USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 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+ 180:sc= -0.1 (180deg=-0.1) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 151:sc= 0.487 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -172:sc=-0.00101 (180deg=-0.0701) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.886 0.789 1.798 1.00 0.00 N ATOM 2 CA LYS A 1 -12.313 -0.520 1.332 1.00 0.00 C ATOM 3 C LYS A 1 -11.452 -0.991 0.153 1.00 0.00 C ATOM 4 O LYS A 1 -11.753 -1.994 -0.497 1.00 0.00 O ATOM 5 CB LYS A 1 -13.803 -0.483 0.944 1.00 0.00 C ATOM 6 CG LYS A 1 -14.147 0.530 -0.150 1.00 0.00 C ATOM 7 CD LYS A 1 -15.637 0.539 -0.482 1.00 0.00 C ATOM 8 CE LYS A 1 -16.487 1.006 0.691 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.926 1.006 0.357 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.484 1.086 2.596 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.183 -1.236 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.104 -1.476 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.392 -0.254 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.842 1.526 0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.578 0.297 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.812 1.191 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.947 -0.463 -0.777 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.312 0.356 1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.182 2.010 0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.473 1.330 1.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.096 1.645 -0.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.223 0.043 0.101 1.00 0.00 H new ATOM 23 N TRP A 2 -10.381 -0.275 -0.100 1.00 0.00 N ATOM 24 CA TRP A 2 -9.488 -0.578 -1.184 1.00 0.00 C ATOM 25 C TRP A 2 -8.113 -0.935 -0.649 1.00 0.00 C ATOM 26 O TRP A 2 -7.420 -0.091 -0.106 1.00 0.00 O ATOM 27 CB TRP A 2 -9.410 0.631 -2.125 1.00 0.00 C ATOM 28 CG TRP A 2 -8.450 0.491 -3.274 1.00 0.00 C ATOM 29 CD1 TRP A 2 -8.150 -0.641 -3.967 1.00 0.00 C ATOM 30 CD2 TRP A 2 -7.702 1.545 -3.881 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.233 -0.362 -4.955 1.00 0.00 N ATOM 32 CE2 TRP A 2 -6.944 0.979 -4.923 1.00 0.00 C ATOM 33 CE3 TRP A 2 -7.592 2.914 -3.637 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -6.095 1.738 -5.719 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -6.751 3.663 -4.429 1.00 0.00 C ATOM 36 CH2 TRP A 2 -6.013 3.074 -5.457 1.00 0.00 C ATOM 0 H TRP A 2 -10.106 0.540 0.448 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.865 -1.437 -1.739 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.405 0.823 -2.526 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.127 1.507 -1.541 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.570 -1.616 -3.770 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.834 -1.040 -5.604 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.156 3.378 -2.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.522 1.287 -6.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.661 4.725 -4.252 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.362 3.691 -6.059 1.00 0.00 H new ATOM 47 N CYS A 3 -7.737 -2.166 -0.792 1.00 0.00 N ATOM 48 CA CYS A 3 -6.438 -2.614 -0.362 1.00 0.00 C ATOM 49 C CYS A 3 -5.589 -2.901 -1.573 1.00 0.00 C ATOM 50 O CYS A 3 -6.007 -3.629 -2.475 1.00 0.00 O ATOM 51 CB CYS A 3 -6.547 -3.859 0.522 1.00 0.00 C ATOM 52 SG CYS A 3 -7.464 -3.618 2.092 1.00 0.00 S ATOM 0 H CYS A 3 -8.317 -2.894 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.973 -1.828 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.035 -4.649 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.542 -4.209 0.756 1.00 0.00 H new ATOM 57 N PHE A 4 -4.433 -2.305 -1.613 1.00 0.00 N ATOM 58 CA PHE A 4 -3.525 -2.449 -2.718 1.00 0.00 C ATOM 59 C PHE A 4 -2.110 -2.474 -2.182 1.00 0.00 C ATOM 60 O PHE A 4 -1.885 -2.156 -1.015 1.00 0.00 O ATOM 61 CB PHE A 4 -3.729 -1.305 -3.747 1.00 0.00 C ATOM 62 CG PHE A 4 -3.481 0.095 -3.222 1.00 0.00 C ATOM 63 CD1 PHE A 4 -2.349 0.794 -3.599 1.00 0.00 C ATOM 64 CD2 PHE A 4 -4.382 0.708 -2.359 1.00 0.00 C ATOM 65 CE1 PHE A 4 -2.119 2.069 -3.127 1.00 0.00 C ATOM 66 CE2 PHE A 4 -4.154 1.979 -1.884 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.019 2.660 -2.269 1.00 0.00 C ATOM 0 H PHE A 4 -4.088 -1.697 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.721 -3.384 -3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.066 -1.479 -4.595 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.750 -1.357 -4.125 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.637 0.336 -4.270 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.274 0.179 -2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.232 2.605 -3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.862 2.441 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.836 3.657 -1.897 1.00 0.00 H new ATOM 77 N ARG A 5 -1.173 -2.862 -2.987 1.00 0.00 N ATOM 78 CA ARG A 5 0.183 -2.941 -2.538 1.00 0.00 C ATOM 79 C ARG A 5 0.919 -1.653 -2.846 1.00 0.00 C ATOM 80 O ARG A 5 0.811 -1.109 -3.956 1.00 0.00 O ATOM 81 CB ARG A 5 0.905 -4.117 -3.180 1.00 0.00 C ATOM 82 CG ARG A 5 2.269 -4.385 -2.571 1.00 0.00 C ATOM 83 CD ARG A 5 2.997 -5.479 -3.303 1.00 0.00 C ATOM 84 NE ARG A 5 3.410 -5.075 -4.650 1.00 0.00 N ATOM 85 CZ ARG A 5 4.015 -5.887 -5.527 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.176 -7.182 -5.242 1.00 0.00 N ATOM 87 NH2 ARG A 5 4.438 -5.412 -6.691 1.00 0.00 N ATOM 0 H ARG A 5 -1.321 -3.130 -3.960 1.00 0.00 H new ATOM 0 HA ARG A 5 0.169 -3.093 -1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.289 -5.011 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.022 -3.925 -4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.864 -3.472 -2.594 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.152 -4.663 -1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.876 -5.773 -2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.354 -6.356 -3.372 1.00 0.00 H new ATOM 0 HE ARG A 5 3.225 -4.114 -4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.838 -7.555 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.637 -7.798 -5.912 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.303 -4.427 -6.919 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.898 -6.032 -7.358 1.00 0.00 H new ATOM 101 N VAL A 6 1.637 -1.169 -1.875 1.00 0.00 N ATOM 102 CA VAL A 6 2.453 -0.003 -2.017 1.00 0.00 C ATOM 103 C VAL A 6 3.880 -0.412 -1.733 1.00 0.00 C ATOM 104 O VAL A 6 4.125 -1.149 -0.781 1.00 0.00 O ATOM 105 CB VAL A 6 2.053 1.113 -1.007 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.899 2.367 -1.204 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.586 1.452 -1.121 1.00 0.00 C ATOM 0 H VAL A 6 1.671 -1.584 -0.944 1.00 0.00 H new ATOM 0 HA VAL A 6 2.327 0.394 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 6 2.241 0.726 -0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.596 3.127 -0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.951 2.124 -1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.756 2.747 -2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.336 2.234 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.371 1.803 -2.130 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.010 0.564 -0.911 1.00 0.00 H new ATOM 117 N CYS A 7 4.791 0.003 -2.553 1.00 0.00 N ATOM 118 CA CYS A 7 6.175 -0.241 -2.299 1.00 0.00 C ATOM 119 C CYS A 7 6.824 1.064 -1.937 1.00 0.00 C ATOM 120 O CYS A 7 6.793 2.027 -2.709 1.00 0.00 O ATOM 121 CB CYS A 7 6.871 -0.898 -3.499 1.00 0.00 C ATOM 122 SG CYS A 7 6.219 -2.554 -3.945 1.00 0.00 S ATOM 0 H CYS A 7 4.599 0.518 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 7 6.271 -0.945 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.776 -0.240 -4.363 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.935 -0.987 -3.281 1.00 0.00 H new ATOM 127 N TYR A 8 7.354 1.111 -0.755 1.00 0.00 N ATOM 128 CA TYR A 8 7.984 2.284 -0.232 1.00 0.00 C ATOM 129 C TYR A 8 9.418 1.961 0.100 1.00 0.00 C ATOM 130 O TYR A 8 9.680 1.158 0.981 1.00 0.00 O ATOM 131 CB TYR A 8 7.226 2.757 1.015 1.00 0.00 C ATOM 132 CG TYR A 8 7.786 3.994 1.665 1.00 0.00 C ATOM 133 CD1 TYR A 8 7.613 5.238 1.087 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.483 3.918 2.861 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.116 6.371 1.676 1.00 0.00 C ATOM 136 CE2 TYR A 8 8.991 5.045 3.460 1.00 0.00 C ATOM 137 CZ TYR A 8 8.802 6.274 2.860 1.00 0.00 C ATOM 138 OH TYR A 8 9.313 7.405 3.438 1.00 0.00 O ATOM 0 H TYR A 8 7.361 0.319 -0.113 1.00 0.00 H new ATOM 0 HA TYR A 8 7.965 3.086 -0.970 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.188 2.946 0.742 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.221 1.950 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.072 5.320 0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.629 2.956 3.330 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.972 7.334 1.210 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.533 4.970 4.391 1.00 0.00 H new ATOM 0 HH TYR A 8 9.341 7.291 4.411 1.00 0.00 H new ATOM 148 N ARG A 9 10.336 2.544 -0.652 1.00 0.00 N ATOM 149 CA ARG A 9 11.791 2.344 -0.479 1.00 0.00 C ATOM 150 C ARG A 9 12.168 0.866 -0.645 1.00 0.00 C ATOM 151 O ARG A 9 13.151 0.394 -0.066 1.00 0.00 O ATOM 152 CB ARG A 9 12.278 2.846 0.897 1.00 0.00 C ATOM 153 CG ARG A 9 11.938 4.285 1.207 1.00 0.00 C ATOM 154 CD ARG A 9 12.599 4.735 2.496 1.00 0.00 C ATOM 155 NE ARG A 9 12.110 6.046 2.924 1.00 0.00 N ATOM 156 CZ ARG A 9 12.709 6.850 3.806 1.00 0.00 C ATOM 157 NH1 ARG A 9 13.952 6.610 4.215 1.00 0.00 N ATOM 158 NH2 ARG A 9 12.063 7.917 4.255 1.00 0.00 N ATOM 0 H ARG A 9 10.103 3.181 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 9 12.283 2.930 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.848 2.211 1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.360 2.724 0.950 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.262 4.924 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.857 4.397 1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.407 4.001 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.679 4.777 2.356 1.00 0.00 H new ATOM 0 HE ARG A 9 11.236 6.374 2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.461 5.803 3.854 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.396 7.233 4.889 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.118 8.117 3.927 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.511 8.538 4.929 1.00 0.00 H new ATOM 172 N GLY A 10 11.396 0.146 -1.442 1.00 0.00 N ATOM 173 CA GLY A 10 11.644 -1.268 -1.646 1.00 0.00 C ATOM 174 C GLY A 10 10.779 -2.138 -0.751 1.00 0.00 C ATOM 175 O GLY A 10 10.643 -3.343 -0.985 1.00 0.00 O ATOM 0 H GLY A 10 10.596 0.517 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.454 -1.521 -2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.695 -1.482 -1.452 1.00 0.00 H new ATOM 179 N ILE A 11 10.180 -1.525 0.249 1.00 0.00 N ATOM 180 CA ILE A 11 9.343 -2.218 1.211 1.00 0.00 C ATOM 181 C ILE A 11 7.924 -2.253 0.672 1.00 0.00 C ATOM 182 O ILE A 11 7.246 -1.227 0.625 1.00 0.00 O ATOM 183 CB ILE A 11 9.333 -1.466 2.568 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.767 -1.186 3.033 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.578 -2.278 3.625 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.860 -0.191 4.176 1.00 0.00 C ATOM 0 H ILE A 11 10.260 -0.523 0.420 1.00 0.00 H new ATOM 0 HA ILE A 11 9.733 -3.224 1.364 1.00 0.00 H new ATOM 0 HB ILE A 11 8.820 -0.514 2.432 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.228 -2.124 3.343 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.345 -0.810 2.189 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.581 -1.736 4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.550 -2.433 3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.066 -3.244 3.759 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.906 -0.046 4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.430 0.761 3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.311 -0.573 5.037 1.00 0.00 H new ATOM 198 N CYS A 12 7.504 -3.386 0.223 1.00 0.00 N ATOM 199 CA CYS A 12 6.173 -3.524 -0.322 1.00 0.00 C ATOM 200 C CYS A 12 5.218 -4.039 0.729 1.00 0.00 C ATOM 201 O CYS A 12 5.499 -5.029 1.400 1.00 0.00 O ATOM 202 CB CYS A 12 6.190 -4.424 -1.543 1.00 0.00 C ATOM 203 SG CYS A 12 7.327 -3.856 -2.855 1.00 0.00 S ATOM 0 H CYS A 12 8.058 -4.243 0.217 1.00 0.00 H new ATOM 0 HA CYS A 12 5.821 -2.541 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.475 -5.431 -1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.181 -4.488 -1.951 1.00 0.00 H new ATOM 208 N TYR A 13 4.113 -3.359 0.893 1.00 0.00 N ATOM 209 CA TYR A 13 3.142 -3.708 1.892 1.00 0.00 C ATOM 210 C TYR A 13 1.746 -3.469 1.357 1.00 0.00 C ATOM 211 O TYR A 13 1.558 -2.663 0.442 1.00 0.00 O ATOM 212 CB TYR A 13 3.391 -2.893 3.181 1.00 0.00 C ATOM 213 CG TYR A 13 3.391 -1.378 3.001 1.00 0.00 C ATOM 214 CD1 TYR A 13 2.265 -0.614 3.287 1.00 0.00 C ATOM 215 CD2 TYR A 13 4.528 -0.714 2.561 1.00 0.00 C ATOM 216 CE1 TYR A 13 2.280 0.755 3.138 1.00 0.00 C ATOM 217 CE2 TYR A 13 4.542 0.649 2.408 1.00 0.00 C ATOM 218 CZ TYR A 13 3.421 1.378 2.699 1.00 0.00 C ATOM 219 OH TYR A 13 3.443 2.736 2.554 1.00 0.00 O ATOM 0 H TYR A 13 3.862 -2.544 0.334 1.00 0.00 H new ATOM 0 HA TYR A 13 3.239 -4.766 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.626 -3.156 3.912 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.351 -3.193 3.602 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.365 -1.102 3.631 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.419 -1.282 2.335 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.398 1.335 3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.435 1.146 2.059 1.00 0.00 H new ATOM 0 HH TYR A 13 4.326 3.017 2.236 1.00 0.00 H new ATOM 229 N ARG A 14 0.779 -4.170 1.898 1.00 0.00 N ATOM 230 CA ARG A 14 -0.594 -4.009 1.476 1.00 0.00 C ATOM 231 C ARG A 14 -1.232 -2.871 2.261 1.00 0.00 C ATOM 232 O ARG A 14 -1.579 -3.028 3.451 1.00 0.00 O ATOM 233 CB ARG A 14 -1.397 -5.287 1.706 1.00 0.00 C ATOM 234 CG ARG A 14 -2.815 -5.237 1.137 1.00 0.00 C ATOM 235 CD ARG A 14 -3.696 -6.325 1.733 1.00 0.00 C ATOM 236 NE ARG A 14 -3.141 -7.671 1.575 1.00 0.00 N ATOM 237 CZ ARG A 14 -2.855 -8.501 2.594 1.00 0.00 C ATOM 238 NH1 ARG A 14 -3.004 -8.097 3.852 1.00 0.00 N ATOM 239 NH2 ARG A 14 -2.405 -9.719 2.349 1.00 0.00 N ATOM 0 H ARG A 14 0.917 -4.861 2.635 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.600 -3.785 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.865 -6.125 1.256 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.452 -5.482 2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.255 -4.260 1.339 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.777 -5.351 0.054 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.844 -6.123 2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.678 -6.287 1.261 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.959 -8.002 0.627 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.337 -7.153 4.048 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.785 -8.731 4.621 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.274 -10.030 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.188 -10.348 3.122 1.00 0.00 H new ATOM 253 N LYS A 15 -1.345 -1.746 1.642 1.00 0.00 N ATOM 254 CA LYS A 15 -1.956 -0.605 2.251 1.00 0.00 C ATOM 255 C LYS A 15 -3.432 -0.583 1.893 1.00 0.00 C ATOM 256 O LYS A 15 -3.814 -0.836 0.751 1.00 0.00 O ATOM 257 CB LYS A 15 -1.258 0.689 1.800 1.00 0.00 C ATOM 258 CG LYS A 15 -1.868 1.986 2.341 1.00 0.00 C ATOM 259 CD LYS A 15 -1.828 2.043 3.864 1.00 0.00 C ATOM 260 CE LYS A 15 -2.500 3.304 4.394 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.804 4.538 3.974 1.00 0.00 N ATOM 0 H LYS A 15 -1.014 -1.586 0.690 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.853 -0.671 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.213 0.644 2.106 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.270 0.728 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.327 2.839 1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.900 2.070 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.325 1.164 4.275 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.793 2.011 4.203 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.532 3.336 4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.534 3.263 5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.217 5.355 4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.794 4.465 4.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.911 4.664 2.947 1.00 0.00 H new ATOM 275 N CYS A 16 -4.248 -0.333 2.862 1.00 0.00 N ATOM 276 CA CYS A 16 -5.655 -0.250 2.638 1.00 0.00 C ATOM 277 C CYS A 16 -6.110 1.173 2.785 1.00 0.00 C ATOM 278 O CYS A 16 -5.815 1.828 3.780 1.00 0.00 O ATOM 279 CB CYS A 16 -6.429 -1.173 3.592 1.00 0.00 C ATOM 280 SG CYS A 16 -6.050 -2.956 3.399 1.00 0.00 S ATOM 0 H CYS A 16 -3.961 -0.181 3.829 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.863 -0.585 1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.212 -0.878 4.619 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.497 -1.023 3.436 1.00 0.00 H new ATOM 285 N ARG A 17 -6.764 1.663 1.773 1.00 0.00 N ATOM 286 CA ARG A 17 -7.346 2.959 1.791 1.00 0.00 C ATOM 287 C ARG A 17 -8.840 2.736 1.823 1.00 0.00 C ATOM 288 O ARG A 17 -9.482 2.555 0.774 1.00 0.00 O ATOM 289 CB ARG A 17 -6.931 3.770 0.541 1.00 0.00 C ATOM 290 CG ARG A 17 -7.445 5.210 0.507 1.00 0.00 C ATOM 291 CD ARG A 17 -6.860 6.037 1.640 1.00 0.00 C ATOM 292 NE ARG A 17 -7.383 7.410 1.661 1.00 0.00 N ATOM 293 CZ ARG A 17 -7.229 8.272 2.675 1.00 0.00 C ATOM 294 NH1 ARG A 17 -6.516 7.928 3.732 1.00 0.00 N ATOM 295 NH2 ARG A 17 -7.771 9.477 2.614 1.00 0.00 N ATOM 0 H ARG A 17 -6.907 1.158 0.898 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.011 3.536 2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.843 3.787 0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.291 3.250 -0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.188 5.667 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.533 5.211 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.081 5.553 2.591 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.775 6.066 1.542 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.902 7.730 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.082 7.006 3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.399 8.584 4.504 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.309 9.753 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.651 10.130 3.388 1.00 0.00 H new ATOM 309 N GLY A 18 -9.365 2.638 3.015 1.00 0.00 N ATOM 310 CA GLY A 18 -10.754 2.359 3.200 1.00 0.00 C ATOM 311 C GLY A 18 -11.076 0.938 2.813 1.00 0.00 C ATOM 312 O GLY A 18 -10.531 -0.008 3.379 1.00 0.00 O ATOM 0 H GLY A 18 -8.838 2.750 3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.027 2.527 4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.350 3.047 2.600 1.00 0.00 H new TER 316 GLY A 18