.422 -11.681 7.851 1.00 4.65 C ATOM 32 CD2 TRP A 2 -1.269 -11.253 8.290 1.00 4.23 C ATOM 33 NE1 TRP A 2 -3.056 -12.439 8.938 1.00 5.48 N ATOM 34 CE2 TRP A 2 -1.739 -12.192 9.227 1.00 5.28 C ATOM 35 CE3 TRP A 2 0.061 -10.832 8.369 1.00 4.25 C ATOM 36 CZ2 TRP A 2 -0.926 -12.717 10.228 1.00 6.19 C ATOM 37 CZ3 TRP A 2 0.867 -11.352 9.363 1.00 5.26 C ATOM 38 CH2 TRP A 2 0.371 -12.285 10.282 1.00 6.15 C ATOM 0 H TRP A 2 -4.829 -8.994 5.468 1.00 2.91 H new ATOM 0 HA TRP A 2 -2.855 -8.366 7.584 1.00 2.48 H new ATOM 0 HB2 TRP A 2 -2.803 -10.460 5.400 1.00 3.14 H new ATOM 0 HB3 TRP A 2 -1.308 -9.768 5.997 1.00 3.14 H new ATOM 0 HD1 TRP A 2 -4.405 -11.674 7.404 1.00 4.65 H new ATOM 0 HE1 TRP A 2 -3.665 -13.080 9.446 1.00 5.48 H new ATOM 0 HE3 TRP A 2 0.452 -10.112 7.665 1.00 4.25 H new ATOM 0 HZ2 TRP A 2 -1.305 -13.439 10.936 1.00 6.19 H new ATOM 0 HZ3 TRP A 2 1.897 -11.034 9.433 1.00 5.26 H new ATOM 0 HH2 TRP A 2 1.026 -12.671 11.049 1.00 6.15 H new ATOM 49 N CYS A 3 -2.371 -7.922 4.369 1.00 1.67 N ATOM 50 CA CYS A 3 -1.894 -6.974 3.368 1.00 1.78 C ATOM 51 C CYS A 3 -2.856 -5.798 3.233 1.00 2.11 C ATOM 52 O CYS A 3 -4.057 -5.986 3.035 1.00 2.94 O ATOM 53 CB CYS A 3 -1.725 -7.667 2.016 1.00 2.58 C ATOM 54 SG CYS A 3 -0.332 -8.838 1.948 1.00 3.31 S ATOM 0 H CYS A 3 -2.536 -8.863 4.011 1.00 1.67 H new ATOM 0 HA CYS A 3 -0.926 -6.594 3.696 1.00 1.78 H new ATOM 0 HB2 CYS A 3 -2.645 -8.200 1.776 1.00 2.58 H new ATOM 0 HB3 CYS A 3 -1.585 -6.908 1.246 1.00 2.58 H new ATOM 59 N PHE A 4 -2.322 -4.586 3.342 1.00 2.11 N ATOM 60 CA PHE A 4 -3.137 -3.382 3.231 1.00 2.87 C ATOM 61 C PHE A 4 -2.339 -2.236 2.618 1.00 2.79 C ATOM 62 O PHE A 4 -1.852 -1.355 3.327 1.00 3.28 O ATOM 63 CB PHE A 4 -3.669 -2.972 4.606 1.00 3.70 C ATOM 64 CG PHE A 4 -4.981 -3.615 4.955 1.00 4.48 C ATOM 65 CD1 PHE A 4 -6.016 -3.651 4.035 1.00 5.19 C ATOM 66 CD2 PHE A 4 -5.178 -4.181 6.204 1.00 4.97 C ATOM 67 CE1 PHE A 4 -7.224 -4.243 4.353 1.00 6.20 C ATOM 68 CE2 PHE A 4 -6.384 -4.774 6.528 1.00 6.00 C ATOM 69 CZ PHE A 4 -7.408 -4.805 5.601 1.00 6.54 C ATOM 0 H PHE A 4 -1.331 -4.412 3.507 1.00 2.11 H new ATOM 0 HA PHE A 4 -3.979 -3.604 2.575 1.00 2.87 H new ATOM 0 HB2 PHE A 4 -2.932 -3.233 5.365 1.00 3.70 H new ATOM 0 HB3 PHE A 4 -3.785 -1.889 4.634 1.00 3.70 H new ATOM 0 HD1 PHE A 4 -5.878 -3.212 3.058 1.00 5.19 H new ATOM 0 HD2 PHE A 4 -4.381 -4.159 6.932 1.00 4.97 H new ATOM 0 HE1 PHE A 4 -8.023 -4.266 3.626 1.00 6.20 H new ATOM 0 HE2 PHE A 4 -6.526 -5.213 7.505 1.00 6.00 H new ATOM 0 HZ PHE A 4 -8.351 -5.268 5.852 1.00 6.54 H new ATOM 79 N ARG A 5 -2.209 -2.255 1.295 1.00 2.71 N ATOM 80 CA ARG A 5 -1.473 -1.219 0.582 1.00 2.85 C ATOM 81 C ARG A 5 -2.320 0.041 0.435 1.00 2.95 C ATOM 82 O ARG A 5 -3.073 0.185 -0.528 1.00 3.57 O ATOM 83 CB ARG A 5 -1.054 -1.734 -0.796 1.00 3.28 C ATOM 84 CG ARG A 5 -0.345 -0.697 -1.651 1.00 3.82 C ATOM 85 CD ARG A 5 -0.345 -1.101 -3.114 1.00 4.55 C ATOM 86 NE ARG A 5 0.583 -2.198 -3.376 1.00 5.14 N ATOM 87 CZ ARG A 5 1.867 -2.031 -3.687 1.00 5.88 C ATOM 88 NH1 ARG A 5 2.387 -0.811 -3.767 1.00 6.14 N ATOM 89 NH2 ARG A 5 2.636 -3.087 -3.912 1.00 6.67 N ATOM 0 H ARG A 5 -2.605 -2.978 0.695 1.00 2.71 H new ATOM 0 HA ARG A 5 -0.582 -0.968 1.157 1.00 2.85 H new ATOM 0 HB2 ARG A 5 -0.398 -2.595 -0.667 1.00 3.28 H new ATOM 0 HB3 ARG A 5 -1.939 -2.085 -1.327 1.00 3.28 H new ATOM 0 HG2 ARG A 5 -0.836 0.269 -1.538 1.00 3.82 H new ATOM 0 HG3 ARG A 5 0.681 -0.576 -1.304 1.00 3.82 H new ATOM 0 HD2 ARG A 5 -1.351 -1.399 -3.408 1.00 4.55 H new ATOM 0 HD3 ARG A 5 -0.074 -0.242 -3.728 1.00 4.55 H new ATOM 0 HE ARG A 5 0.225 -3.151 -3.317 1.00 5.14 H new ATOM 0 HH11 ARG A 5 1.802 0.005 -3.590 1.00 6.14 H new ATOM 0 HH12 ARG A 5 3.371 -0.691 -4.006 1.00 6.14 H new ATOM 0 HH21 ARG A 5 2.244 -4.026 -3.847 1.00 6.67 H new ATOM 0 HH22 ARG A 5 3.620 -2.960 -4.150 1.00 6.67 H new ATOM 103 N VAL A 6 -2.192 0.952 1.394 1.00 2.64 N ATOM 104 CA VAL A 6 -2.949 2.198 1.368 1.00 3.06 C ATOM 105 C VAL A 6 -2.136 3.350 1.948 1.00 2.25 C ATOM 106 O VAL A 6 -1.192 3.137 2.709 1.00 1.80 O ATOM 107 CB VAL A 6 -4.273 2.068 2.149 1.00 3.88 C ATOM 108 CG1 VAL A 6 -4.006 1.762 3.615 1.00 4.29 C ATOM 109 CG2 VAL A 6 -5.107 3.333 2.003 1.00 4.74 C ATOM 0 H VAL A 6 -1.572 0.851 2.198 1.00 2.64 H new ATOM 0 HA VAL A 6 -3.173 2.410 0.323 1.00 3.06 H new ATOM 0 HB VAL A 6 -4.839 1.237 1.728 1.00 3.88 H new ATOM 0 HG11 VAL A 6 -4.953 1.675 4.147 1.00 4.29 H new ATOM 0 HG12 VAL A 6 -3.456 0.824 3.697 1.00 4.29 H new ATOM 0 HG13 VAL A 6 -3.417 2.568 4.053 1.00 4.29 H new ATOM 0 HG21 VAL A 6 -6.037 3.222 2.561 1.00 4.74 H new ATOM 0 HG22 VAL A 6 -4.549 4.184 2.394 1.00 4.74 H new ATOM 0 HG23 VAL A 6 -5.333 3.500 0.950 1.00 4.74 H new ATOM 119 N CYS A 7 -2.510 4.573 1.584 1.00 2.48 N ATOM 120 CA CYS A 7 -1.818 5.761 2.068 1.00 1.97 C ATOM 121 C CYS A 7 -2.684 6.524 3.065 1.00 2.26 C ATOM 122 O CYS A 7 -3.910 6.415 3.047 1.00 3.25 O ATOM 123 CB CYS A 7 -1.444 6.674 0.897 1.00 2.75 C ATOM 124 SG CYS A 7 -0.772 5.792 -0.551 1.00 3.26 S ATOM 0 H CYS A 7 -3.289 4.766 0.955 1.00 2.48 H new ATOM 0 HA CYS A 7 -0.907 5.440 2.574 1.00 1.97 H new ATOM 0 HB2 CYS A 7 -2.328 7.233 0.590 1.00 2.75 H new ATOM 0 HB3 CYS A 7 -0.708 7.402 1.239 1.00 2.75 H new ATOM 129 N TYR A 8 -2.040 7.295 3.935 1.00 1.78 N ATOM 130 CA TYR A 8 -2.754 8.073 4.941 1.00 2.54 C ATOM 131 C TYR A 8 -2.222 9.501 5.005 1.00 2.24 C ATOM 132 O TYR A 8 -1.082 9.732 5.410 1.00 2.15 O ATOM 133 CB TYR A 8 -2.631 7.408 6.312 1.00 3.37 C ATOM 134 CG TYR A 8 -3.467 6.156 6.455 1.00 4.30 C ATOM 135 CD1 TYR A 8 -4.841 6.188 6.252 1.00 4.96 C ATOM 136 CD2 TYR A 8 -2.882 4.942 6.793 1.00 4.91 C ATOM 137 CE1 TYR A 8 -5.608 5.045 6.382 1.00 5.93 C ATOM 138 CE2 TYR A 8 -3.642 3.795 6.925 1.00 5.89 C ATOM 139 CZ TYR A 8 -5.004 3.852 6.719 1.00 6.30 C ATOM 140 OH TYR A 8 -5.764 2.713 6.850 1.00 7.36 O ATOM 0 H TYR A 8 -1.026 7.398 3.964 1.00 1.78 H new ATOM 0 HA TYR A 8 -3.805 8.110 4.656 1.00 2.54 H new ATOM 0 HB2 TYR A 8 -1.585 7.159 6.493 1.00 3.37 H new ATOM 0 HB3 TYR A 8 -2.927 8.122 7.081 1.00 3.37 H new ATOM 0 HD1 TYR A 8 -5.318 7.121 5.988 1.00 4.96 H new ATOM 0 HD2 TYR A 8 -1.815 4.894 6.955 1.00 4.91 H new ATOM 0 HE1 TYR A 8 -6.675 5.086 6.220 1.00 5.93 H new ATOM 0 HE2 TYR A 8 -3.171 2.859 7.188 1.00 5.89 H new ATOM 0 HH TYR A 8 -5.185 1.959 7.090 1.00 7.36 H new ATOM 150 N ARG A 9 -3.056 10.457 4.607 1.00 2.69 N ATOM 151 CA ARG A 9 -2.673 11.865 4.621 1.00 2.74 C ATOM 152 C ARG A 9 -1.522 12.128 3.654 1.00 2.24 C ATOM 153 O ARG A 9 -1.731 12.618 2.544 1.00 2.87 O ATOM 154 CB ARG A 9 -2.281 12.296 6.037 1.00 3.54 C ATOM 155 CG ARG A 9 -3.414 12.953 6.807 1.00 4.38 C ATOM 156 CD ARG A 9 -4.546 11.974 7.077 1.00 4.98 C ATOM 157 NE ARG A 9 -4.125 10.877 7.946 1.00 5.39 N ATOM 158 CZ ARG A 9 -3.871 11.017 9.245 1.00 6.15 C ATOM 159 NH1 ARG A 9 -3.990 12.203 9.828 1.00 6.55 N ATOM 160 NH2 ARG A 9 -3.495 9.968 9.964 1.00 6.82 N ATOM 0 H ARG A 9 -4.003 10.282 4.270 1.00 2.69 H new ATOM 0 HA ARG A 9 -3.532 12.452 4.297 1.00 2.74 H new ATOM 0 HB2 ARG A 9 -1.934 11.423 6.591 1.00 3.54 H new ATOM 0 HB3 ARG A 9 -1.442 12.990 5.978 1.00 3.54 H new ATOM 0 HG2 ARG A 9 -3.035 13.342 7.752 1.00 4.38 H new ATOM 0 HG3 ARG A 9 -3.794 13.804 6.241 1.00 4.38 H new ATOM 0 HD2 ARG A 9 -5.380 12.503 7.538 1.00 4.98 H new ATOM 0 HD3 ARG A 9 -4.909 11.569 6.132 1.00 4.98 H new ATOM 0 HE ARG A 9 -4.020 9.950 7.533 1.00 5.39 H new ATOM 0 HH11 ARG A 9 -4.278 13.014 9.280 1.00 6.55 H new ATOM 0 HH12 ARG A 9 -3.794 12.304 10.824 1.00 6.55 H new ATOM 0 HH21 ARG A 9 -3.400 9.054 9.522 1.00 6.82 H new ATOM 0 HH22 ARG A 9 -3.300 10.075 10.959 1.00 6.82 H new ATOM 174 N GLY A 10 -0.305 11.802 4.082 1.00 1.99 N ATOM 175 CA GLY A 10 0.857 12.015 3.240 1.00 2.65 C ATOM 176 C GLY A 10 1.868 10.889 3.348 1.00 2.87 C ATOM 177 O GLY A 10 3.062 11.095 3.132 1.00 3.71 O ATOM 0 H GLY A 10 -0.104 11.395 4.995 1.00 1.99 H new ATOM 0 HA2 GLY A 10 0.537 12.113 2.203 1.00 2.65 H new ATOM 0 HA3 GLY A 10 1.334 12.955 3.516 1.00 2.65 H new ATOM 181 N ILE A 11 1.390 9.695 3.681 1.00 2.44 N ATOM 182 CA ILE A 11 2.261 8.534 3.815 1.00 2.82 C ATOM 183 C ILE A 11 1.646 7.307 3.145 1.00 1.97 C ATOM 184 O ILE A 11 0.523 6.914 3.461 1.00 1.26 O ATOM 185 CB ILE A 11 2.559 8.221 5.299 1.00 3.64 C ATOM 186 CG1 ILE A 11 3.764 7.283 5.421 1.00 4.09 C ATOM 187 CG2 ILE A 11 1.336 7.627 5.987 1.00 3.87 C ATOM 188 CD1 ILE A 11 3.500 5.875 4.929 1.00 4.47 C ATOM 0 H ILE A 11 0.404 9.506 3.863 1.00 2.44 H new ATOM 0 HA ILE A 11 3.199 8.777 3.316 1.00 2.82 H new ATOM 0 HB ILE A 11 2.803 9.157 5.801 1.00 3.64 H new ATOM 0 HG12 ILE A 11 4.597 7.703 4.858 1.00 4.09 H new ATOM 0 HG13 ILE A 11 4.074 7.240 6.465 1.00 4.09 H new ATOM 0 HG21 ILE A 11 1.572 7.416 7.030 1.00 3.87 H new ATOM 0 HG22 ILE A 11 0.510 8.337 5.938 1.00 3.87 H new ATOM 0 HG23 ILE A 11 1.049 6.703 5.485 1.00 3.87 H new ATOM 0 HD11 ILE A 11 4.401 5.273 5.049 1.00 4.47 H new ATOM 0 HD12 ILE A 11 2.689 5.433 5.508 1.00 4.47 H new ATOM 0 HD13 ILE A 11 3.220 5.904 3.876 1.00 4.47 H new ATOM 200 N CYS A 12 2.389 6.709 2.220 1.00 2.40 N ATOM 201 CA CYS A 12 1.915 5.529 1.507 1.00 1.99 C ATOM 202 C CYS A 12 2.565 4.265 2.055 1.00 2.20 C ATOM 203 O CYS A 12 3.777 4.080 1.945 1.00 3.11 O ATOM 204 CB CYS A 12 2.206 5.661 0.010 1.00 2.92 C ATOM 205 SG CYS A 12 1.011 6.701 -0.889 1.00 3.36 S ATOM 0 H CYS A 12 3.321 7.022 1.947 1.00 2.40 H new ATOM 0 HA CYS A 12 0.838 5.454 1.655 1.00 1.99 H new ATOM 0 HB2 CYS A 12 3.205 6.078 -0.120 1.00 2.92 H new ATOM 0 HB3 CYS A 12 2.215 4.667 -0.437 1.00 2.92 H new ATOM 210 N TYR A 13 1.752 3.396 2.647 1.00 1.65 N ATOM 211 CA TYR A 13 2.248 2.148 3.212 1.00 2.17 C ATOM 212 C TYR A 13 2.019 0.986 2.252 1.00 1.70 C ATOM 213 O TYR A 13 0.910 0.467 2.141 1.00 1.73 O ATOM 214 CB TYR A 13 1.563 1.863 4.551 1.00 2.94 C ATOM 215 CG TYR A 13 2.346 2.351 5.748 1.00 3.94 C ATOM 216 CD1 TYR A 13 3.388 1.598 6.276 1.00 4.76 C ATOM 217 CD2 TYR A 13 2.045 3.566 6.351 1.00 4.44 C ATOM 218 CE1 TYR A 13 4.106 2.041 7.370 1.00 5.77 C ATOM 219 CE2 TYR A 13 2.759 4.016 7.445 1.00 5.46 C ATOM 220 CZ TYR A 13 3.788 3.250 7.950 1.00 6.02 C ATOM 221 OH TYR A 13 4.501 3.695 9.040 1.00 7.11 O ATOM 0 H TYR A 13 0.746 3.534 2.748 1.00 1.65 H new ATOM 0 HA TYR A 13 3.321 2.253 3.375 1.00 2.17 H new ATOM 0 HB2 TYR A 13 0.580 2.334 4.554 1.00 2.94 H new ATOM 0 HB3 TYR A 13 1.402 0.789 4.646 1.00 2.94 H new ATOM 0 HD1 TYR A 13 3.641 0.651 5.823 1.00 4.76 H new ATOM 0 HD2 TYR A 13 1.240 4.169 5.958 1.00 4.44 H new ATOM 0 HE1 TYR A 13 4.912 1.443 7.769 1.00 5.77 H new ATOM 0 HE2 TYR A 13 2.512 4.963 7.902 1.00 5.46 H new ATOM 0 HH TYR A 13 4.151 4.564 9.327 1.00 7.11 H new ATOM 231 N ARG A 14 3.080 0.584 1.559 1.00 1.95 N ATOM 232 CA ARG A 14 3.000 -0.517 0.605 1.00 1.99 C ATOM 233 C ARG A 14 3.233 -1.860 1.294 1.00 1.67 C ATOM 234 O ARG A 14 2.860 -2.909 0.768 1.00 2.35 O ATOM 235 CB ARG A 14 4.023 -0.322 -0.516 1.00 2.73 C ATOM 236 CG ARG A 14 3.978 1.060 -1.146 1.00 3.60 C ATOM 237 CD ARG A 14 5.361 1.527 -1.576 1.00 4.33 C ATOM 238 NE ARG A 14 6.110 0.475 -2.264 1.00 4.94 N ATOM 239 CZ ARG A 14 7.020 -0.301 -1.677 1.00 5.71 C ATOM 240 NH1 ARG A 14 7.297 -0.164 -0.386 1.00 5.99 N ATOM 241 NH2 ARG A 14 7.654 -1.226 -2.386 1.00 6.54 N ATOM 0 H ARG A 14 4.006 1.004 1.640 1.00 1.95 H new ATOM 0 HA ARG A 14 1.997 -0.520 0.179 1.00 1.99 H new ATOM 0 HB2 ARG A 14 5.023 -0.499 -0.119 1.00 2.73 H new ATOM 0 HB3 ARG A 14 3.850 -1.071 -1.289 1.00 2.73 H new ATOM 0 HG2 ARG A 14 3.314 1.045 -2.010 1.00 3.60 H new ATOM 0 HG3 ARG A 14 3.559 1.771 -0.434 1.00 3.60 H new ATOM 0 HD2 ARG A 14 5.263 2.390 -2.234 1.00 4.33 H new ATOM 0 HD3 ARG A 14 5.920 1.856 -0.700 1.00 4.33 H new ATOM 0 HE ARG A 14 5.924 0.326 -3.256 1.00 4.94 H new ATOM 0 HH11 ARG A 14 6.811 0.541 0.168 1.00 5.99 H new ATOM 0 HH12 ARG A 14 7.996 -0.764 0.052 1.00 5.99 H new ATOM 0 HH21 ARG A 14 7.444 -1.341 -3.377 1.00 6.54 H new ATOM 0 HH22 ARG A 14 8.351 -1.822 -1.940 1.00 6.54 H new ATOM 255 N ARG A 15 3.853 -1.821 2.470 1.00 1.71 N ATOM 256 CA ARG A 15 4.136 -3.036 3.225 1.00 2.23 C ATOM 257 C ARG A 15 2.852 -3.798 3.535 1.00 1.99 C ATOM 258 O ARG A 15 1.812 -3.198 3.810 1.00 2.33 O ATOM 259 CB ARG A 15 4.868 -2.693 4.526 1.00 3.16 C ATOM 260 CG ARG A 15 6.352 -3.018 4.492 1.00 3.97 C ATOM 261 CD ARG A 15 7.086 -2.171 3.464 1.00 4.53 C ATOM 262 NE ARG A 15 7.334 -2.905 2.227 1.00 5.26 N ATOM 263 CZ ARG A 15 8.128 -3.970 2.143 1.00 5.90 C ATOM 264 NH1 ARG A 15 8.749 -4.430 3.221 1.00 5.94 N ATOM 265 NH2 ARG A 15 8.299 -4.578 0.977 1.00 6.84 N ATOM 0 H ARG A 15 4.168 -0.962 2.920 1.00 1.71 H new ATOM 0 HA ARG A 15 4.774 -3.674 2.613 1.00 2.23 H new ATOM 0 HB2 ARG A 15 4.742 -1.631 4.735 1.00 3.16 H new ATOM 0 HB3 ARG A 15 4.404 -3.237 5.349 1.00 3.16 H new ATOM 0 HG2 ARG A 15 6.785 -2.851 5.478 1.00 3.97 H new ATOM 0 HG3 ARG A 15 6.489 -4.074 4.259 1.00 3.97 H new ATOM 0 HD2 ARG A 15 6.500 -1.279 3.245 1.00 4.53 H new ATOM 0 HD3 ARG A 15 8.035 -1.835 3.882 1.00 4.53 H new ATOM 0 HE ARG A 15 6.872 -2.583 1.377 1.00 5.26 H new ATOM 0 HH11 ARG A 15 8.619 -3.967 4.121 1.00 5.94 H new ATOM 0 HH12 ARG A 15 9.356 -5.247 3.150 1.00 5.94 H new ATOM 0 HH21 ARG A 15 7.822 -4.229 0.145 1.00 6.84 H new ATOM 0 HH22 ARG A 15 8.907 -5.394 0.912 1.00 6.84 H new ATOM 279 N CYS A 16 2.932 -5.124 3.491 1.00 2.21 N ATOM 280 CA CYS A 16 1.777 -5.970 3.768 1.00 2.37 C ATOM 281 C CYS A 16 1.492 -6.040 5.266 1.00 3.12 C ATOM 282 O CYS A 16 0.383 -6.373 5.682 1.00 3.73 O ATOM 283 CB CYS A 16 2.007 -7.379 3.214 1.00 2.92 C ATOM 284 SG CYS A 16 1.275 -7.658 1.568 1.00 3.38 S ATOM 0 H CYS A 16 3.785 -5.636 3.266 1.00 2.21 H new ATOM 0 HA CYS A 16 0.911 -5.528 3.276 1.00 2.37 H new ATOM 0 HB2 CYS A 16 3.079 -7.566 3.160 1.00 2.92 H new ATOM 0 HB3 CYS A 16 1.592 -8.105 3.913 1.00 2.92 H new ATOM 289 N ARG A 17 2.501 -5.723 6.072 1.00 3.62 N ATOM 290 CA ARG A 17 2.357 -5.751 7.522 1.00 4.69 C ATOM 291 C ARG A 17 2.175 -4.342 8.078 1.00 5.43 C ATOM 292 O ARG A 17 1.014 -3.891 8.175 1.00 5.97 O ATOM 293 CB ARG A 17 3.579 -6.412 8.164 1.00 5.49 C ATOM 294 CG ARG A 17 3.677 -7.905 7.895 1.00 6.09 C ATOM 295 CD ARG A 17 2.375 -8.618 8.225 1.00 6.73 C ATOM 296 NE ARG A 17 1.910 -8.306 9.575 1.00 7.26 N ATOM 297 CZ ARG A 17 0.641 -8.042 9.889 1.00 7.74 C ATOM 298 NH1 ARG A 17 -0.305 -8.052 8.957 1.00 7.77 N ATOM 299 NH2 ARG A 17 0.317 -7.767 11.145 1.00 8.46 N ATOM 300 OXT ARG A 17 3.194 -3.703 8.413 1.00 5.82 O ATOM 0 H ARG A 17 3.426 -5.444 5.745 1.00 3.62 H new ATOM 0 HA ARG A 17 1.468 -6.335 7.763 1.00 4.69 H new ATOM 0 HB2 ARG A 17 4.481 -5.925 7.794 1.00 5.49 H new ATOM 0 HB3 ARG A 17 3.547 -6.247 9.241 1.00 5.49 H new ATOM 0 HG2 ARG A 17 3.929 -8.071 6.848 1.00 6.09 H new ATOM 0 HG3 ARG A 17 4.486 -8.330 8.488 1.00 6.09 H new ATOM 0 HD2 ARG A 17 1.611 -8.331 7.502 1.00 6.73 H new ATOM 0 HD3 ARG A 17 2.516 -9.695 8.129 1.00 6.73 H new ATOM 0 HE ARG A 17 2.601 -8.289 10.325 1.00 7.26 H new ATOM 0 HH11 ARG A 17 -0.065 -8.263 7.989 1.00 7.77 H new ATOM 0 HH12 ARG A 17 -1.272 -7.848 9.210 1.00 7.77 H new ATOM 0 HH21 ARG A 17 1.037 -7.758 11.867 1.00 8.46 H new ATOM 0 HH22 ARG A 17 -0.652 -7.565 11.389 1.00 8.46 H new TER 314 ARG A 17