USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 158 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+ -115:sc= 0.148 (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 Single : A 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0919) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.658 3.722 -1.165 1.00 0.00 N ATOM 2 CA ARG A 1 12.578 2.320 -1.562 1.00 0.00 C ATOM 3 C ARG A 1 11.266 2.067 -2.285 1.00 0.00 C ATOM 4 O ARG A 1 10.413 2.965 -2.371 1.00 0.00 O ATOM 5 CB ARG A 1 12.726 1.377 -0.353 1.00 0.00 C ATOM 6 CG ARG A 1 11.638 1.497 0.694 1.00 0.00 C ATOM 7 CD ARG A 1 11.833 0.465 1.776 1.00 0.00 C ATOM 8 NE ARG A 1 10.783 0.508 2.788 1.00 0.00 N ATOM 9 CZ ARG A 1 10.637 -0.384 3.767 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.524 -1.368 3.920 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.617 -0.280 4.601 1.00 0.00 N ATOM 0 H1 ARG A 1 13.438 4.184 -1.676 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.763 4.199 -1.395 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.831 3.784 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 1 13.407 2.108 -2.238 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.749 0.349 -0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.688 1.569 0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.652 2.496 1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.661 1.365 0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.858 -0.527 1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.800 0.623 2.254 1.00 0.00 H new ATOM 0 HE ARG A 1 10.113 1.276 2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.319 -1.441 3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.407 -2.048 4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.946 0.481 4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.501 -0.960 5.352 1.00 0.00 H new ATOM 27 N TRP A 2 11.097 0.865 -2.786 1.00 0.00 N ATOM 28 CA TRP A 2 9.930 0.496 -3.548 1.00 0.00 C ATOM 29 C TRP A 2 8.722 0.322 -2.630 1.00 0.00 C ATOM 30 O TRP A 2 8.710 -0.555 -1.743 1.00 0.00 O ATOM 31 CB TRP A 2 10.223 -0.784 -4.332 1.00 0.00 C ATOM 32 CG TRP A 2 9.167 -1.169 -5.315 1.00 0.00 C ATOM 33 CD1 TRP A 2 8.914 -0.571 -6.510 1.00 0.00 C ATOM 34 CD2 TRP A 2 8.248 -2.258 -5.209 1.00 0.00 C ATOM 35 NE1 TRP A 2 7.891 -1.224 -7.155 1.00 0.00 N ATOM 36 CE2 TRP A 2 7.462 -2.255 -6.373 1.00 0.00 C ATOM 37 CE3 TRP A 2 8.009 -3.227 -4.242 1.00 0.00 C ATOM 38 CZ2 TRP A 2 6.465 -3.187 -6.596 1.00 0.00 C ATOM 39 CZ3 TRP A 2 7.015 -4.153 -4.464 1.00 0.00 C ATOM 40 CH2 TRP A 2 6.257 -4.125 -5.635 1.00 0.00 C ATOM 0 H TRP A 2 11.773 0.110 -2.674 1.00 0.00 H new ATOM 0 HA TRP A 2 9.690 1.291 -4.254 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.167 -0.661 -4.863 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.359 -1.603 -3.626 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.440 0.290 -6.895 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.514 -0.977 -8.070 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.592 -3.253 -3.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.874 -3.170 -7.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.819 -4.912 -3.721 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.486 -4.867 -5.781 1.00 0.00 H new ATOM 51 N CYS A 3 7.742 1.178 -2.827 1.00 0.00 N ATOM 52 CA CYS A 3 6.509 1.185 -2.063 1.00 0.00 C ATOM 53 C CYS A 3 5.353 1.573 -2.950 1.00 0.00 C ATOM 54 O CYS A 3 5.508 2.403 -3.867 1.00 0.00 O ATOM 55 CB CYS A 3 6.578 2.188 -0.907 1.00 0.00 C ATOM 56 SG CYS A 3 7.783 1.820 0.403 1.00 0.00 S ATOM 0 H CYS A 3 7.780 1.907 -3.540 1.00 0.00 H new ATOM 0 HA CYS A 3 6.367 0.181 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.809 3.170 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.589 2.257 -0.454 1.00 0.00 H new ATOM 61 N PHE A 4 4.220 0.990 -2.703 1.00 0.00 N ATOM 62 CA PHE A 4 3.031 1.322 -3.417 1.00 0.00 C ATOM 63 C PHE A 4 1.857 1.374 -2.449 1.00 0.00 C ATOM 64 O PHE A 4 1.751 0.545 -1.534 1.00 0.00 O ATOM 65 CB PHE A 4 2.802 0.355 -4.596 1.00 0.00 C ATOM 66 CG PHE A 4 2.596 -1.098 -4.242 1.00 0.00 C ATOM 67 CD1 PHE A 4 1.325 -1.600 -4.060 1.00 0.00 C ATOM 68 CD2 PHE A 4 3.670 -1.960 -4.123 1.00 0.00 C ATOM 69 CE1 PHE A 4 1.121 -2.929 -3.768 1.00 0.00 C ATOM 70 CE2 PHE A 4 3.474 -3.292 -3.825 1.00 0.00 C ATOM 71 CZ PHE A 4 2.199 -3.779 -3.651 1.00 0.00 C ATOM 0 H PHE A 4 4.096 0.266 -1.995 1.00 0.00 H new ATOM 0 HA PHE A 4 3.134 2.311 -3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.931 0.697 -5.154 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.658 0.425 -5.267 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.475 -0.939 -4.148 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.673 -1.586 -4.265 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.118 -3.305 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.322 -3.954 -3.728 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.044 -4.823 -3.424 1.00 0.00 H new ATOM 81 N ARG A 5 1.022 2.360 -2.609 1.00 0.00 N ATOM 82 CA ARG A 5 -0.095 2.568 -1.719 1.00 0.00 C ATOM 83 C ARG A 5 -1.341 1.960 -2.341 1.00 0.00 C ATOM 84 O ARG A 5 -1.642 2.203 -3.518 1.00 0.00 O ATOM 85 CB ARG A 5 -0.283 4.070 -1.490 1.00 0.00 C ATOM 86 CG ARG A 5 -1.194 4.460 -0.337 1.00 0.00 C ATOM 87 CD ARG A 5 -1.308 5.974 -0.263 1.00 0.00 C ATOM 88 NE ARG A 5 -2.027 6.447 0.924 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.949 7.435 0.919 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.491 7.852 -0.230 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.373 7.955 2.062 1.00 0.00 N ATOM 0 H ARG A 5 1.092 3.046 -3.360 1.00 0.00 H new ATOM 0 HA ARG A 5 0.090 2.089 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.697 4.517 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.680 4.510 -2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.181 4.018 -0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.798 4.069 0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.308 6.407 -0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.818 6.337 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.817 5.999 1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.209 7.424 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.186 8.598 -0.225 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.003 7.610 2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.069 8.701 2.056 1.00 0.00 H new ATOM 105 N VAL A 6 -2.032 1.163 -1.585 1.00 0.00 N ATOM 106 CA VAL A 6 -3.240 0.516 -2.046 1.00 0.00 C ATOM 107 C VAL A 6 -4.372 0.928 -1.138 1.00 0.00 C ATOM 108 O VAL A 6 -4.194 1.011 0.085 1.00 0.00 O ATOM 109 CB VAL A 6 -3.105 -1.046 -2.067 1.00 0.00 C ATOM 110 CG1 VAL A 6 -4.402 -1.717 -2.515 1.00 0.00 C ATOM 111 CG2 VAL A 6 -1.983 -1.469 -2.984 1.00 0.00 C ATOM 0 H VAL A 6 -1.779 0.936 -0.623 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.434 0.828 -3.072 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.885 -1.364 -1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.270 -2.799 -2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.205 -1.451 -1.828 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.657 -1.381 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.905 -2.556 -2.986 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.188 -1.119 -3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.045 -1.038 -2.634 1.00 0.00 H new ATOM 121 N CYS A 7 -5.492 1.237 -1.714 1.00 0.00 N ATOM 122 CA CYS A 7 -6.628 1.622 -0.946 1.00 0.00 C ATOM 123 C CYS A 7 -7.696 0.557 -0.993 1.00 0.00 C ATOM 124 O CYS A 7 -8.082 0.083 -2.066 1.00 0.00 O ATOM 125 CB CYS A 7 -7.173 2.965 -1.419 1.00 0.00 C ATOM 126 SG CYS A 7 -5.993 4.348 -1.253 1.00 0.00 S ATOM 0 H CYS A 7 -5.641 1.229 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.313 1.734 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.469 2.877 -2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.074 3.200 -0.852 1.00 0.00 H new ATOM 131 N TYR A 8 -8.158 0.183 0.165 1.00 0.00 N ATOM 132 CA TYR A 8 -9.192 -0.788 0.325 1.00 0.00 C ATOM 133 C TYR A 8 -10.390 -0.132 0.974 1.00 0.00 C ATOM 134 O TYR A 8 -10.438 0.019 2.191 1.00 0.00 O ATOM 135 CB TYR A 8 -8.686 -1.969 1.170 1.00 0.00 C ATOM 136 CG TYR A 8 -9.714 -3.051 1.462 1.00 0.00 C ATOM 137 CD1 TYR A 8 -10.225 -3.212 2.741 1.00 0.00 C ATOM 138 CD2 TYR A 8 -10.163 -3.911 0.468 1.00 0.00 C ATOM 139 CE1 TYR A 8 -11.144 -4.192 3.025 1.00 0.00 C ATOM 140 CE2 TYR A 8 -11.089 -4.895 0.744 1.00 0.00 C ATOM 141 CZ TYR A 8 -11.573 -5.031 2.026 1.00 0.00 C ATOM 142 OH TYR A 8 -12.485 -6.007 2.310 1.00 0.00 O ATOM 0 H TYR A 8 -7.813 0.559 1.048 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.486 -1.177 -0.650 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.840 -2.425 0.656 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.312 -1.582 2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.893 -2.553 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.781 -3.807 -0.537 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.527 -4.302 4.029 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.432 -5.554 -0.040 1.00 0.00 H new ATOM 0 HH TYR A 8 -12.686 -6.514 1.496 1.00 0.00 H new ATOM 152 N ARG A 9 -11.283 0.365 0.132 1.00 0.00 N ATOM 153 CA ARG A 9 -12.570 0.961 0.531 1.00 0.00 C ATOM 154 C ARG A 9 -12.376 2.073 1.572 1.00 0.00 C ATOM 155 O ARG A 9 -13.111 2.161 2.565 1.00 0.00 O ATOM 156 CB ARG A 9 -13.531 -0.127 1.060 1.00 0.00 C ATOM 157 CG ARG A 9 -13.673 -1.347 0.137 1.00 0.00 C ATOM 158 CD ARG A 9 -13.995 -0.961 -1.310 1.00 0.00 C ATOM 159 NE ARG A 9 -15.248 -0.218 -1.464 1.00 0.00 N ATOM 160 CZ ARG A 9 -15.583 0.504 -2.549 1.00 0.00 C ATOM 161 NH1 ARG A 9 -14.733 0.625 -3.570 1.00 0.00 N ATOM 162 NH2 ARG A 9 -16.771 1.094 -2.605 1.00 0.00 N ATOM 0 H ARG A 9 -11.138 0.370 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.016 1.415 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.179 -0.463 2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.515 0.316 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.747 -1.922 0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.461 -1.996 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.177 -0.359 -1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.045 -1.867 -1.914 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.915 -0.250 -0.693 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.822 0.168 -3.532 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.994 1.174 -4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.425 0.999 -1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.030 1.642 -3.425 1.00 0.00 H new ATOM 176 N GLY A 10 -11.384 2.905 1.341 1.00 0.00 N ATOM 177 CA GLY A 10 -11.102 3.999 2.236 1.00 0.00 C ATOM 178 C GLY A 10 -9.817 3.798 3.008 1.00 0.00 C ATOM 179 O GLY A 10 -9.119 4.769 3.334 1.00 0.00 O ATOM 0 H GLY A 10 -10.759 2.842 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.038 4.925 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.929 4.114 2.937 1.00 0.00 H new ATOM 183 N ILE A 11 -9.493 2.559 3.294 1.00 0.00 N ATOM 184 CA ILE A 11 -8.303 2.237 4.048 1.00 0.00 C ATOM 185 C ILE A 11 -7.119 2.190 3.096 1.00 0.00 C ATOM 186 O ILE A 11 -6.987 1.263 2.312 1.00 0.00 O ATOM 187 CB ILE A 11 -8.407 0.857 4.814 1.00 0.00 C ATOM 188 CG1 ILE A 11 -9.565 0.819 5.847 1.00 0.00 C ATOM 189 CG2 ILE A 11 -7.090 0.512 5.510 1.00 0.00 C ATOM 190 CD1 ILE A 11 -10.966 0.735 5.265 1.00 0.00 C ATOM 0 H ILE A 11 -10.044 1.748 3.012 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.177 3.012 4.804 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.624 0.110 4.050 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.413 -0.037 6.504 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.503 1.713 6.468 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.191 -0.442 6.028 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.295 0.439 4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.844 1.292 6.230 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -11.696 0.714 6.075 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -11.150 1.604 4.633 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.059 -0.173 4.670 1.00 0.00 H new ATOM 202 N CYS A 12 -6.308 3.196 3.125 1.00 0.00 N ATOM 203 CA CYS A 12 -5.153 3.231 2.273 1.00 0.00 C ATOM 204 C CYS A 12 -3.936 2.868 3.072 1.00 0.00 C ATOM 205 O CYS A 12 -3.644 3.488 4.098 1.00 0.00 O ATOM 206 CB CYS A 12 -4.981 4.591 1.601 1.00 0.00 C ATOM 207 SG CYS A 12 -6.405 5.115 0.583 1.00 0.00 S ATOM 0 H CYS A 12 -6.420 4.010 3.730 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.292 2.503 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.803 5.343 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.091 4.562 0.972 1.00 0.00 H new ATOM 212 N TYR A 13 -3.261 1.861 2.634 1.00 0.00 N ATOM 213 CA TYR A 13 -2.077 1.371 3.282 1.00 0.00 C ATOM 214 C TYR A 13 -0.949 1.314 2.276 1.00 0.00 C ATOM 215 O TYR A 13 -1.193 1.352 1.063 1.00 0.00 O ATOM 216 CB TYR A 13 -2.339 -0.008 3.927 1.00 0.00 C ATOM 217 CG TYR A 13 -2.958 -1.029 2.988 1.00 0.00 C ATOM 218 CD1 TYR A 13 -2.172 -1.885 2.235 1.00 0.00 C ATOM 219 CD2 TYR A 13 -4.336 -1.124 2.856 1.00 0.00 C ATOM 220 CE1 TYR A 13 -2.740 -2.799 1.379 1.00 0.00 C ATOM 221 CE2 TYR A 13 -4.911 -2.033 2.006 1.00 0.00 C ATOM 222 CZ TYR A 13 -4.113 -2.868 1.268 1.00 0.00 C ATOM 223 OH TYR A 13 -4.687 -3.771 0.417 1.00 0.00 O ATOM 0 H TYR A 13 -3.517 1.338 1.796 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.791 2.049 4.086 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.397 -0.404 4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.997 0.125 4.786 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.097 -1.834 2.321 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.969 -0.468 3.435 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.114 -3.459 0.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.986 -2.091 1.918 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.662 -3.688 0.461 1.00 0.00 H new ATOM 233 N ARG A 14 0.253 1.228 2.746 1.00 0.00 N ATOM 234 CA ARG A 14 1.390 1.254 1.880 1.00 0.00 C ATOM 235 C ARG A 14 2.170 -0.036 1.997 1.00 0.00 C ATOM 236 O ARG A 14 2.635 -0.397 3.078 1.00 0.00 O ATOM 237 CB ARG A 14 2.277 2.445 2.223 1.00 0.00 C ATOM 238 CG ARG A 14 3.495 2.593 1.333 1.00 0.00 C ATOM 239 CD ARG A 14 4.398 3.699 1.835 1.00 0.00 C ATOM 240 NE ARG A 14 4.891 3.425 3.189 1.00 0.00 N ATOM 241 CZ ARG A 14 5.737 4.195 3.873 1.00 0.00 C ATOM 242 NH1 ARG A 14 6.251 5.301 3.314 1.00 0.00 N ATOM 243 NH2 ARG A 14 6.069 3.851 5.109 1.00 0.00 N ATOM 0 H ARG A 14 0.476 1.138 3.737 1.00 0.00 H new ATOM 0 HA ARG A 14 1.047 1.356 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.682 3.356 2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.607 2.351 3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.046 1.653 1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.181 2.810 0.312 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.243 3.815 1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.854 4.643 1.830 1.00 0.00 H new ATOM 0 HE ARG A 14 4.559 2.575 3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.995 5.557 2.360 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.898 5.886 3.843 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.678 3.006 5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.715 4.431 5.644 1.00 0.00 H new ATOM 257 N LYS A 15 2.306 -0.715 0.899 1.00 0.00 N ATOM 258 CA LYS A 15 3.047 -1.939 0.846 1.00 0.00 C ATOM 259 C LYS A 15 4.429 -1.633 0.325 1.00 0.00 C ATOM 260 O LYS A 15 4.571 -0.921 -0.675 1.00 0.00 O ATOM 261 CB LYS A 15 2.345 -2.939 -0.060 1.00 0.00 C ATOM 262 CG LYS A 15 0.940 -3.310 0.403 1.00 0.00 C ATOM 263 CD LYS A 15 0.264 -4.279 -0.559 1.00 0.00 C ATOM 264 CE LYS A 15 1.014 -5.594 -0.675 1.00 0.00 C ATOM 265 NZ LYS A 15 1.074 -6.321 0.608 1.00 0.00 N ATOM 0 H LYS A 15 1.902 -0.433 0.006 1.00 0.00 H new ATOM 0 HA LYS A 15 3.116 -2.379 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.288 -2.525 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.948 -3.845 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.991 -3.759 1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.337 -2.407 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.754 -4.473 -0.220 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.190 -3.817 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.529 -6.221 -1.423 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.027 -5.402 -1.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.458 -7.274 0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.689 -5.806 1.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.118 -6.396 1.010 1.00 0.00 H new ATOM 279 N CYS A 16 5.429 -2.129 0.989 1.00 0.00 N ATOM 280 CA CYS A 16 6.795 -1.841 0.622 1.00 0.00 C ATOM 281 C CYS A 16 7.631 -3.095 0.539 1.00 0.00 C ATOM 282 O CYS A 16 7.204 -4.184 0.947 1.00 0.00 O ATOM 283 CB CYS A 16 7.431 -0.896 1.641 1.00 0.00 C ATOM 284 SG CYS A 16 6.688 0.757 1.733 1.00 0.00 S ATOM 0 H CYS A 16 5.329 -2.743 1.798 1.00 0.00 H new ATOM 0 HA CYS A 16 6.768 -1.373 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.373 -1.358 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.489 -0.788 1.401 1.00 0.00 H new ATOM 289 N ARG A 17 8.805 -2.940 -0.012 1.00 0.00 N ATOM 290 CA ARG A 17 9.784 -3.979 -0.064 1.00 0.00 C ATOM 291 C ARG A 17 11.110 -3.409 0.379 1.00 0.00 C ATOM 292 O ARG A 17 11.703 -2.581 -0.313 1.00 0.00 O ATOM 293 CB ARG A 17 9.876 -4.575 -1.462 1.00 0.00 C ATOM 294 CG ARG A 17 10.882 -5.702 -1.592 1.00 0.00 C ATOM 295 CD ARG A 17 10.708 -6.427 -2.905 1.00 0.00 C ATOM 296 NE ARG A 17 9.428 -7.165 -2.947 1.00 0.00 N ATOM 297 CZ ARG A 17 8.742 -7.462 -4.059 1.00 0.00 C ATOM 298 NH1 ARG A 17 9.070 -6.905 -5.213 1.00 0.00 N ATOM 299 NH2 ARG A 17 7.694 -8.272 -3.999 1.00 0.00 N ATOM 0 H ARG A 17 9.109 -2.068 -0.445 1.00 0.00 H new ATOM 0 HA ARG A 17 9.496 -4.790 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.893 -4.945 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.139 -3.785 -2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.894 -5.302 -1.523 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.759 -6.402 -0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.744 -5.711 -3.726 1.00 0.00 H new ATOM 0 HD3 ARG A 17 11.535 -7.121 -3.052 1.00 0.00 H new ATOM 0 HE ARG A 17 9.035 -7.473 -2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.848 -6.247 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.545 -7.134 -6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.408 -8.671 -3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.174 -8.496 -4.847 1.00 0.00 H new HETATM 313 N NH2 A 18 11.532 -3.771 1.560 1.00 0.00 N TER 316 NH2 A 18