USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ -124:sc= -0.958! (180deg=-2.84!) USER MOD Single : A 1 LYS NZ :NH3+ -153:sc= -0.0181 (180deg=-0.3) 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 -9.685 -3.199 4.278 1.00 0.00 N ATOM 2 CA LYS A 1 -10.304 -4.344 3.552 1.00 0.00 C ATOM 3 C LYS A 1 -9.493 -4.744 2.317 1.00 0.00 C ATOM 4 O LYS A 1 -10.057 -5.003 1.253 1.00 0.00 O ATOM 5 CB LYS A 1 -11.725 -3.946 3.138 1.00 0.00 C ATOM 6 CG LYS A 1 -12.528 -3.295 4.253 1.00 0.00 C ATOM 7 CD LYS A 1 -13.026 -1.915 3.851 1.00 0.00 C ATOM 8 CE LYS A 1 -14.006 -1.988 2.689 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.439 -1.398 1.445 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.514 -3.467 5.268 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.782 -2.949 3.826 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.326 -2.381 4.247 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.324 -5.208 4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.669 -3.258 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.255 -4.833 2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.377 -3.929 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.910 -3.213 5.147 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.508 -1.439 4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.178 -1.288 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.276 -3.028 2.507 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.923 -1.462 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.212 -1.047 0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.807 -0.610 1.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.902 -2.124 0.930 1.00 0.00 H new ATOM 25 N TRP A 2 -8.169 -4.803 2.465 1.00 0.00 N ATOM 26 CA TRP A 2 -7.289 -5.181 1.360 1.00 0.00 C ATOM 27 C TRP A 2 -5.828 -5.187 1.807 1.00 0.00 C ATOM 28 O TRP A 2 -5.348 -4.224 2.404 1.00 0.00 O ATOM 29 CB TRP A 2 -7.475 -4.235 0.165 1.00 0.00 C ATOM 30 CG TRP A 2 -6.719 -2.944 0.283 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.644 -2.552 -0.462 1.00 0.00 C ATOM 32 CD2 TRP A 2 -6.985 -1.877 1.198 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.223 -1.306 -0.062 1.00 0.00 N ATOM 34 CE2 TRP A 2 -6.031 -0.871 0.957 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.935 -1.678 2.199 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.005 0.318 1.681 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -7.908 -0.499 2.919 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.947 0.486 2.658 1.00 0.00 C ATOM 0 H TRP A 2 -7.684 -4.594 3.338 1.00 0.00 H new ATOM 0 HA TRP A 2 -7.559 -6.190 1.047 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.158 -4.748 -0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.536 -4.013 0.052 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.191 -3.135 -1.250 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.438 -0.789 -0.458 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.679 -2.432 2.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.267 1.080 1.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -8.640 -0.334 3.696 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -6.950 1.396 3.240 1.00 0.00 H new ATOM 49 N CYS A 3 -5.128 -6.278 1.513 1.00 0.00 N ATOM 50 CA CYS A 3 -3.724 -6.406 1.884 1.00 0.00 C ATOM 51 C CYS A 3 -2.818 -6.113 0.693 1.00 0.00 C ATOM 52 O CYS A 3 -2.328 -7.030 0.032 1.00 0.00 O ATOM 53 CB CYS A 3 -3.443 -7.811 2.422 1.00 0.00 C ATOM 54 SG CYS A 3 -3.992 -8.072 4.141 1.00 0.00 S ATOM 0 H CYS A 3 -5.510 -7.085 1.020 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.512 -5.677 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.937 -8.540 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.372 -8.005 2.360 1.00 0.00 H new ATOM 59 N PHE A 4 -2.599 -4.829 0.424 1.00 0.00 N ATOM 60 CA PHE A 4 -1.752 -4.416 -0.688 1.00 0.00 C ATOM 61 C PHE A 4 -0.936 -3.185 -0.323 1.00 0.00 C ATOM 62 O PHE A 4 0.287 -3.246 -0.193 1.00 0.00 O ATOM 63 CB PHE A 4 -2.603 -4.129 -1.929 1.00 0.00 C ATOM 64 CG PHE A 4 -1.961 -4.573 -3.212 1.00 0.00 C ATOM 65 CD1 PHE A 4 -0.627 -4.296 -3.467 1.00 0.00 C ATOM 66 CD2 PHE A 4 -2.692 -5.268 -4.162 1.00 0.00 C ATOM 67 CE1 PHE A 4 -0.034 -4.703 -4.646 1.00 0.00 C ATOM 68 CE2 PHE A 4 -2.104 -5.678 -5.345 1.00 0.00 C ATOM 69 CZ PHE A 4 -0.772 -5.396 -5.586 1.00 0.00 C ATOM 0 H PHE A 4 -2.996 -4.058 0.961 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.065 -5.233 -0.909 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.566 -4.628 -1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.803 -3.059 -1.983 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.045 -3.756 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.732 -5.492 -3.977 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.006 -4.480 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.684 -6.217 -6.079 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.309 -5.717 -6.508 1.00 0.00 H new ATOM 79 N ARG A 5 -1.628 -2.073 -0.167 1.00 0.00 N ATOM 80 CA ARG A 5 -0.994 -0.809 0.180 1.00 0.00 C ATOM 81 C ARG A 5 -2.044 0.274 0.404 1.00 0.00 C ATOM 82 O ARG A 5 -2.949 0.451 -0.412 1.00 0.00 O ATOM 83 CB ARG A 5 -0.025 -0.388 -0.925 1.00 0.00 C ATOM 84 CG ARG A 5 1.222 0.308 -0.409 1.00 0.00 C ATOM 85 CD ARG A 5 0.921 1.725 0.048 1.00 0.00 C ATOM 86 NE ARG A 5 1.303 2.716 -0.957 1.00 0.00 N ATOM 87 CZ ARG A 5 0.478 3.192 -1.889 1.00 0.00 C ATOM 88 NH1 ARG A 5 -0.785 2.782 -1.948 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.917 4.084 -2.766 1.00 0.00 N ATOM 0 H ARG A 5 -2.641 -2.017 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.436 -0.943 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.270 -1.270 -1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.542 0.277 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.641 -0.262 0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.978 0.331 -1.194 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.143 1.818 0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.453 1.927 0.978 1.00 0.00 H new ATOM 0 HE ARG A 5 2.261 3.065 -0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.131 2.097 -1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.408 3.152 -2.665 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.885 4.405 -2.727 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.287 4.450 -3.480 1.00 0.00 H new ATOM 103 N VAL A 6 -1.921 0.995 1.514 1.00 0.00 N ATOM 104 CA VAL A 6 -2.866 2.056 1.844 1.00 0.00 C ATOM 105 C VAL A 6 -2.175 3.415 1.921 1.00 0.00 C ATOM 106 O VAL A 6 -0.961 3.497 2.106 1.00 0.00 O ATOM 107 CB VAL A 6 -3.578 1.775 3.183 1.00 0.00 C ATOM 108 CG1 VAL A 6 -2.580 1.754 4.331 1.00 0.00 C ATOM 109 CG2 VAL A 6 -4.671 2.803 3.434 1.00 0.00 C ATOM 0 H VAL A 6 -1.177 0.864 2.199 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.605 2.078 1.043 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.043 0.791 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.104 1.554 5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.840 0.973 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.079 2.720 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.162 2.588 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.232 3.800 3.470 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.404 2.759 2.628 1.00 0.00 H new ATOM 119 N CYS A 7 -2.960 4.478 1.779 1.00 0.00 N ATOM 120 CA CYS A 7 -2.431 5.837 1.837 1.00 0.00 C ATOM 121 C CYS A 7 -3.060 6.612 2.990 1.00 0.00 C ATOM 122 O CYS A 7 -4.280 6.627 3.146 1.00 0.00 O ATOM 123 CB CYS A 7 -2.693 6.565 0.516 1.00 0.00 C ATOM 124 SG CYS A 7 -1.559 6.095 -0.831 1.00 0.00 S ATOM 0 H CYS A 7 -3.967 4.425 1.623 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.355 5.777 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.717 6.365 0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.615 7.639 0.684 1.00 0.00 H new ATOM 129 N TYR A 8 -2.218 7.251 3.798 1.00 0.00 N ATOM 130 CA TYR A 8 -2.700 8.023 4.937 1.00 0.00 C ATOM 131 C TYR A 8 -2.012 9.384 5.008 1.00 0.00 C ATOM 132 O TYR A 8 -0.784 9.472 5.026 1.00 0.00 O ATOM 133 CB TYR A 8 -2.468 7.251 6.237 1.00 0.00 C ATOM 134 CG TYR A 8 -3.492 6.165 6.485 1.00 0.00 C ATOM 135 CD1 TYR A 8 -4.847 6.402 6.290 1.00 0.00 C ATOM 136 CD2 TYR A 8 -3.102 4.902 6.913 1.00 0.00 C ATOM 137 CE1 TYR A 8 -5.783 5.412 6.516 1.00 0.00 C ATOM 138 CE2 TYR A 8 -4.033 3.907 7.139 1.00 0.00 C ATOM 139 CZ TYR A 8 -5.372 4.166 6.939 1.00 0.00 C ATOM 140 OH TYR A 8 -6.303 3.177 7.165 1.00 0.00 O ATOM 0 H TYR A 8 -1.204 7.249 3.685 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.770 8.187 4.805 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.474 6.804 6.212 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.482 7.950 7.073 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.174 7.376 5.956 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.054 4.695 7.072 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.833 5.613 6.362 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.713 2.930 7.471 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.848 2.360 7.457 1.00 0.00 H new ATOM 150 N ARG A 9 -2.817 10.443 5.050 1.00 0.00 N ATOM 151 CA ARG A 9 -2.296 11.803 5.120 1.00 0.00 C ATOM 152 C ARG A 9 -1.436 12.125 3.899 1.00 0.00 C ATOM 153 O ARG A 9 -1.915 12.716 2.931 1.00 0.00 O ATOM 154 CB ARG A 9 -1.487 11.995 6.406 1.00 0.00 C ATOM 155 CG ARG A 9 -2.212 12.808 7.465 1.00 0.00 C ATOM 156 CD ARG A 9 -3.138 11.939 8.301 1.00 0.00 C ATOM 157 NE ARG A 9 -3.076 12.282 9.719 1.00 0.00 N ATOM 158 CZ ARG A 9 -2.107 11.879 10.538 1.00 0.00 C ATOM 159 NH1 ARG A 9 -1.118 11.119 10.085 1.00 0.00 N ATOM 160 NH2 ARG A 9 -2.127 12.238 11.815 1.00 0.00 N ATOM 0 H ARG A 9 -3.835 10.383 5.037 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.142 12.491 5.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.238 11.017 6.818 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.546 12.488 6.163 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.483 13.293 8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.789 13.599 6.986 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.162 12.053 7.945 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.869 10.891 8.169 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.819 12.865 10.105 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.097 10.840 9.104 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.379 10.814 10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.885 12.822 12.169 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.385 11.930 12.443 1.00 0.00 H new ATOM 174 N GLY A 10 -0.167 11.732 3.950 1.00 0.00 N ATOM 175 CA GLY A 10 0.734 11.992 2.841 1.00 0.00 C ATOM 176 C GLY A 10 1.545 10.773 2.442 1.00 0.00 C ATOM 177 O GLY A 10 1.894 10.608 1.272 1.00 0.00 O ATOM 0 H GLY A 10 0.253 11.239 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.156 12.335 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.412 12.801 3.112 1.00 0.00 H new ATOM 181 N ILE A 11 1.849 9.917 3.415 1.00 0.00 N ATOM 182 CA ILE A 11 2.627 8.711 3.154 1.00 0.00 C ATOM 183 C ILE A 11 1.718 7.500 2.975 1.00 0.00 C ATOM 184 O ILE A 11 0.616 7.452 3.520 1.00 0.00 O ATOM 185 CB ILE A 11 3.628 8.432 4.294 1.00 0.00 C ATOM 186 CG1 ILE A 11 4.512 7.232 3.951 1.00 0.00 C ATOM 187 CG2 ILE A 11 2.890 8.197 5.605 1.00 0.00 C ATOM 188 CD1 ILE A 11 5.338 7.429 2.699 1.00 0.00 C ATOM 0 H ILE A 11 1.569 10.037 4.388 1.00 0.00 H new ATOM 0 HA ILE A 11 3.181 8.882 2.231 1.00 0.00 H new ATOM 0 HB ILE A 11 4.269 9.306 4.412 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.179 7.031 4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.883 6.351 3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.611 8.002 6.399 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.304 9.081 5.856 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.225 7.340 5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.940 6.539 2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.676 7.600 1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.993 8.290 2.827 1.00 0.00 H new ATOM 200 N CYS A 12 2.188 6.520 2.209 1.00 0.00 N ATOM 201 CA CYS A 12 1.419 5.308 1.957 1.00 0.00 C ATOM 202 C CYS A 12 2.209 4.068 2.362 1.00 0.00 C ATOM 203 O CYS A 12 3.305 3.826 1.857 1.00 0.00 O ATOM 204 CB CYS A 12 1.033 5.221 0.480 1.00 0.00 C ATOM 205 SG CYS A 12 0.255 6.731 -0.178 1.00 0.00 S ATOM 0 H CYS A 12 3.099 6.543 1.752 1.00 0.00 H new ATOM 0 HA CYS A 12 0.512 5.352 2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.926 5.001 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.348 4.384 0.344 1.00 0.00 H new ATOM 210 N TYR A 13 1.643 3.284 3.275 1.00 0.00 N ATOM 211 CA TYR A 13 2.295 2.067 3.747 1.00 0.00 C ATOM 212 C TYR A 13 1.543 0.830 3.266 1.00 0.00 C ATOM 213 O TYR A 13 0.452 0.933 2.705 1.00 0.00 O ATOM 214 CB TYR A 13 2.380 2.069 5.275 1.00 0.00 C ATOM 215 CG TYR A 13 3.735 2.479 5.806 1.00 0.00 C ATOM 216 CD1 TYR A 13 4.308 3.691 5.439 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.441 1.657 6.675 1.00 0.00 C ATOM 218 CE1 TYR A 13 5.546 4.070 5.922 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.679 2.029 7.162 1.00 0.00 C ATOM 220 CZ TYR A 13 6.228 3.236 6.783 1.00 0.00 C ATOM 221 OH TYR A 13 7.461 3.611 7.266 1.00 0.00 O ATOM 0 H TYR A 13 0.736 3.469 3.702 1.00 0.00 H new ATOM 0 HA TYR A 13 3.304 2.039 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.624 2.746 5.672 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.141 1.072 5.645 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.777 4.347 4.765 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.015 0.711 6.975 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.977 5.015 5.627 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.215 1.377 7.837 1.00 0.00 H new ATOM 0 HH TYR A 13 7.806 2.912 7.861 1.00 0.00 H new ATOM 231 N ARG A 14 2.134 -0.341 3.487 1.00 0.00 N ATOM 232 CA ARG A 14 1.519 -1.597 3.074 1.00 0.00 C ATOM 233 C ARG A 14 0.191 -1.816 3.793 1.00 0.00 C ATOM 234 O ARG A 14 -0.873 -1.781 3.176 1.00 0.00 O ATOM 235 CB ARG A 14 2.462 -2.768 3.353 1.00 0.00 C ATOM 236 CG ARG A 14 3.723 -2.750 2.506 1.00 0.00 C ATOM 237 CD ARG A 14 4.804 -1.881 3.129 1.00 0.00 C ATOM 238 NE ARG A 14 4.946 -0.603 2.436 1.00 0.00 N ATOM 239 CZ ARG A 14 5.551 0.461 2.958 1.00 0.00 C ATOM 240 NH1 ARG A 14 6.071 0.405 4.179 1.00 0.00 N ATOM 241 NH2 ARG A 14 5.636 1.584 2.259 1.00 0.00 N ATOM 0 H ARG A 14 3.037 -0.445 3.949 1.00 0.00 H new ATOM 0 HA ARG A 14 1.327 -1.542 2.003 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.742 -2.755 4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.929 -3.702 3.176 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.097 -3.767 2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.487 -2.379 1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.565 -1.700 4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.755 -2.413 3.106 1.00 0.00 H new ATOM 0 HE ARG A 14 4.558 -0.521 1.496 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.008 -0.457 4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.534 1.224 4.574 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.238 1.632 1.321 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.100 2.400 2.659 1.00 0.00 H new ATOM 255 N ARG A 15 0.263 -2.043 5.100 1.00 0.00 N ATOM 256 CA ARG A 15 -0.932 -2.269 5.904 1.00 0.00 C ATOM 257 C ARG A 15 -1.698 -3.492 5.410 1.00 0.00 C ATOM 258 O ARG A 15 -1.225 -4.222 4.537 1.00 0.00 O ATOM 259 CB ARG A 15 -1.836 -1.034 5.871 1.00 0.00 C ATOM 260 CG ARG A 15 -1.771 -0.193 7.136 1.00 0.00 C ATOM 261 CD ARG A 15 -0.340 0.196 7.476 1.00 0.00 C ATOM 262 NE ARG A 15 -0.282 1.416 8.277 1.00 0.00 N ATOM 263 CZ ARG A 15 -0.387 2.642 7.769 1.00 0.00 C ATOM 264 NH1 ARG A 15 -0.556 2.814 6.464 1.00 0.00 N ATOM 265 NH2 ARG A 15 -0.323 3.698 8.568 1.00 0.00 N ATOM 0 H ARG A 15 1.137 -2.075 5.625 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.619 -2.452 6.932 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.558 -0.414 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.866 -1.353 5.710 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.373 0.707 7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.205 -0.750 7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.138 -0.619 8.020 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.226 0.339 6.555 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.154 1.323 9.285 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.606 2.005 5.845 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.636 3.755 6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.193 3.571 9.572 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.403 4.637 8.179 1.00 0.00 H new ATOM 279 N CYS A 16 -2.880 -3.711 5.975 1.00 0.00 N ATOM 280 CA CYS A 16 -3.711 -4.848 5.595 1.00 0.00 C ATOM 281 C CYS A 16 -5.181 -4.569 5.901 1.00 0.00 C ATOM 282 O CYS A 16 -5.563 -3.428 6.165 1.00 0.00 O ATOM 283 CB CYS A 16 -3.246 -6.108 6.331 1.00 0.00 C ATOM 284 SG CYS A 16 -2.457 -7.349 5.256 1.00 0.00 S ATOM 0 H CYS A 16 -3.285 -3.116 6.698 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.609 -5.007 4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.543 -5.820 7.113 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.104 -6.564 6.826 1.00 0.00 H new ATOM 289 N ARG A 17 -6.003 -5.618 5.863 1.00 0.00 N ATOM 290 CA ARG A 17 -7.434 -5.494 6.135 1.00 0.00 C ATOM 291 C ARG A 17 -7.692 -4.608 7.354 1.00 0.00 C ATOM 292 O ARG A 17 -8.665 -3.826 7.322 1.00 0.00 O ATOM 293 CB ARG A 17 -8.047 -6.878 6.364 1.00 0.00 C ATOM 294 CG ARG A 17 -8.724 -7.461 5.133 1.00 0.00 C ATOM 295 CD ARG A 17 -7.739 -7.663 3.994 1.00 0.00 C ATOM 296 NE ARG A 17 -8.416 -7.950 2.731 1.00 0.00 N ATOM 297 CZ ARG A 17 -7.844 -8.577 1.705 1.00 0.00 C ATOM 298 NH1 ARG A 17 -6.582 -8.983 1.785 1.00 0.00 N ATOM 299 NH2 ARG A 17 -8.534 -8.799 0.596 1.00 0.00 N ATOM 300 OXT ARG A 17 -6.918 -4.707 8.330 1.00 0.00 O ATOM 0 H ARG A 17 -5.700 -6.567 5.645 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.901 -5.027 5.268 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.265 -7.561 6.695 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.776 -6.813 7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.186 -8.415 5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.525 -6.796 4.809 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.126 -6.769 3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.065 -8.484 4.239 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.386 -7.652 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.045 -8.815 2.636 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.150 -9.463 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.504 -8.490 0.528 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.096 -9.279 -0.190 1.00 0.00 H new TER 314 ARG A 17