USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 141 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TRP A 2 -10.302 -0.458 -0.148 1.00 0.00 N ATOM 24 CA TRP A 2 -9.462 -0.752 -1.283 1.00 0.00 C ATOM 25 C TRP A 2 -8.075 -1.066 -0.772 1.00 0.00 C ATOM 26 O TRP A 2 -7.473 -0.258 -0.066 1.00 0.00 O ATOM 27 CB TRP A 2 -9.400 0.464 -2.215 1.00 0.00 C ATOM 28 CG TRP A 2 -8.773 0.210 -3.573 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.466 -0.106 -3.845 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.429 0.300 -4.846 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.286 -0.263 -5.200 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.473 -0.005 -5.838 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.737 0.597 -5.242 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.786 -0.018 -7.194 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -11.045 0.587 -6.590 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.074 0.281 -7.549 1.00 0.00 C ATOM 0 HA TRP A 2 -9.865 -1.599 -1.838 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.413 0.838 -2.365 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.839 1.255 -1.717 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.690 -0.216 -3.102 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.413 -0.528 -5.656 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.494 0.830 -4.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.041 -0.255 -7.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.051 0.819 -6.907 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.347 0.281 -8.594 1.00 0.00 H new ATOM 47 N CYS A 3 -7.569 -2.197 -1.117 1.00 0.00 N ATOM 48 CA CYS A 3 -6.252 -2.567 -0.708 1.00 0.00 C ATOM 49 C CYS A 3 -5.340 -2.526 -1.895 1.00 0.00 C ATOM 50 O CYS A 3 -5.611 -3.154 -2.930 1.00 0.00 O ATOM 51 CB CYS A 3 -6.241 -3.953 -0.070 1.00 0.00 C ATOM 52 SG CYS A 3 -7.232 -4.103 1.460 1.00 0.00 S ATOM 0 H CYS A 3 -8.050 -2.892 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.904 -1.859 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.611 -4.675 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.210 -4.226 0.154 1.00 0.00 H new ATOM 57 N PHE A 4 -4.297 -1.762 -1.774 1.00 0.00 N ATOM 58 CA PHE A 4 -3.349 -1.617 -2.822 1.00 0.00 C ATOM 59 C PHE A 4 -1.948 -1.815 -2.290 1.00 0.00 C ATOM 60 O PHE A 4 -1.671 -1.559 -1.103 1.00 0.00 O ATOM 61 CB PHE A 4 -3.520 -0.269 -3.578 1.00 0.00 C ATOM 62 CG PHE A 4 -3.404 0.997 -2.753 1.00 0.00 C ATOM 63 CD1 PHE A 4 -4.481 1.470 -2.015 1.00 0.00 C ATOM 64 CD2 PHE A 4 -2.232 1.731 -2.752 1.00 0.00 C ATOM 65 CE1 PHE A 4 -4.386 2.641 -1.293 1.00 0.00 C ATOM 66 CE2 PHE A 4 -2.131 2.903 -2.025 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.210 3.357 -1.296 1.00 0.00 C ATOM 0 H PHE A 4 -4.084 -1.220 -0.937 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.533 -2.395 -3.563 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.773 -0.227 -4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.497 -0.272 -4.060 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.406 0.913 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.385 1.385 -3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.233 2.996 -0.726 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.207 3.463 -2.028 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.133 4.273 -0.728 1.00 0.00 H new ATOM 77 N ARG A 5 -1.094 -2.317 -3.130 1.00 0.00 N ATOM 78 CA ARG A 5 0.263 -2.591 -2.766 1.00 0.00 C ATOM 79 C ARG A 5 1.086 -1.331 -2.863 1.00 0.00 C ATOM 80 O ARG A 5 1.122 -0.673 -3.905 1.00 0.00 O ATOM 81 CB ARG A 5 0.844 -3.683 -3.658 1.00 0.00 C ATOM 82 CG ARG A 5 2.293 -4.011 -3.365 1.00 0.00 C ATOM 83 CD ARG A 5 2.791 -5.118 -4.260 1.00 0.00 C ATOM 84 NE ARG A 5 4.209 -5.393 -4.034 1.00 0.00 N ATOM 85 CZ ARG A 5 4.765 -6.610 -3.991 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.036 -7.694 -4.231 1.00 0.00 N ATOM 87 NH2 ARG A 5 6.061 -6.731 -3.744 1.00 0.00 N ATOM 0 H ARG A 5 -1.322 -2.550 -4.097 1.00 0.00 H new ATOM 0 HA ARG A 5 0.287 -2.946 -1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.247 -4.588 -3.543 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.756 -3.373 -4.699 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.906 -3.121 -3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.398 -4.308 -2.321 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.211 -6.023 -4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.634 -4.842 -5.303 1.00 0.00 H new ATOM 0 HE ARG A 5 4.825 -4.592 -3.898 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.044 -7.603 -4.450 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.468 -8.617 -4.196 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.630 -5.899 -3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.490 -7.656 -3.710 1.00 0.00 H new ATOM 101 N VAL A 6 1.705 -0.983 -1.785 1.00 0.00 N ATOM 102 CA VAL A 6 2.536 0.174 -1.729 1.00 0.00 C ATOM 103 C VAL A 6 3.967 -0.275 -1.570 1.00 0.00 C ATOM 104 O VAL A 6 4.297 -0.938 -0.591 1.00 0.00 O ATOM 105 CB VAL A 6 2.166 1.082 -0.527 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.994 2.359 -0.525 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.684 1.404 -0.523 1.00 0.00 C ATOM 0 H VAL A 6 1.648 -1.500 -0.907 1.00 0.00 H new ATOM 0 HA VAL A 6 2.397 0.746 -2.647 1.00 0.00 H new ATOM 0 HB VAL A 6 2.396 0.531 0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.712 2.974 0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.052 2.106 -0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.812 2.912 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.453 2.042 0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.422 1.922 -1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.111 0.480 -0.451 1.00 0.00 H new ATOM 117 N CYS A 7 4.785 0.021 -2.531 1.00 0.00 N ATOM 118 CA CYS A 7 6.183 -0.267 -2.426 1.00 0.00 C ATOM 119 C CYS A 7 6.943 1.025 -2.276 1.00 0.00 C ATOM 120 O CYS A 7 6.870 1.915 -3.130 1.00 0.00 O ATOM 121 CB CYS A 7 6.689 -1.079 -3.625 1.00 0.00 C ATOM 122 SG CYS A 7 5.996 -2.772 -3.728 1.00 0.00 S ATOM 0 H CYS A 7 4.506 0.466 -3.405 1.00 0.00 H new ATOM 0 HA CYS A 7 6.349 -0.885 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.446 -0.542 -4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.776 -1.145 -3.573 1.00 0.00 H new ATOM 127 N TYR A 8 7.622 1.140 -1.176 1.00 0.00 N ATOM 128 CA TYR A 8 8.385 2.307 -0.846 1.00 0.00 C ATOM 129 C TYR A 8 9.771 1.896 -0.437 1.00 0.00 C ATOM 130 O TYR A 8 9.948 1.262 0.589 1.00 0.00 O ATOM 131 CB TYR A 8 7.688 3.088 0.280 1.00 0.00 C ATOM 132 CG TYR A 8 8.458 4.293 0.782 1.00 0.00 C ATOM 133 CD1 TYR A 8 9.125 4.253 2.000 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.521 5.462 0.041 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.827 5.338 2.461 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.223 6.554 0.498 1.00 0.00 C ATOM 137 CZ TYR A 8 9.873 6.488 1.711 1.00 0.00 C ATOM 138 OH TYR A 8 10.587 7.568 2.168 1.00 0.00 O ATOM 0 H TYR A 8 7.663 0.409 -0.466 1.00 0.00 H new ATOM 0 HA TYR A 8 8.456 2.959 -1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.712 3.419 -0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.510 2.412 1.117 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.090 3.352 2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.011 5.517 -0.910 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.341 5.288 3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.264 7.458 -0.091 1.00 0.00 H new ATOM 0 HH TYR A 8 10.521 8.301 1.521 1.00 0.00 H new ATOM 148 N ARG A 9 10.740 2.198 -1.288 1.00 0.00 N ATOM 149 CA ARG A 9 12.162 1.901 -1.047 1.00 0.00 C ATOM 150 C ARG A 9 12.412 0.395 -0.948 1.00 0.00 C ATOM 151 O ARG A 9 13.393 -0.038 -0.361 1.00 0.00 O ATOM 152 CB ARG A 9 12.686 2.593 0.228 1.00 0.00 C ATOM 153 CG ARG A 9 12.590 4.107 0.232 1.00 0.00 C ATOM 154 CD ARG A 9 13.296 4.666 1.453 1.00 0.00 C ATOM 155 NE ARG A 9 13.308 6.134 1.496 1.00 0.00 N ATOM 156 CZ ARG A 9 14.260 6.861 2.098 1.00 0.00 C ATOM 157 NH1 ARG A 9 15.273 6.252 2.690 1.00 0.00 N ATOM 158 NH2 ARG A 9 14.192 8.189 2.117 1.00 0.00 N ATOM 0 H ARG A 9 10.569 2.662 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 9 12.707 2.295 -1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.132 2.208 1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.729 2.311 0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.039 4.511 -0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.544 4.414 0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.808 4.287 2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.323 4.301 1.469 1.00 0.00 H new ATOM 0 HE ARG A 9 12.544 6.632 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.328 5.233 2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.000 6.801 3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.409 8.666 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.923 8.731 2.578 1.00 0.00 H new ATOM 172 N GLY A 10 11.535 -0.390 -1.543 1.00 0.00 N ATOM 173 CA GLY A 10 11.661 -1.830 -1.484 1.00 0.00 C ATOM 174 C GLY A 10 10.744 -2.432 -0.448 1.00 0.00 C ATOM 175 O GLY A 10 10.514 -3.641 -0.427 1.00 0.00 O ATOM 0 H GLY A 10 10.730 -0.054 -2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.433 -2.255 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.693 -2.095 -1.254 1.00 0.00 H new ATOM 179 N ILE A 11 10.217 -1.592 0.404 1.00 0.00 N ATOM 180 CA ILE A 11 9.311 -2.008 1.443 1.00 0.00 C ATOM 181 C ILE A 11 7.913 -2.025 0.855 1.00 0.00 C ATOM 182 O ILE A 11 7.348 -0.975 0.557 1.00 0.00 O ATOM 183 CB ILE A 11 9.350 -1.009 2.629 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.796 -0.802 3.094 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.488 -1.514 3.787 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.970 0.360 4.048 1.00 0.00 C ATOM 0 H ILE A 11 10.406 -0.590 0.396 1.00 0.00 H new ATOM 0 HA ILE A 11 9.597 -2.993 1.811 1.00 0.00 H new ATOM 0 HB ILE A 11 8.947 -0.054 2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.146 -1.713 3.579 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.429 -0.642 2.221 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.528 -0.800 4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.457 -1.624 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.864 -2.479 4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.019 0.443 4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.652 1.282 3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.365 0.193 4.939 1.00 0.00 H new ATOM 198 N CYS A 12 7.392 -3.188 0.633 1.00 0.00 N ATOM 199 CA CYS A 12 6.081 -3.325 0.050 1.00 0.00 C ATOM 200 C CYS A 12 5.085 -3.765 1.091 1.00 0.00 C ATOM 201 O CYS A 12 5.315 -4.745 1.795 1.00 0.00 O ATOM 202 CB CYS A 12 6.099 -4.320 -1.103 1.00 0.00 C ATOM 203 SG CYS A 12 7.193 -3.867 -2.497 1.00 0.00 S ATOM 0 H CYS A 12 7.855 -4.072 0.847 1.00 0.00 H new ATOM 0 HA CYS A 12 5.783 -2.351 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.408 -5.292 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.083 -4.434 -1.480 1.00 0.00 H new ATOM 208 N TYR A 13 3.999 -3.045 1.203 1.00 0.00 N ATOM 209 CA TYR A 13 2.967 -3.365 2.139 1.00 0.00 C ATOM 210 C TYR A 13 1.602 -3.172 1.542 1.00 0.00 C ATOM 211 O TYR A 13 1.404 -2.307 0.677 1.00 0.00 O ATOM 212 CB TYR A 13 3.129 -2.593 3.470 1.00 0.00 C ATOM 213 CG TYR A 13 3.405 -1.091 3.374 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.387 -0.134 3.467 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.710 -0.632 3.249 1.00 0.00 C ATOM 216 CE1 TYR A 13 2.686 1.210 3.439 1.00 0.00 C ATOM 217 CE2 TYR A 13 5.003 0.709 3.207 1.00 0.00 C ATOM 218 CZ TYR A 13 3.989 1.624 3.307 1.00 0.00 C ATOM 219 OH TYR A 13 4.273 2.962 3.296 1.00 0.00 O ATOM 0 H TYR A 13 3.810 -2.215 0.641 1.00 0.00 H new ATOM 0 HA TYR A 13 3.069 -4.424 2.378 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.220 -2.733 4.056 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.944 -3.052 4.030 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.359 -0.452 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.515 -1.349 3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.894 1.940 3.521 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.025 1.039 3.096 1.00 0.00 H new ATOM 0 HH TYR A 13 5.239 3.090 3.197 1.00 0.00 H new ATOM 229 N ARG A 14 0.681 -4.004 1.965 1.00 0.00 N ATOM 230 CA ARG A 14 -0.688 -3.933 1.527 1.00 0.00 C ATOM 231 C ARG A 14 -1.404 -2.885 2.343 1.00 0.00 C ATOM 232 O ARG A 14 -1.760 -3.109 3.511 1.00 0.00 O ATOM 233 CB ARG A 14 -1.373 -5.299 1.675 1.00 0.00 C ATOM 234 CG ARG A 14 -2.862 -5.319 1.338 1.00 0.00 C ATOM 235 CD ARG A 14 -3.422 -6.720 1.503 1.00 0.00 C ATOM 236 NE ARG A 14 -4.882 -6.793 1.294 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.530 -7.845 0.733 1.00 0.00 C ATOM 238 NH1 ARG A 14 -4.842 -8.874 0.231 1.00 0.00 N ATOM 239 NH2 ARG A 14 -6.859 -7.856 0.674 1.00 0.00 N ATOM 0 H ARG A 14 0.865 -4.756 2.629 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.722 -3.659 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.862 -6.016 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.244 -5.643 2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.398 -4.627 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.014 -4.978 0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.927 -7.387 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.186 -7.083 2.504 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.444 -5.996 1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.823 -8.872 0.268 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.336 -9.661 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.393 -7.073 1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.344 -8.648 0.252 1.00 0.00 H new ATOM 253 N LYS A 15 -1.529 -1.732 1.782 1.00 0.00 N ATOM 254 CA LYS A 15 -2.211 -0.661 2.438 1.00 0.00 C ATOM 255 C LYS A 15 -3.660 -0.676 2.025 1.00 0.00 C ATOM 256 O LYS A 15 -3.983 -0.716 0.835 1.00 0.00 O ATOM 257 CB LYS A 15 -1.571 0.682 2.110 1.00 0.00 C ATOM 258 CG LYS A 15 -2.207 1.860 2.836 1.00 0.00 C ATOM 259 CD LYS A 15 -1.577 3.189 2.450 1.00 0.00 C ATOM 260 CE LYS A 15 -0.114 3.283 2.840 1.00 0.00 C ATOM 261 NZ LYS A 15 0.468 4.583 2.462 1.00 0.00 N ATOM 0 H LYS A 15 -1.164 -1.501 0.858 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.138 -0.800 3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.512 0.640 2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.636 0.852 1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.273 1.888 2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.111 1.715 3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.671 3.331 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.128 3.999 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.014 3.138 3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.444 2.480 2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.469 4.611 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.395 4.710 1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.048 5.347 2.942 1.00 0.00 H new ATOM 275 N CYS A 16 -4.513 -0.681 2.981 1.00 0.00 N ATOM 276 CA CYS A 16 -5.923 -0.702 2.722 1.00 0.00 C ATOM 277 C CYS A 16 -6.546 0.631 3.089 1.00 0.00 C ATOM 278 O CYS A 16 -6.600 1.017 4.265 1.00 0.00 O ATOM 279 CB CYS A 16 -6.591 -1.870 3.448 1.00 0.00 C ATOM 280 SG CYS A 16 -5.965 -3.523 2.942 1.00 0.00 S ATOM 0 H CYS A 16 -4.264 -0.671 3.970 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.084 -0.856 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.443 -1.750 4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.665 -1.829 3.268 1.00 0.00 H new ATOM 285 N ARG A 17 -6.978 1.343 2.078 1.00 0.00 N ATOM 286 CA ARG A 17 -7.556 2.651 2.225 1.00 0.00 C ATOM 287 C ARG A 17 -9.045 2.529 1.978 1.00 0.00 C ATOM 288 O ARG A 17 -9.480 2.259 0.848 1.00 0.00 O ATOM 289 CB ARG A 17 -6.903 3.615 1.226 1.00 0.00 C ATOM 290 CG ARG A 17 -7.329 5.073 1.359 1.00 0.00 C ATOM 291 CD ARG A 17 -6.590 5.964 0.359 1.00 0.00 C ATOM 292 NE ARG A 17 -6.839 5.561 -1.034 1.00 0.00 N ATOM 293 CZ ARG A 17 -6.289 6.117 -2.129 1.00 0.00 C ATOM 294 NH1 ARG A 17 -5.448 7.140 -2.016 1.00 0.00 N ATOM 295 NH2 ARG A 17 -6.599 5.641 -3.337 1.00 0.00 N ATOM 0 H ARG A 17 -6.936 1.021 1.111 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.386 3.047 3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.821 3.557 1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.133 3.277 0.216 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.404 5.156 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.132 5.420 2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.902 6.999 0.497 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.520 5.924 0.561 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.489 4.789 -1.183 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.215 7.509 -1.094 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.035 7.556 -2.851 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.249 4.860 -3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.186 6.058 -4.171 1.00 0.00 H new