USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ -171:sc= -0.175 (180deg=-0.267) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc=-0.00499 (180deg=-0.104) USER MOD Single : A 8 TYR OH : rot 180:sc= 0.0268 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 1 N LYS A 1 -11.598 1.325 1.356 1.00 0.00 N ATOM 2 CA LYS A 1 -12.076 -0.040 1.207 1.00 0.00 C ATOM 3 C LYS A 1 -11.265 -0.753 0.138 1.00 0.00 C ATOM 4 O LYS A 1 -11.629 -1.837 -0.317 1.00 0.00 O ATOM 5 CB LYS A 1 -13.557 -0.065 0.820 1.00 0.00 C ATOM 6 CG LYS A 1 -14.466 0.649 1.794 1.00 0.00 C ATOM 7 CD LYS A 1 -15.925 0.468 1.412 1.00 0.00 C ATOM 8 CE LYS A 1 -16.850 1.211 2.361 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.776 0.693 3.744 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.047 1.761 2.186 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.958 -0.548 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.671 0.388 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.880 -1.102 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.300 0.265 2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.221 1.711 1.814 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.082 0.827 0.395 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.174 -0.593 1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.593 2.270 2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.876 1.131 2.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.529 1.124 4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.897 -0.340 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.850 0.930 4.154 1.00 0.00 H new ATOM 23 N TRP A 2 -10.165 -0.150 -0.243 1.00 0.00 N ATOM 24 CA TRP A 2 -9.344 -0.676 -1.302 1.00 0.00 C ATOM 25 C TRP A 2 -8.004 -1.112 -0.720 1.00 0.00 C ATOM 26 O TRP A 2 -7.319 -0.325 -0.066 1.00 0.00 O ATOM 27 CB TRP A 2 -9.124 0.430 -2.348 1.00 0.00 C ATOM 28 CG TRP A 2 -8.570 -0.018 -3.679 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.377 -0.633 -3.927 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.189 0.171 -4.958 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.228 -0.856 -5.274 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.323 -0.368 -5.930 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.395 0.738 -5.374 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.624 -0.355 -7.285 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.692 0.751 -6.721 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.810 0.207 -7.662 1.00 0.00 C ATOM 0 H TRP A 2 -9.817 0.715 0.171 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.828 -1.532 -1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.076 0.931 -2.523 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.446 1.172 -1.926 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.654 -0.905 -3.172 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.429 -1.312 -5.714 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.082 1.158 -4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.946 -0.774 -8.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.621 1.188 -7.055 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.073 0.232 -8.709 1.00 0.00 H new ATOM 47 N CYS A 3 -7.630 -2.330 -0.965 1.00 0.00 N ATOM 48 CA CYS A 3 -6.357 -2.843 -0.510 1.00 0.00 C ATOM 49 C CYS A 3 -5.443 -3.008 -1.686 1.00 0.00 C ATOM 50 O CYS A 3 -5.791 -3.669 -2.666 1.00 0.00 O ATOM 51 CB CYS A 3 -6.525 -4.181 0.205 1.00 0.00 C ATOM 52 SG CYS A 3 -7.504 -4.110 1.734 1.00 0.00 S ATOM 0 H CYS A 3 -8.192 -3.003 -1.485 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.930 -2.133 0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.997 -4.886 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.537 -4.578 0.441 1.00 0.00 H new ATOM 57 N PHE A 4 -4.303 -2.375 -1.618 1.00 0.00 N ATOM 58 CA PHE A 4 -3.349 -2.420 -2.686 1.00 0.00 C ATOM 59 C PHE A 4 -1.948 -2.487 -2.125 1.00 0.00 C ATOM 60 O PHE A 4 -1.745 -2.363 -0.912 1.00 0.00 O ATOM 61 CB PHE A 4 -3.526 -1.227 -3.658 1.00 0.00 C ATOM 62 CG PHE A 4 -3.376 0.159 -3.056 1.00 0.00 C ATOM 63 CD1 PHE A 4 -2.204 0.878 -3.228 1.00 0.00 C ATOM 64 CD2 PHE A 4 -4.414 0.747 -2.348 1.00 0.00 C ATOM 65 CE1 PHE A 4 -2.074 2.150 -2.707 1.00 0.00 C ATOM 66 CE2 PHE A 4 -4.283 2.013 -1.823 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.114 2.716 -2.003 1.00 0.00 C ATOM 0 H PHE A 4 -4.012 -1.813 -0.818 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.525 -3.324 -3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.799 -1.331 -4.463 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.515 -1.298 -4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.383 0.439 -3.776 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.337 0.204 -2.207 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.157 2.701 -2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.098 2.455 -1.269 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.012 3.710 -1.593 1.00 0.00 H new ATOM 77 N ARG A 5 -1.003 -2.725 -2.973 1.00 0.00 N ATOM 78 CA ARG A 5 0.356 -2.829 -2.557 1.00 0.00 C ATOM 79 C ARG A 5 0.992 -1.464 -2.572 1.00 0.00 C ATOM 80 O ARG A 5 0.918 -0.738 -3.569 1.00 0.00 O ATOM 81 CB ARG A 5 1.126 -3.757 -3.477 1.00 0.00 C ATOM 82 CG ARG A 5 2.496 -4.141 -2.947 1.00 0.00 C ATOM 83 CD ARG A 5 3.227 -5.036 -3.920 1.00 0.00 C ATOM 84 NE ARG A 5 3.611 -4.327 -5.143 1.00 0.00 N ATOM 85 CZ ARG A 5 3.805 -4.896 -6.333 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.380 -6.145 -6.559 1.00 0.00 N ATOM 87 NH2 ARG A 5 4.360 -4.193 -7.318 1.00 0.00 N ATOM 0 H ARG A 5 -1.151 -2.853 -3.974 1.00 0.00 H new ATOM 0 HA ARG A 5 0.382 -3.238 -1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.541 -4.663 -3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.243 -3.277 -4.448 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.084 -3.241 -2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.389 -4.651 -1.990 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.119 -5.439 -3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.593 -5.884 -4.178 1.00 0.00 H new ATOM 0 HE ARG A 5 3.740 -3.317 -5.079 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.906 -6.664 -5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.530 -6.578 -7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.635 -3.223 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.510 -4.624 -8.230 1.00 0.00 H new ATOM 101 N VAL A 6 1.570 -1.104 -1.483 1.00 0.00 N ATOM 102 CA VAL A 6 2.283 0.124 -1.394 1.00 0.00 C ATOM 103 C VAL A 6 3.739 -0.205 -1.278 1.00 0.00 C ATOM 104 O VAL A 6 4.140 -0.941 -0.370 1.00 0.00 O ATOM 105 CB VAL A 6 1.835 0.986 -0.181 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.638 2.283 -0.107 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.359 1.304 -0.279 1.00 0.00 C ATOM 0 H VAL A 6 1.563 -1.653 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 6 2.078 0.716 -2.286 1.00 0.00 H new ATOM 0 HB VAL A 6 2.019 0.411 0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.305 2.868 0.750 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.697 2.050 0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.485 2.858 -1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.059 1.908 0.577 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.166 1.857 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.213 0.376 -0.287 1.00 0.00 H new ATOM 117 N CYS A 7 4.507 0.270 -2.204 1.00 0.00 N ATOM 118 CA CYS A 7 5.913 0.068 -2.172 1.00 0.00 C ATOM 119 C CYS A 7 6.583 1.367 -1.858 1.00 0.00 C ATOM 120 O CYS A 7 6.417 2.374 -2.565 1.00 0.00 O ATOM 121 CB CYS A 7 6.434 -0.527 -3.482 1.00 0.00 C ATOM 122 SG CYS A 7 5.866 -2.226 -3.813 1.00 0.00 S ATOM 0 H CYS A 7 4.174 0.809 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 7 6.147 -0.657 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.124 0.114 -4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.524 -0.518 -3.463 1.00 0.00 H new ATOM 127 N TYR A 8 7.280 1.368 -0.788 1.00 0.00 N ATOM 128 CA TYR A 8 7.982 2.511 -0.335 1.00 0.00 C ATOM 129 C TYR A 8 9.429 2.142 -0.141 1.00 0.00 C ATOM 130 O TYR A 8 9.761 1.404 0.770 1.00 0.00 O ATOM 131 CB TYR A 8 7.349 3.022 0.969 1.00 0.00 C ATOM 132 CG TYR A 8 8.031 4.239 1.565 1.00 0.00 C ATOM 133 CD1 TYR A 8 7.778 5.515 1.076 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.926 4.110 2.612 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.404 6.620 1.617 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.549 5.204 3.157 1.00 0.00 C ATOM 137 CZ TYR A 8 9.288 6.453 2.658 1.00 0.00 C ATOM 138 OH TYR A 8 9.930 7.534 3.190 1.00 0.00 O ATOM 0 H TYR A 8 7.383 0.553 -0.184 1.00 0.00 H new ATOM 0 HA TYR A 8 7.923 3.315 -1.069 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.303 3.264 0.780 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.362 2.217 1.704 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.081 5.644 0.261 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.139 3.128 3.008 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.202 7.606 1.227 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.242 5.081 3.976 1.00 0.00 H new ATOM 0 HH TYR A 8 10.517 7.240 3.917 1.00 0.00 H new ATOM 148 N ARG A 9 10.269 2.589 -1.063 1.00 0.00 N ATOM 149 CA ARG A 9 11.727 2.363 -1.033 1.00 0.00 C ATOM 150 C ARG A 9 12.068 0.869 -1.167 1.00 0.00 C ATOM 151 O ARG A 9 13.164 0.432 -0.802 1.00 0.00 O ATOM 152 CB ARG A 9 12.339 2.924 0.253 1.00 0.00 C ATOM 153 CG ARG A 9 12.049 4.391 0.506 1.00 0.00 C ATOM 154 CD ARG A 9 12.796 4.861 1.721 1.00 0.00 C ATOM 155 NE ARG A 9 12.565 6.266 2.029 1.00 0.00 N ATOM 156 CZ ARG A 9 13.518 7.126 2.386 1.00 0.00 C ATOM 157 NH1 ARG A 9 14.797 6.753 2.399 1.00 0.00 N ATOM 158 NH2 ARG A 9 13.191 8.350 2.726 1.00 0.00 N ATOM 0 H ARG A 9 9.962 3.130 -1.872 1.00 0.00 H new ATOM 0 HA ARG A 9 12.154 2.889 -1.887 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.969 2.344 1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.419 2.782 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.341 4.983 -0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.978 4.539 0.647 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.501 4.255 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.863 4.700 1.568 1.00 0.00 H new ATOM 0 HE ARG A 9 11.609 6.615 1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.054 5.802 2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.520 7.418 2.674 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.213 8.638 2.716 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.915 9.014 3.000 1.00 0.00 H new ATOM 172 N GLY A 10 11.160 0.116 -1.746 1.00 0.00 N ATOM 173 CA GLY A 10 11.355 -1.306 -1.872 1.00 0.00 C ATOM 174 C GLY A 10 10.584 -2.079 -0.832 1.00 0.00 C ATOM 175 O GLY A 10 10.478 -3.304 -0.905 1.00 0.00 O ATOM 0 H GLY A 10 10.284 0.465 -2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.044 -1.627 -2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.417 -1.535 -1.780 1.00 0.00 H new ATOM 179 N ILE A 11 10.060 -1.371 0.136 1.00 0.00 N ATOM 180 CA ILE A 11 9.266 -1.962 1.187 1.00 0.00 C ATOM 181 C ILE A 11 7.833 -2.031 0.699 1.00 0.00 C ATOM 182 O ILE A 11 7.155 -1.005 0.597 1.00 0.00 O ATOM 183 CB ILE A 11 9.340 -1.104 2.475 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.805 -0.930 2.901 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.515 -1.735 3.604 1.00 0.00 C ATOM 186 CD1 ILE A 11 11.007 0.083 4.010 1.00 0.00 C ATOM 0 H ILE A 11 10.172 -0.361 0.219 1.00 0.00 H new ATOM 0 HA ILE A 11 9.643 -2.957 1.424 1.00 0.00 H new ATOM 0 HB ILE A 11 8.915 -0.122 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.195 -1.894 3.228 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.391 -0.626 2.034 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.584 -1.113 4.496 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.473 -1.811 3.294 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.901 -2.730 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.067 0.149 4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.649 1.059 3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.450 -0.229 4.893 1.00 0.00 H new ATOM 198 N CYS A 12 7.395 -3.200 0.360 1.00 0.00 N ATOM 199 CA CYS A 12 6.083 -3.374 -0.198 1.00 0.00 C ATOM 200 C CYS A 12 5.165 -4.083 0.771 1.00 0.00 C ATOM 201 O CYS A 12 5.413 -5.227 1.159 1.00 0.00 O ATOM 202 CB CYS A 12 6.158 -4.147 -1.505 1.00 0.00 C ATOM 203 SG CYS A 12 7.186 -3.366 -2.786 1.00 0.00 S ATOM 0 H CYS A 12 7.931 -4.062 0.460 1.00 0.00 H new ATOM 0 HA CYS A 12 5.672 -2.384 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.549 -5.144 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.148 -4.275 -1.895 1.00 0.00 H new ATOM 208 N TYR A 13 4.111 -3.428 1.149 1.00 0.00 N ATOM 209 CA TYR A 13 3.159 -3.985 2.070 1.00 0.00 C ATOM 210 C TYR A 13 1.751 -3.809 1.527 1.00 0.00 C ATOM 211 O TYR A 13 1.525 -2.975 0.634 1.00 0.00 O ATOM 212 CB TYR A 13 3.329 -3.364 3.477 1.00 0.00 C ATOM 213 CG TYR A 13 3.213 -1.848 3.548 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.065 -1.248 4.032 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.260 -1.022 3.141 1.00 0.00 C ATOM 216 CE1 TYR A 13 1.956 0.119 4.108 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.156 0.350 3.213 1.00 0.00 C ATOM 218 CZ TYR A 13 2.998 0.914 3.698 1.00 0.00 C ATOM 219 OH TYR A 13 2.882 2.275 3.777 1.00 0.00 O ATOM 0 H TYR A 13 3.882 -2.487 0.828 1.00 0.00 H new ATOM 0 HA TYR A 13 3.341 -5.054 2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.580 -3.799 4.139 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.305 -3.654 3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.240 -1.865 4.356 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.169 -1.466 2.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.051 0.568 4.490 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.975 0.977 2.892 1.00 0.00 H new ATOM 0 HH TYR A 13 3.706 2.693 3.449 1.00 0.00 H new ATOM 229 N ARG A 14 0.817 -4.589 2.027 1.00 0.00 N ATOM 230 CA ARG A 14 -0.541 -4.540 1.535 1.00 0.00 C ATOM 231 C ARG A 14 -1.332 -3.545 2.381 1.00 0.00 C ATOM 232 O ARG A 14 -1.827 -3.873 3.474 1.00 0.00 O ATOM 233 CB ARG A 14 -1.182 -5.939 1.593 1.00 0.00 C ATOM 234 CG ARG A 14 -2.423 -6.119 0.724 1.00 0.00 C ATOM 235 CD ARG A 14 -2.053 -6.064 -0.752 1.00 0.00 C ATOM 236 NE ARG A 14 -3.198 -6.284 -1.641 1.00 0.00 N ATOM 237 CZ ARG A 14 -3.180 -6.102 -2.967 1.00 0.00 C ATOM 238 NH1 ARG A 14 -2.035 -5.851 -3.590 1.00 0.00 N ATOM 239 NH2 ARG A 14 -4.296 -6.244 -3.669 1.00 0.00 N ATOM 0 H ARG A 14 0.974 -5.265 2.775 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.547 -4.215 0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.437 -6.676 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.447 -6.158 2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.898 -7.074 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.150 -5.340 0.952 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.610 -5.093 -0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.291 -6.816 -0.958 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.071 -6.598 -1.218 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.166 -5.796 -3.058 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.024 -5.713 -4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.166 -6.492 -3.198 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.284 -6.106 -4.679 1.00 0.00 H new ATOM 253 N LYS A 15 -1.417 -2.337 1.909 1.00 0.00 N ATOM 254 CA LYS A 15 -2.073 -1.294 2.640 1.00 0.00 C ATOM 255 C LYS A 15 -3.481 -1.099 2.116 1.00 0.00 C ATOM 256 O LYS A 15 -3.724 -1.126 0.903 1.00 0.00 O ATOM 257 CB LYS A 15 -1.266 0.011 2.571 1.00 0.00 C ATOM 258 CG LYS A 15 -1.830 1.147 3.414 1.00 0.00 C ATOM 259 CD LYS A 15 -0.950 2.391 3.363 1.00 0.00 C ATOM 260 CE LYS A 15 -1.526 3.498 4.232 1.00 0.00 C ATOM 261 NZ LYS A 15 -0.711 4.729 4.203 1.00 0.00 N ATOM 0 H LYS A 15 -1.035 -2.047 1.009 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.136 -1.585 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.244 -0.191 2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.214 0.337 1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.831 1.397 3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.929 0.816 4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.056 2.144 3.701 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.864 2.739 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.537 3.729 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.605 3.144 5.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.149 5.450 4.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.247 4.519 4.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.656 5.086 3.228 1.00 0.00 H new ATOM 275 N CYS A 16 -4.396 -0.939 3.012 1.00 0.00 N ATOM 276 CA CYS A 16 -5.763 -0.736 2.660 1.00 0.00 C ATOM 277 C CYS A 16 -6.159 0.685 2.959 1.00 0.00 C ATOM 278 O CYS A 16 -6.019 1.166 4.088 1.00 0.00 O ATOM 279 CB CYS A 16 -6.648 -1.728 3.400 1.00 0.00 C ATOM 280 SG CYS A 16 -6.178 -3.467 3.122 1.00 0.00 S ATOM 0 H CYS A 16 -4.216 -0.945 4.016 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.893 -0.908 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.606 -1.514 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.682 -1.585 3.087 1.00 0.00 H new ATOM 285 N ARG A 17 -6.606 1.363 1.949 1.00 0.00 N ATOM 286 CA ARG A 17 -6.996 2.730 2.054 1.00 0.00 C ATOM 287 C ARG A 17 -8.475 2.767 1.751 1.00 0.00 C ATOM 288 O ARG A 17 -8.888 2.371 0.660 1.00 0.00 O ATOM 289 CB ARG A 17 -6.189 3.574 1.036 1.00 0.00 C ATOM 290 CG ARG A 17 -6.128 5.085 1.313 1.00 0.00 C ATOM 291 CD ARG A 17 -7.473 5.790 1.195 1.00 0.00 C ATOM 292 NE ARG A 17 -8.024 5.767 -0.171 1.00 0.00 N ATOM 293 CZ ARG A 17 -9.005 6.577 -0.600 1.00 0.00 C ATOM 294 NH1 ARG A 17 -9.631 7.382 0.257 1.00 0.00 N ATOM 295 NH2 ARG A 17 -9.385 6.547 -1.873 1.00 0.00 N ATOM 0 H ARG A 17 -6.711 0.973 1.012 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.800 3.144 3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.170 3.189 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.620 3.423 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.732 5.245 2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.426 5.544 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.183 5.319 1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.362 6.825 1.518 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.636 5.094 -0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.365 7.384 1.242 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.376 7.996 -0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.931 5.908 -2.526 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.130 7.163 -2.197 1.00 0.00 H new ATOM 309 N GLY A 18 -9.263 3.187 2.711 1.00 0.00 N ATOM 310 CA GLY A 18 -10.697 3.213 2.540 1.00 0.00 C ATOM 311 C GLY A 18 -11.255 1.810 2.524 1.00 0.00 C ATOM 312 O GLY A 18 -11.362 1.164 3.570 1.00 0.00 O ATOM 0 H GLY A 18 -8.936 3.516 3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.155 3.783 3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.949 3.721 1.609 1.00 0.00 H new TER 316 GLY A 18