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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0097) 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 -6.046 -0.505 8.555 1.00 0.00 N ATOM 2 CA LYS A 1 -4.806 -1.119 8.014 1.00 0.00 C ATOM 3 C LYS A 1 -5.082 -2.497 7.427 1.00 0.00 C ATOM 4 O LYS A 1 -5.220 -2.653 6.215 1.00 0.00 O ATOM 5 CB LYS A 1 -3.774 -1.210 9.142 1.00 0.00 C ATOM 6 CG LYS A 1 -2.738 -0.097 9.111 1.00 0.00 C ATOM 7 CD LYS A 1 -3.057 0.994 10.124 1.00 0.00 C ATOM 8 CE LYS A 1 -1.988 1.086 11.202 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.924 -0.151 12.028 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.826 0.433 8.948 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.746 -0.405 7.792 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.435 -1.112 9.305 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.420 -0.497 7.206 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.293 -1.186 10.100 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.264 -2.171 9.080 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.752 -0.511 9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.697 0.335 8.111 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.142 1.953 9.612 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.024 0.792 10.585 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.018 1.263 10.737 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.194 1.942 11.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.244 -0.016 12.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.864 -0.353 12.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.620 -0.949 11.435 1.00 0.00 H new ATOM 25 N TRP A 2 -5.160 -3.491 8.298 1.00 0.00 N ATOM 26 CA TRP A 2 -5.418 -4.865 7.880 1.00 0.00 C ATOM 27 C TRP A 2 -4.260 -5.420 7.056 1.00 0.00 C ATOM 28 O TRP A 2 -4.396 -6.454 6.403 1.00 0.00 O ATOM 29 CB TRP A 2 -6.710 -4.940 7.062 1.00 0.00 C ATOM 30 CG TRP A 2 -7.420 -6.256 7.180 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.343 -6.602 8.124 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.270 -7.398 6.326 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.776 -7.888 7.910 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.134 -8.398 6.813 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.490 -7.674 5.196 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.240 -9.649 6.212 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -6.598 -8.919 4.602 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.467 -9.891 5.110 1.00 0.00 C ATOM 0 H TRP A 2 -5.048 -3.373 9.305 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.523 -5.470 8.781 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.381 -4.144 7.385 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -6.477 -4.755 6.013 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.683 -5.959 8.922 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.465 -8.383 8.477 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.817 -6.930 4.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.909 -10.402 6.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.001 -9.145 3.731 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.529 -10.852 4.622 1.00 0.00 H new ATOM 49 N CYS A 3 -3.119 -4.736 7.082 1.00 0.00 N ATOM 50 CA CYS A 3 -1.957 -5.183 6.324 1.00 0.00 C ATOM 51 C CYS A 3 -2.255 -5.147 4.828 1.00 0.00 C ATOM 52 O CYS A 3 -2.668 -6.148 4.243 1.00 0.00 O ATOM 53 CB CYS A 3 -1.561 -6.596 6.755 1.00 0.00 C ATOM 54 SG CYS A 3 -0.091 -6.656 7.828 1.00 0.00 S ATOM 0 H CYS A 3 -2.976 -3.878 7.615 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.124 -4.509 6.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.400 -7.054 7.279 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.374 -7.198 5.865 1.00 0.00 H new ATOM 59 N PHE A 4 -2.043 -3.985 4.217 1.00 0.00 N ATOM 60 CA PHE A 4 -2.288 -3.815 2.790 1.00 0.00 C ATOM 61 C PHE A 4 -1.770 -2.463 2.307 1.00 0.00 C ATOM 62 O PHE A 4 -1.312 -1.644 3.103 1.00 0.00 O ATOM 63 CB PHE A 4 -3.783 -3.941 2.487 1.00 0.00 C ATOM 64 CG PHE A 4 -4.186 -5.309 2.010 1.00 0.00 C ATOM 65 CD1 PHE A 4 -3.424 -5.984 1.070 1.00 0.00 C ATOM 66 CD2 PHE A 4 -5.328 -5.919 2.504 1.00 0.00 C ATOM 67 CE1 PHE A 4 -3.791 -7.241 0.631 1.00 0.00 C ATOM 68 CE2 PHE A 4 -5.702 -7.176 2.069 1.00 0.00 C ATOM 69 CZ PHE A 4 -4.933 -7.837 1.132 1.00 0.00 C ATOM 0 H PHE A 4 -1.702 -3.147 4.689 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.751 -4.601 2.259 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.349 -3.697 3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.055 -3.206 1.729 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.531 -5.521 0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.933 -5.406 3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.188 -7.757 -0.101 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.594 -7.641 2.461 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.224 -8.820 0.791 1.00 0.00 H new ATOM 79 N ARG A 5 -1.847 -2.238 0.999 1.00 0.00 N ATOM 80 CA ARG A 5 -1.384 -0.987 0.410 1.00 0.00 C ATOM 81 C ARG A 5 -2.340 0.156 0.738 1.00 0.00 C ATOM 82 O ARG A 5 -3.260 0.448 -0.027 1.00 0.00 O ATOM 83 CB ARG A 5 -1.245 -1.132 -1.107 1.00 0.00 C ATOM 84 CG ARG A 5 0.154 -1.519 -1.555 1.00 0.00 C ATOM 85 CD ARG A 5 0.135 -2.206 -2.910 1.00 0.00 C ATOM 86 NE ARG A 5 -0.738 -3.378 -2.915 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.398 -4.557 -2.401 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.796 -4.727 -1.846 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.254 -5.570 -2.441 1.00 0.00 N ATOM 0 H ARG A 5 -2.226 -2.906 0.327 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.408 -0.754 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.951 -1.885 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.522 -0.190 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.780 -0.628 -1.606 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.603 -2.182 -0.816 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.200 -1.500 -3.670 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.148 -2.507 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.662 -3.287 -3.337 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.458 -3.952 -1.812 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.052 -5.633 -1.453 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.173 -5.445 -2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.993 -6.474 -2.047 1.00 0.00 H new ATOM 103 N VAL A 6 -2.117 0.801 1.878 1.00 0.00 N ATOM 104 CA VAL A 6 -2.959 1.913 2.305 1.00 0.00 C ATOM 105 C VAL A 6 -2.184 3.226 2.294 1.00 0.00 C ATOM 106 O VAL A 6 -1.048 3.293 2.762 1.00 0.00 O ATOM 107 CB VAL A 6 -3.529 1.680 3.716 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.563 2.744 4.055 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.128 0.287 3.827 1.00 0.00 C ATOM 0 H VAL A 6 -1.360 0.573 2.523 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.783 1.974 1.594 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.714 1.756 4.436 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.956 2.564 5.056 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.097 3.729 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.378 2.702 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.526 0.141 4.831 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.932 0.177 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.357 -0.458 3.630 1.00 0.00 H new ATOM 119 N CYS A 7 -2.809 4.268 1.757 1.00 0.00 N ATOM 120 CA CYS A 7 -2.181 5.584 1.685 1.00 0.00 C ATOM 121 C CYS A 7 -3.122 6.660 2.216 1.00 0.00 C ATOM 122 O CYS A 7 -4.283 6.735 1.815 1.00 0.00 O ATOM 123 CB CYS A 7 -1.779 5.903 0.244 1.00 0.00 C ATOM 124 SG CYS A 7 -0.609 4.713 -0.483 1.00 0.00 S ATOM 0 H CYS A 7 -3.750 4.228 1.365 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.286 5.569 2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.677 5.937 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.334 6.898 0.214 1.00 0.00 H new ATOM 129 N TYR A 8 -2.616 7.490 3.123 1.00 0.00 N ATOM 130 CA TYR A 8 -3.418 8.560 3.708 1.00 0.00 C ATOM 131 C TYR A 8 -2.545 9.540 4.485 1.00 0.00 C ATOM 132 O TYR A 8 -1.385 9.253 4.783 1.00 0.00 O ATOM 133 CB TYR A 8 -4.489 7.972 4.630 1.00 0.00 C ATOM 134 CG TYR A 8 -5.790 7.659 3.925 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.357 8.566 3.040 1.00 0.00 C ATOM 136 CD2 TYR A 8 -6.450 6.457 4.146 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.546 8.284 2.394 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.639 6.167 3.503 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.182 7.084 2.629 1.00 0.00 C ATOM 140 OH TYR A 8 -9.366 6.799 1.987 1.00 0.00 O ATOM 0 H TYR A 8 -1.657 7.443 3.468 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.901 9.103 2.895 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.104 7.060 5.085 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.684 8.674 5.440 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.861 9.507 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.027 5.737 4.831 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.974 9.000 1.709 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.139 5.227 3.685 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.682 5.913 2.262 1.00 0.00 H new ATOM 150 N ARG A 9 -3.113 10.697 4.814 1.00 0.00 N ATOM 151 CA ARG A 9 -2.394 11.727 5.560 1.00 0.00 C ATOM 152 C ARG A 9 -1.270 12.326 4.720 1.00 0.00 C ATOM 153 O ARG A 9 -1.329 13.491 4.327 1.00 0.00 O ATOM 154 CB ARG A 9 -1.828 11.153 6.862 1.00 0.00 C ATOM 155 CG ARG A 9 -2.756 10.167 7.556 1.00 0.00 C ATOM 156 CD ARG A 9 -4.133 10.769 7.796 1.00 0.00 C ATOM 157 NE ARG A 9 -4.125 11.730 8.895 1.00 0.00 N ATOM 158 CZ ARG A 9 -5.227 12.187 9.488 1.00 0.00 C ATOM 159 NH1 ARG A 9 -6.424 11.770 9.094 1.00 0.00 N ATOM 160 NH2 ARG A 9 -5.129 13.062 10.479 1.00 0.00 N ATOM 0 H ARG A 9 -4.073 10.946 4.575 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.102 12.519 5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.881 10.657 6.648 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.610 11.974 7.545 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.852 9.267 6.948 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.320 9.864 8.508 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.477 11.261 6.886 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.844 9.972 8.016 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.223 12.071 9.228 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.504 11.096 8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.264 12.124 9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.211 13.384 10.786 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.971 13.413 10.934 1.00 0.00 H new ATOM 174 N GLY A 10 -0.247 11.522 4.445 1.00 0.00 N ATOM 175 CA GLY A 10 0.875 11.993 3.654 1.00 0.00 C ATOM 176 C GLY A 10 1.986 10.965 3.554 1.00 0.00 C ATOM 177 O GLY A 10 3.165 11.307 3.609 1.00 0.00 O ATOM 0 H GLY A 10 -0.175 10.553 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.528 12.247 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.269 12.908 4.097 1.00 0.00 H new ATOM 181 N ILE A 11 1.604 9.701 3.409 1.00 0.00 N ATOM 182 CA ILE A 11 2.574 8.617 3.305 1.00 0.00 C ATOM 183 C ILE A 11 1.912 7.341 2.785 1.00 0.00 C ATOM 184 O ILE A 11 0.789 7.011 3.170 1.00 0.00 O ATOM 185 CB ILE A 11 3.245 8.340 4.668 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.455 7.411 4.501 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.242 7.760 5.658 1.00 0.00 C ATOM 188 CD1 ILE A 11 4.094 5.966 4.222 1.00 0.00 C ATOM 0 H ILE A 11 0.630 9.402 3.361 1.00 0.00 H new ATOM 0 HA ILE A 11 3.341 8.930 2.596 1.00 0.00 H new ATOM 0 HB ILE A 11 3.603 9.288 5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.075 7.783 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.060 7.454 5.407 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.738 7.573 6.611 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.426 8.467 5.806 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.844 6.824 5.266 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.005 5.377 4.117 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.501 5.573 5.048 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.516 5.907 3.300 1.00 0.00 H new ATOM 200 N CYS A 12 2.615 6.631 1.909 1.00 0.00 N ATOM 201 CA CYS A 12 2.096 5.395 1.336 1.00 0.00 C ATOM 202 C CYS A 12 2.739 4.176 1.990 1.00 0.00 C ATOM 203 O CYS A 12 3.948 3.968 1.891 1.00 0.00 O ATOM 204 CB CYS A 12 2.340 5.368 -0.176 1.00 0.00 C ATOM 205 SG CYS A 12 0.903 5.880 -1.172 1.00 0.00 S ATOM 0 H CYS A 12 3.545 6.890 1.581 1.00 0.00 H new ATOM 0 HA CYS A 12 1.023 5.359 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.181 6.021 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.630 4.359 -0.468 1.00 0.00 H new ATOM 210 N TYR A 13 1.919 3.370 2.658 1.00 0.00 N ATOM 211 CA TYR A 13 2.402 2.168 3.330 1.00 0.00 C ATOM 212 C TYR A 13 1.870 0.916 2.642 1.00 0.00 C ATOM 213 O TYR A 13 0.669 0.788 2.405 1.00 0.00 O ATOM 214 CB TYR A 13 1.974 2.178 4.798 1.00 0.00 C ATOM 215 CG TYR A 13 2.811 3.087 5.671 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.131 2.776 5.966 1.00 0.00 C ATOM 217 CD2 TYR A 13 2.276 4.254 6.202 1.00 0.00 C ATOM 218 CE1 TYR A 13 4.898 3.603 6.765 1.00 0.00 C ATOM 219 CE2 TYR A 13 3.037 5.086 7.002 1.00 0.00 C ATOM 220 CZ TYR A 13 4.346 4.756 7.281 1.00 0.00 C ATOM 221 OH TYR A 13 5.105 5.583 8.077 1.00 0.00 O ATOM 0 H TYR A 13 0.915 3.528 2.748 1.00 0.00 H new ATOM 0 HA TYR A 13 3.491 2.158 3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.931 2.489 4.861 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.028 1.162 5.190 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.566 1.873 5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.250 4.515 5.987 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.924 3.347 6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.608 5.991 7.407 1.00 0.00 H new ATOM 0 HH TYR A 13 4.566 6.352 8.357 1.00 0.00 H new ATOM 231 N ARG A 14 2.770 -0.011 2.321 1.00 0.00 N ATOM 232 CA ARG A 14 2.380 -1.250 1.659 1.00 0.00 C ATOM 233 C ARG A 14 1.924 -2.296 2.678 1.00 0.00 C ATOM 234 O ARG A 14 1.090 -3.149 2.376 1.00 0.00 O ATOM 235 CB ARG A 14 3.538 -1.781 0.798 1.00 0.00 C ATOM 236 CG ARG A 14 4.405 -2.837 1.470 1.00 0.00 C ATOM 237 CD ARG A 14 4.002 -4.240 1.043 1.00 0.00 C ATOM 238 NE ARG A 14 4.817 -5.268 1.688 1.00 0.00 N ATOM 239 CZ ARG A 14 4.815 -6.549 1.324 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.046 -6.962 0.324 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.586 -7.419 1.962 1.00 0.00 N ATOM 0 H ARG A 14 3.769 0.073 2.508 1.00 0.00 H new ATOM 0 HA ARG A 14 1.535 -1.040 1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.126 -2.200 -0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.171 -0.942 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.451 -2.665 1.218 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.319 -2.746 2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.952 -4.405 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.096 -4.330 -0.039 1.00 0.00 H new ATOM 0 HE ARG A 14 5.421 -4.988 2.461 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.452 -6.297 -0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.049 -7.945 0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.180 -7.107 2.730 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.585 -8.400 1.684 1.00 0.00 H new ATOM 255 N ARG A 15 2.476 -2.219 3.887 1.00 0.00 N ATOM 256 CA ARG A 15 2.123 -3.151 4.955 1.00 0.00 C ATOM 257 C ARG A 15 2.298 -4.602 4.505 1.00 0.00 C ATOM 258 O ARG A 15 2.939 -4.873 3.491 1.00 0.00 O ATOM 259 CB ARG A 15 0.679 -2.911 5.405 1.00 0.00 C ATOM 260 CG ARG A 15 0.553 -2.553 6.878 1.00 0.00 C ATOM 261 CD ARG A 15 1.421 -1.356 7.239 1.00 0.00 C ATOM 262 NE ARG A 15 0.644 -0.280 7.854 1.00 0.00 N ATOM 263 CZ ARG A 15 -0.072 0.606 7.165 1.00 0.00 C ATOM 264 NH1 ARG A 15 -0.120 0.546 5.840 1.00 0.00 N ATOM 265 NH2 ARG A 15 -0.744 1.554 7.804 1.00 0.00 N ATOM 0 H ARG A 15 3.170 -1.520 4.151 1.00 0.00 H new ATOM 0 HA ARG A 15 2.796 -2.974 5.794 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.249 -2.108 4.806 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.091 -3.807 5.206 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.488 -2.332 7.112 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.841 -3.410 7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.207 -1.672 7.924 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.912 -0.981 6.341 1.00 0.00 H new ATOM 0 HE ARG A 15 0.651 -0.204 8.871 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.394 -0.182 5.344 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.671 1.228 5.318 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.712 1.604 8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.293 2.233 7.277 1.00 0.00 H new ATOM 279 N CYS A 16 1.722 -5.528 5.267 1.00 0.00 N ATOM 280 CA CYS A 16 1.818 -6.949 4.945 1.00 0.00 C ATOM 281 C CYS A 16 0.504 -7.467 4.357 1.00 0.00 C ATOM 282 O CYS A 16 -0.311 -6.685 3.871 1.00 0.00 O ATOM 283 CB CYS A 16 2.234 -7.754 6.191 1.00 0.00 C ATOM 284 SG CYS A 16 0.862 -8.349 7.245 1.00 0.00 S ATOM 0 H CYS A 16 1.185 -5.321 6.109 1.00 0.00 H new ATOM 0 HA CYS A 16 2.589 -7.081 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.818 -8.615 5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.892 -7.133 6.799 1.00 0.00 H new ATOM 289 N ARG A 17 0.304 -8.781 4.395 1.00 0.00 N ATOM 290 CA ARG A 17 -0.915 -9.384 3.862 1.00 0.00 C ATOM 291 C ARG A 17 -1.902 -9.688 4.984 1.00 0.00 C ATOM 292 O ARG A 17 -3.110 -9.441 4.790 1.00 0.00 O ATOM 293 CB ARG A 17 -0.591 -10.667 3.094 1.00 0.00 C ATOM 294 CG ARG A 17 0.685 -10.591 2.268 1.00 0.00 C ATOM 295 CD ARG A 17 1.348 -11.953 2.146 1.00 0.00 C ATOM 296 NE ARG A 17 1.454 -12.625 3.438 1.00 0.00 N ATOM 297 CZ ARG A 17 2.484 -12.484 4.270 1.00 0.00 C ATOM 298 NH1 ARG A 17 3.501 -11.690 3.956 1.00 0.00 N ATOM 299 NH2 ARG A 17 2.495 -13.137 5.424 1.00 0.00 N ATOM 300 OXT ARG A 17 -1.459 -10.173 6.047 1.00 0.00 O ATOM 0 H ARG A 17 0.968 -9.448 4.788 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.371 -8.669 3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.504 -11.490 3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.425 -10.903 2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.455 -10.206 1.274 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.378 -9.887 2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.775 -12.576 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.342 -11.835 1.715 1.00 0.00 H new ATOM 0 HE ARG A 17 0.692 -13.241 3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.497 -11.182 3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.286 -11.588 4.599 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.715 -13.746 5.673 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.283 -13.030 6.063 1.00 0.00 H new TER 314 ARG A 17