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= -0.171 (180deg=-0.171) USER MOD Single : A 1 LYS NZ :NH3+ -161:sc= -0.0659 (180deg=-0.36) USER MOD Single : A 8 TYR OH : rot 150:sc= 0.812 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 -11.864 -0.079 2.080 1.00 0.00 N ATOM 2 CA LYS A 1 -11.884 -1.499 1.778 1.00 0.00 C ATOM 3 C LYS A 1 -10.987 -1.803 0.578 1.00 0.00 C ATOM 4 O LYS A 1 -10.721 -2.962 0.261 1.00 0.00 O ATOM 5 CB LYS A 1 -13.318 -1.978 1.513 1.00 0.00 C ATOM 6 CG LYS A 1 -14.057 -1.159 0.466 1.00 0.00 C ATOM 7 CD LYS A 1 -15.435 -1.718 0.184 1.00 0.00 C ATOM 8 CE LYS A 1 -16.230 -0.795 -0.725 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.520 0.500 -0.072 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.478 0.111 2.897 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.499 -2.038 2.643 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.289 -3.019 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.879 -1.948 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.146 -0.128 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.477 -1.140 -0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.343 -2.700 -0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.972 -1.859 1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.672 -0.622 -1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.166 -1.278 -1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.310 0.967 -0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.777 0.337 0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.677 1.108 -0.117 1.00 0.00 H new ATOM 23 N TRP A 2 -10.514 -0.758 -0.069 1.00 0.00 N ATOM 24 CA TRP A 2 -9.665 -0.894 -1.233 1.00 0.00 C ATOM 25 C TRP A 2 -8.249 -1.108 -0.752 1.00 0.00 C ATOM 26 O TRP A 2 -7.651 -0.214 -0.166 1.00 0.00 O ATOM 27 CB TRP A 2 -9.740 0.390 -2.089 1.00 0.00 C ATOM 28 CG TRP A 2 -8.997 0.353 -3.413 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.677 0.062 -3.626 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.534 0.682 -4.700 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.381 0.160 -4.959 1.00 0.00 N ATOM 32 CE2 TRP A 2 -8.496 0.544 -5.637 1.00 0.00 C ATOM 33 CE3 TRP A 2 -10.794 1.068 -5.150 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -8.681 0.779 -6.993 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.975 1.304 -6.498 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.923 1.158 -7.403 1.00 0.00 C ATOM 0 H TRP A 2 -10.707 0.208 0.197 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.990 -1.736 -1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.789 0.608 -2.290 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.349 1.219 -1.499 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.971 -0.206 -2.854 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.469 -0.025 -5.377 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.615 1.181 -4.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.870 0.665 -7.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.947 1.607 -6.858 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.098 1.350 -8.451 1.00 0.00 H new ATOM 47 N CYS A 3 -7.719 -2.254 -0.982 1.00 0.00 N ATOM 48 CA CYS A 3 -6.374 -2.528 -0.570 1.00 0.00 C ATOM 49 C CYS A 3 -5.479 -2.614 -1.772 1.00 0.00 C ATOM 50 O CYS A 3 -5.858 -3.174 -2.821 1.00 0.00 O ATOM 51 CB CYS A 3 -6.304 -3.780 0.281 1.00 0.00 C ATOM 52 SG CYS A 3 -7.245 -3.664 1.848 1.00 0.00 S ATOM 0 H CYS A 3 -8.190 -3.025 -1.454 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.023 -1.707 0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.683 -4.623 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.260 -3.994 0.510 1.00 0.00 H new ATOM 57 N PHE A 4 -4.333 -2.022 -1.651 1.00 0.00 N ATOM 58 CA PHE A 4 -3.390 -1.925 -2.714 1.00 0.00 C ATOM 59 C PHE A 4 -1.991 -1.994 -2.146 1.00 0.00 C ATOM 60 O PHE A 4 -1.773 -1.727 -0.962 1.00 0.00 O ATOM 61 CB PHE A 4 -3.623 -0.616 -3.524 1.00 0.00 C ATOM 62 CG PHE A 4 -3.575 0.669 -2.711 1.00 0.00 C ATOM 63 CD1 PHE A 4 -2.524 1.548 -2.843 1.00 0.00 C ATOM 64 CD2 PHE A 4 -4.590 0.986 -1.818 1.00 0.00 C ATOM 65 CE1 PHE A 4 -2.484 2.713 -2.104 1.00 0.00 C ATOM 66 CE2 PHE A 4 -4.551 2.138 -1.081 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.498 3.005 -1.222 1.00 0.00 C ATOM 0 H PHE A 4 -4.021 -1.582 -0.785 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.521 -2.759 -3.404 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.871 -0.557 -4.311 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.594 -0.680 -4.015 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.723 1.324 -3.532 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.425 0.311 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.655 3.396 -2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.349 2.364 -0.389 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.465 3.915 -0.642 1.00 0.00 H new ATOM 77 N ARG A 5 -1.066 -2.361 -2.957 1.00 0.00 N ATOM 78 CA ARG A 5 0.281 -2.514 -2.528 1.00 0.00 C ATOM 79 C ARG A 5 1.066 -1.255 -2.832 1.00 0.00 C ATOM 80 O ARG A 5 1.076 -0.771 -3.970 1.00 0.00 O ATOM 81 CB ARG A 5 0.900 -3.721 -3.212 1.00 0.00 C ATOM 82 CG ARG A 5 2.334 -3.997 -2.827 1.00 0.00 C ATOM 83 CD ARG A 5 2.877 -5.189 -3.587 1.00 0.00 C ATOM 84 NE ARG A 5 2.857 -4.975 -5.038 1.00 0.00 N ATOM 85 CZ ARG A 5 3.513 -5.719 -5.927 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.268 -6.742 -5.522 1.00 0.00 N ATOM 87 NH2 ARG A 5 3.401 -5.445 -7.221 1.00 0.00 N ATOM 0 H ARG A 5 -1.221 -2.566 -3.944 1.00 0.00 H new ATOM 0 HA ARG A 5 0.305 -2.677 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.300 -4.601 -2.980 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.849 -3.576 -4.291 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.946 -3.119 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.398 -4.184 -1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.899 -5.389 -3.265 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.287 -6.073 -3.343 1.00 0.00 H new ATOM 0 HE ARG A 5 2.299 -4.198 -5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.345 -6.957 -4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.768 -7.309 -6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.815 -4.669 -7.529 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.901 -6.011 -7.907 1.00 0.00 H new ATOM 101 N VAL A 6 1.682 -0.718 -1.820 1.00 0.00 N ATOM 102 CA VAL A 6 2.508 0.459 -1.947 1.00 0.00 C ATOM 103 C VAL A 6 3.934 0.042 -1.713 1.00 0.00 C ATOM 104 O VAL A 6 4.210 -0.667 -0.754 1.00 0.00 O ATOM 105 CB VAL A 6 2.139 1.542 -0.896 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.992 2.796 -1.072 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.671 1.892 -0.972 1.00 0.00 C ATOM 0 H VAL A 6 1.628 -1.085 -0.870 1.00 0.00 H new ATOM 0 HA VAL A 6 2.359 0.885 -2.939 1.00 0.00 H new ATOM 0 HB VAL A 6 2.344 1.125 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.711 3.536 -0.322 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.045 2.540 -0.952 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.831 3.209 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.439 2.652 -0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.439 2.276 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.074 1.001 -0.779 1.00 0.00 H new ATOM 117 N CYS A 7 4.817 0.450 -2.563 1.00 0.00 N ATOM 118 CA CYS A 7 6.198 0.114 -2.410 1.00 0.00 C ATOM 119 C CYS A 7 6.991 1.338 -2.016 1.00 0.00 C ATOM 120 O CYS A 7 6.842 2.425 -2.608 1.00 0.00 O ATOM 121 CB CYS A 7 6.753 -0.534 -3.680 1.00 0.00 C ATOM 122 SG CYS A 7 5.943 -2.115 -4.135 1.00 0.00 S ATOM 0 H CYS A 7 4.606 1.023 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 7 6.291 -0.621 -1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.647 0.167 -4.508 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.820 -0.711 -3.547 1.00 0.00 H new ATOM 127 N TYR A 8 7.757 1.192 -0.971 1.00 0.00 N ATOM 128 CA TYR A 8 8.587 2.236 -0.463 1.00 0.00 C ATOM 129 C TYR A 8 9.929 1.648 -0.056 1.00 0.00 C ATOM 130 O TYR A 8 10.008 0.892 0.898 1.00 0.00 O ATOM 131 CB TYR A 8 7.890 2.903 0.733 1.00 0.00 C ATOM 132 CG TYR A 8 8.648 4.051 1.364 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.702 5.297 0.753 1.00 0.00 C ATOM 134 CD2 TYR A 8 9.293 3.892 2.577 1.00 0.00 C ATOM 135 CE1 TYR A 8 9.377 6.347 1.334 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.970 4.932 3.164 1.00 0.00 C ATOM 137 CZ TYR A 8 10.009 6.160 2.538 1.00 0.00 C ATOM 138 OH TYR A 8 10.690 7.199 3.119 1.00 0.00 O ATOM 0 H TYR A 8 7.819 0.323 -0.441 1.00 0.00 H new ATOM 0 HA TYR A 8 8.756 2.994 -1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.916 3.267 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.709 2.146 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.206 5.445 -0.195 1.00 0.00 H new ATOM 0 HD2 TYR A 8 9.264 2.932 3.071 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.409 7.310 0.846 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.469 4.789 4.111 1.00 0.00 H new ATOM 0 HH TYR A 8 10.669 7.100 4.094 1.00 0.00 H new ATOM 148 N ARG A 9 10.956 1.937 -0.847 1.00 0.00 N ATOM 149 CA ARG A 9 12.353 1.509 -0.598 1.00 0.00 C ATOM 150 C ARG A 9 12.502 -0.008 -0.681 1.00 0.00 C ATOM 151 O ARG A 9 13.445 -0.590 -0.133 1.00 0.00 O ATOM 152 CB ARG A 9 12.872 2.006 0.761 1.00 0.00 C ATOM 153 CG ARG A 9 12.776 3.498 0.960 1.00 0.00 C ATOM 154 CD ARG A 9 13.474 3.915 2.231 1.00 0.00 C ATOM 155 NE ARG A 9 13.159 5.296 2.584 1.00 0.00 N ATOM 156 CZ ARG A 9 13.956 6.135 3.243 1.00 0.00 C ATOM 157 NH1 ARG A 9 15.229 5.839 3.457 1.00 0.00 N ATOM 158 NH2 ARG A 9 13.469 7.289 3.652 1.00 0.00 N ATOM 0 H ARG A 9 10.853 2.486 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 9 12.956 1.963 -1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.311 1.510 1.553 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.914 1.704 0.870 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.222 4.012 0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.729 3.797 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.177 3.253 3.045 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.552 3.806 2.109 1.00 0.00 H new ATOM 0 HE ARG A 9 12.246 5.650 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.612 4.958 3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.826 6.492 3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.496 7.528 3.462 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.065 7.944 4.158 1.00 0.00 H new ATOM 172 N GLY A 10 11.604 -0.637 -1.391 1.00 0.00 N ATOM 173 CA GLY A 10 11.623 -2.078 -1.514 1.00 0.00 C ATOM 174 C GLY A 10 10.621 -2.723 -0.595 1.00 0.00 C ATOM 175 O GLY A 10 10.336 -3.920 -0.696 1.00 0.00 O ATOM 0 H GLY A 10 10.847 -0.177 -1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.407 -2.359 -2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.621 -2.451 -1.285 1.00 0.00 H new ATOM 179 N ILE A 11 10.093 -1.937 0.305 1.00 0.00 N ATOM 180 CA ILE A 11 9.108 -2.396 1.241 1.00 0.00 C ATOM 181 C ILE A 11 7.751 -2.217 0.604 1.00 0.00 C ATOM 182 O ILE A 11 7.240 -1.097 0.521 1.00 0.00 O ATOM 183 CB ILE A 11 9.153 -1.563 2.547 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.580 -1.512 3.097 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.198 -2.151 3.592 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.773 -0.495 4.200 1.00 0.00 C ATOM 0 H ILE A 11 10.338 -0.952 0.408 1.00 0.00 H new ATOM 0 HA ILE A 11 9.304 -3.439 1.489 1.00 0.00 H new ATOM 0 HB ILE A 11 8.832 -0.546 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.850 -2.499 3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.266 -1.284 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.243 -1.554 4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.181 -2.142 3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.491 -3.177 3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.809 -0.518 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.536 0.500 3.823 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.113 -0.733 5.034 1.00 0.00 H new ATOM 198 N CYS A 12 7.220 -3.268 0.081 1.00 0.00 N ATOM 199 CA CYS A 12 5.906 -3.223 -0.491 1.00 0.00 C ATOM 200 C CYS A 12 4.914 -3.716 0.518 1.00 0.00 C ATOM 201 O CYS A 12 4.959 -4.876 0.926 1.00 0.00 O ATOM 202 CB CYS A 12 5.832 -4.043 -1.764 1.00 0.00 C ATOM 203 SG CYS A 12 6.982 -3.509 -3.075 1.00 0.00 S ATOM 0 H CYS A 12 7.675 -4.180 0.034 1.00 0.00 H new ATOM 0 HA CYS A 12 5.671 -2.192 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.036 -5.086 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.814 -3.999 -2.151 1.00 0.00 H new ATOM 208 N TYR A 13 4.036 -2.858 0.931 1.00 0.00 N ATOM 209 CA TYR A 13 3.109 -3.186 1.953 1.00 0.00 C ATOM 210 C TYR A 13 1.707 -3.028 1.457 1.00 0.00 C ATOM 211 O TYR A 13 1.460 -2.340 0.453 1.00 0.00 O ATOM 212 CB TYR A 13 3.362 -2.354 3.227 1.00 0.00 C ATOM 213 CG TYR A 13 3.372 -0.840 3.040 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.554 -0.164 2.759 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.210 -0.091 3.173 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.577 1.207 2.618 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.225 1.281 3.026 1.00 0.00 C ATOM 218 CZ TYR A 13 3.409 1.923 2.751 1.00 0.00 C ATOM 219 OH TYR A 13 3.426 3.285 2.621 1.00 0.00 O ATOM 0 H TYR A 13 3.946 -1.910 0.565 1.00 0.00 H new ATOM 0 HA TYR A 13 3.252 -4.232 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.596 -2.606 3.961 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.320 -2.655 3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.471 -0.723 2.649 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.279 -0.591 3.395 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.505 1.716 2.405 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.311 1.848 3.127 1.00 0.00 H new ATOM 0 HH TYR A 13 2.519 3.637 2.742 1.00 0.00 H new ATOM 229 N ARG A 14 0.809 -3.650 2.144 1.00 0.00 N ATOM 230 CA ARG A 14 -0.565 -3.631 1.797 1.00 0.00 C ATOM 231 C ARG A 14 -1.228 -2.485 2.515 1.00 0.00 C ATOM 232 O ARG A 14 -1.481 -2.544 3.721 1.00 0.00 O ATOM 233 CB ARG A 14 -1.195 -4.957 2.185 1.00 0.00 C ATOM 234 CG ARG A 14 -2.656 -5.106 1.855 1.00 0.00 C ATOM 235 CD ARG A 14 -3.147 -6.449 2.342 1.00 0.00 C ATOM 236 NE ARG A 14 -4.559 -6.676 2.043 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.455 -7.165 2.918 1.00 0.00 C ATOM 238 NH1 ARG A 14 -5.086 -7.461 4.167 1.00 0.00 N ATOM 239 NH2 ARG A 14 -6.714 -7.360 2.542 1.00 0.00 N ATOM 0 H ARG A 14 1.018 -4.196 2.980 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.691 -3.493 0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.646 -5.758 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.067 -5.099 3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.229 -4.306 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.808 -5.020 0.779 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.551 -7.237 1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.992 -6.519 3.419 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.888 -6.448 1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.120 -7.316 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.770 -7.832 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.002 -7.139 1.589 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.393 -7.731 3.207 1.00 0.00 H new ATOM 253 N LYS A 15 -1.409 -1.425 1.811 1.00 0.00 N ATOM 254 CA LYS A 15 -2.071 -0.273 2.339 1.00 0.00 C ATOM 255 C LYS A 15 -3.528 -0.338 1.921 1.00 0.00 C ATOM 256 O LYS A 15 -3.843 -0.732 0.802 1.00 0.00 O ATOM 257 CB LYS A 15 -1.410 1.003 1.812 1.00 0.00 C ATOM 258 CG LYS A 15 -1.935 2.284 2.436 1.00 0.00 C ATOM 259 CD LYS A 15 -1.210 3.506 1.900 1.00 0.00 C ATOM 260 CE LYS A 15 -1.698 4.762 2.588 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.046 5.989 2.079 1.00 0.00 N ATOM 0 H LYS A 15 -1.101 -1.326 0.844 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.999 -0.257 3.426 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.336 0.941 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.554 1.053 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.002 2.376 2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.818 2.237 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.137 3.395 2.054 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.371 3.588 0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.776 4.848 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.515 4.677 3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.419 6.817 2.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.019 5.925 2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.241 6.089 1.062 1.00 0.00 H new ATOM 275 N CYS A 16 -4.402 -0.004 2.801 1.00 0.00 N ATOM 276 CA CYS A 16 -5.798 -0.054 2.502 1.00 0.00 C ATOM 277 C CYS A 16 -6.433 1.315 2.639 1.00 0.00 C ATOM 278 O CYS A 16 -6.206 2.037 3.613 1.00 0.00 O ATOM 279 CB CYS A 16 -6.522 -1.096 3.373 1.00 0.00 C ATOM 280 SG CYS A 16 -5.931 -2.824 3.160 1.00 0.00 S ATOM 0 H CYS A 16 -4.178 0.311 3.745 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.903 -0.368 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.409 -0.815 4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.588 -1.061 3.146 1.00 0.00 H new ATOM 285 N ARG A 17 -7.177 1.679 1.643 1.00 0.00 N ATOM 286 CA ARG A 17 -7.918 2.900 1.612 1.00 0.00 C ATOM 287 C ARG A 17 -9.371 2.497 1.723 1.00 0.00 C ATOM 288 O ARG A 17 -10.014 2.152 0.723 1.00 0.00 O ATOM 289 CB ARG A 17 -7.655 3.635 0.291 1.00 0.00 C ATOM 290 CG ARG A 17 -8.265 5.012 0.181 1.00 0.00 C ATOM 291 CD ARG A 17 -7.667 5.969 1.194 1.00 0.00 C ATOM 292 NE ARG A 17 -8.146 7.332 0.987 1.00 0.00 N ATOM 293 CZ ARG A 17 -7.824 8.388 1.733 1.00 0.00 C ATOM 294 NH1 ARG A 17 -7.093 8.241 2.829 1.00 0.00 N ATOM 295 NH2 ARG A 17 -8.251 9.591 1.382 1.00 0.00 N ATOM 0 H ARG A 17 -7.289 1.115 0.800 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.633 3.576 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.577 3.722 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.034 3.022 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.108 5.401 -0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.342 4.947 0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.923 5.641 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.580 5.948 1.118 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.781 7.490 0.205 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.772 7.314 3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.851 9.055 3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.823 9.705 0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.008 10.404 1.949 1.00 0.00 H new ATOM 309 N GLY A 18 -9.853 2.444 2.932 1.00 0.00 N ATOM 310 CA GLY A 18 -11.163 1.923 3.183 1.00 0.00 C ATOM 311 C GLY A 18 -11.131 0.420 3.038 1.00 0.00 C ATOM 312 O GLY A 18 -10.390 -0.269 3.764 1.00 0.00 O ATOM 0 H GLY A 18 -9.353 2.758 3.764 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.492 2.198 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.880 2.353 2.484 1.00 0.00 H new TER 316 GLY A 18