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+ 180:sc= -0.232 (180deg=-0.232) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.062) 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+ -169:sc= 0 (180deg=-0.132) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.666 0.408 2.082 1.00 0.00 N ATOM 2 CA LYS A 1 -11.928 -0.988 1.797 1.00 0.00 C ATOM 3 C LYS A 1 -11.121 -1.475 0.603 1.00 0.00 C ATOM 4 O LYS A 1 -11.210 -2.648 0.205 1.00 0.00 O ATOM 5 CB LYS A 1 -13.436 -1.241 1.611 1.00 0.00 C ATOM 6 CG LYS A 1 -14.112 -0.401 0.540 1.00 0.00 C ATOM 7 CD LYS A 1 -15.619 -0.600 0.578 1.00 0.00 C ATOM 8 CE LYS A 1 -16.336 0.265 -0.446 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.989 -0.112 -1.825 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.232 0.707 2.901 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.603 -1.571 2.659 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.583 -2.294 1.369 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.937 -1.059 2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.875 0.652 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.728 -0.676 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.851 -1.649 0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.990 -0.364 1.575 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.413 0.175 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.079 1.311 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.597 0.407 -2.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.993 0.125 -2.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.131 -1.134 -1.952 1.00 0.00 H new ATOM 23 N TRP A 2 -10.315 -0.604 0.041 1.00 0.00 N ATOM 24 CA TRP A 2 -9.515 -0.979 -1.094 1.00 0.00 C ATOM 25 C TRP A 2 -8.080 -1.143 -0.643 1.00 0.00 C ATOM 26 O TRP A 2 -7.471 -0.203 -0.133 1.00 0.00 O ATOM 27 CB TRP A 2 -9.585 0.087 -2.188 1.00 0.00 C ATOM 28 CG TRP A 2 -9.107 -0.398 -3.540 1.00 0.00 C ATOM 29 CD1 TRP A 2 -7.889 -0.925 -3.852 1.00 0.00 C ATOM 30 CD2 TRP A 2 -9.843 -0.366 -4.766 1.00 0.00 C ATOM 31 NE1 TRP A 2 -7.839 -1.251 -5.177 1.00 0.00 N ATOM 32 CE2 TRP A 2 -9.021 -0.910 -5.764 1.00 0.00 C ATOM 33 CE3 TRP A 2 -11.116 0.061 -5.111 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -9.436 -1.036 -7.084 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -11.531 -0.060 -6.421 1.00 0.00 C ATOM 36 CH2 TRP A 2 -10.692 -0.606 -7.394 1.00 0.00 C ATOM 0 H TRP A 2 -10.199 0.361 0.351 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.896 -1.914 -1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.614 0.435 -2.279 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.984 0.945 -1.886 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -7.079 -1.065 -3.151 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.045 -1.681 -5.651 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.773 0.482 -4.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.787 -1.459 -7.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -12.520 0.273 -6.698 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.045 -0.689 -8.411 1.00 0.00 H new ATOM 47 N CYS A 3 -7.552 -2.313 -0.808 1.00 0.00 N ATOM 48 CA CYS A 3 -6.187 -2.572 -0.461 1.00 0.00 C ATOM 49 C CYS A 3 -5.384 -2.777 -1.717 1.00 0.00 C ATOM 50 O CYS A 3 -5.772 -3.557 -2.590 1.00 0.00 O ATOM 51 CB CYS A 3 -6.068 -3.787 0.446 1.00 0.00 C ATOM 52 SG CYS A 3 -6.986 -3.667 2.024 1.00 0.00 S ATOM 0 H CYS A 3 -8.052 -3.117 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.798 -1.713 0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.422 -4.663 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.014 -3.954 0.668 1.00 0.00 H new ATOM 57 N PHE A 4 -4.311 -2.059 -1.824 1.00 0.00 N ATOM 58 CA PHE A 4 -3.435 -2.130 -2.957 1.00 0.00 C ATOM 59 C PHE A 4 -1.992 -2.184 -2.489 1.00 0.00 C ATOM 60 O PHE A 4 -1.694 -1.839 -1.344 1.00 0.00 O ATOM 61 CB PHE A 4 -3.702 -0.961 -3.939 1.00 0.00 C ATOM 62 CG PHE A 4 -3.682 0.428 -3.327 1.00 0.00 C ATOM 63 CD1 PHE A 4 -2.537 1.203 -3.357 1.00 0.00 C ATOM 64 CD2 PHE A 4 -4.823 0.960 -2.743 1.00 0.00 C ATOM 65 CE1 PHE A 4 -2.532 2.476 -2.816 1.00 0.00 C ATOM 66 CE2 PHE A 4 -4.820 2.225 -2.200 1.00 0.00 C ATOM 67 CZ PHE A 4 -3.675 2.986 -2.237 1.00 0.00 C ATOM 0 H PHE A 4 -4.011 -1.392 -1.113 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.635 -3.047 -3.512 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.956 -0.999 -4.733 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.674 -1.118 -4.407 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.637 0.810 -3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.728 0.372 -2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.632 3.071 -2.847 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.716 2.620 -1.745 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.671 3.980 -1.814 1.00 0.00 H new ATOM 77 N ARG A 5 -1.115 -2.634 -3.337 1.00 0.00 N ATOM 78 CA ARG A 5 0.272 -2.793 -2.977 1.00 0.00 C ATOM 79 C ARG A 5 1.042 -1.503 -3.207 1.00 0.00 C ATOM 80 O ARG A 5 1.064 -0.971 -4.328 1.00 0.00 O ATOM 81 CB ARG A 5 0.903 -3.907 -3.799 1.00 0.00 C ATOM 82 CG ARG A 5 2.353 -4.182 -3.448 1.00 0.00 C ATOM 83 CD ARG A 5 2.979 -5.132 -4.439 1.00 0.00 C ATOM 84 NE ARG A 5 2.300 -6.430 -4.491 1.00 0.00 N ATOM 85 CZ ARG A 5 2.435 -7.310 -5.491 1.00 0.00 C ATOM 86 NH1 ARG A 5 3.137 -6.985 -6.583 1.00 0.00 N ATOM 87 NH2 ARG A 5 1.839 -8.493 -5.417 1.00 0.00 N ATOM 0 H ARG A 5 -1.335 -2.902 -4.296 1.00 0.00 H new ATOM 0 HA ARG A 5 0.318 -3.048 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.326 -4.821 -3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.838 -3.648 -4.856 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.911 -3.246 -3.434 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.414 -4.605 -2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.962 -4.679 -5.430 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.026 -5.285 -4.177 1.00 0.00 H new ATOM 0 HE ARG A 5 1.685 -6.679 -3.716 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.571 -6.065 -6.655 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.238 -7.658 -7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.279 -8.731 -4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.941 -9.164 -6.178 1.00 0.00 H new ATOM 101 N VAL A 6 1.662 -1.011 -2.170 1.00 0.00 N ATOM 102 CA VAL A 6 2.497 0.170 -2.257 1.00 0.00 C ATOM 103 C VAL A 6 3.914 -0.223 -1.919 1.00 0.00 C ATOM 104 O VAL A 6 4.146 -0.896 -0.917 1.00 0.00 O ATOM 105 CB VAL A 6 2.031 1.290 -1.285 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.935 2.518 -1.378 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.609 1.681 -1.582 1.00 0.00 C ATOM 0 H VAL A 6 1.606 -1.414 -1.235 1.00 0.00 H new ATOM 0 HA VAL A 6 2.427 0.566 -3.270 1.00 0.00 H new ATOM 0 HB VAL A 6 2.093 0.896 -0.271 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.582 3.283 -0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.956 2.238 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.912 2.910 -2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.296 2.466 -0.894 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.539 2.047 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.040 0.813 -1.462 1.00 0.00 H new ATOM 117 N CYS A 7 4.835 0.144 -2.758 1.00 0.00 N ATOM 118 CA CYS A 7 6.222 -0.140 -2.531 1.00 0.00 C ATOM 119 C CYS A 7 6.959 1.131 -2.213 1.00 0.00 C ATOM 120 O CYS A 7 6.970 2.079 -3.001 1.00 0.00 O ATOM 121 CB CYS A 7 6.833 -0.848 -3.731 1.00 0.00 C ATOM 122 SG CYS A 7 6.070 -2.471 -4.094 1.00 0.00 S ATOM 0 H CYS A 7 4.646 0.651 -3.623 1.00 0.00 H new ATOM 0 HA CYS A 7 6.310 -0.811 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.737 -0.207 -4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.899 -0.989 -3.554 1.00 0.00 H new ATOM 127 N TYR A 8 7.530 1.156 -1.052 1.00 0.00 N ATOM 128 CA TYR A 8 8.236 2.286 -0.550 1.00 0.00 C ATOM 129 C TYR A 8 9.573 1.834 -0.005 1.00 0.00 C ATOM 130 O TYR A 8 9.625 1.124 0.987 1.00 0.00 O ATOM 131 CB TYR A 8 7.384 2.950 0.542 1.00 0.00 C ATOM 132 CG TYR A 8 7.997 4.156 1.217 1.00 0.00 C ATOM 133 CD1 TYR A 8 7.939 5.411 0.636 1.00 0.00 C ATOM 134 CD2 TYR A 8 8.602 4.039 2.455 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.466 6.511 1.273 1.00 0.00 C ATOM 136 CE2 TYR A 8 9.134 5.128 3.092 1.00 0.00 C ATOM 137 CZ TYR A 8 9.064 6.363 2.501 1.00 0.00 C ATOM 138 OH TYR A 8 9.586 7.452 3.148 1.00 0.00 O ATOM 0 H TYR A 8 7.516 0.365 -0.408 1.00 0.00 H new ATOM 0 HA TYR A 8 8.420 3.013 -1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.433 3.249 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.162 2.205 1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.473 5.529 -0.331 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.656 3.070 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.410 7.485 0.810 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.607 5.014 4.056 1.00 0.00 H new ATOM 0 HH TYR A 8 9.970 7.171 4.004 1.00 0.00 H new ATOM 148 N ARG A 9 10.643 2.192 -0.706 1.00 0.00 N ATOM 149 CA ARG A 9 12.034 1.891 -0.301 1.00 0.00 C ATOM 150 C ARG A 9 12.294 0.382 -0.258 1.00 0.00 C ATOM 151 O ARG A 9 13.140 -0.098 0.495 1.00 0.00 O ATOM 152 CB ARG A 9 12.354 2.535 1.065 1.00 0.00 C ATOM 153 CG ARG A 9 12.156 4.033 1.080 1.00 0.00 C ATOM 154 CD ARG A 9 12.574 4.660 2.395 1.00 0.00 C ATOM 155 NE ARG A 9 12.444 6.127 2.344 1.00 0.00 N ATOM 156 CZ ARG A 9 12.721 6.979 3.348 1.00 0.00 C ATOM 157 NH1 ARG A 9 13.039 6.526 4.552 1.00 0.00 N ATOM 158 NH2 ARG A 9 12.625 8.291 3.157 1.00 0.00 N ATOM 0 H ARG A 9 10.581 2.706 -1.585 1.00 0.00 H new ATOM 0 HA ARG A 9 12.696 2.320 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.721 2.084 1.829 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.386 2.309 1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.730 4.480 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.107 4.260 0.890 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.958 4.264 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.606 4.390 2.619 1.00 0.00 H new ATOM 0 HE ARG A 9 12.114 6.533 1.468 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.076 5.522 4.726 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.247 7.182 5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.341 8.654 2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.836 8.934 3.920 1.00 0.00 H new ATOM 172 N GLY A 10 11.569 -0.350 -1.078 1.00 0.00 N ATOM 173 CA GLY A 10 11.710 -1.789 -1.136 1.00 0.00 C ATOM 174 C GLY A 10 10.626 -2.474 -0.351 1.00 0.00 C ATOM 175 O GLY A 10 10.323 -3.661 -0.569 1.00 0.00 O ATOM 0 H GLY A 10 10.872 0.032 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.674 -2.119 -2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.685 -2.078 -0.743 1.00 0.00 H new ATOM 179 N ILE A 11 10.024 -1.721 0.536 1.00 0.00 N ATOM 180 CA ILE A 11 8.981 -2.193 1.403 1.00 0.00 C ATOM 181 C ILE A 11 7.666 -2.150 0.658 1.00 0.00 C ATOM 182 O ILE A 11 7.111 -1.081 0.426 1.00 0.00 O ATOM 183 CB ILE A 11 8.866 -1.281 2.652 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.212 -1.190 3.374 1.00 0.00 C ATOM 185 CG2 ILE A 11 7.770 -1.774 3.600 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.256 -0.108 4.425 1.00 0.00 C ATOM 0 H ILE A 11 10.254 -0.737 0.676 1.00 0.00 H new ATOM 0 HA ILE A 11 9.215 -3.210 1.716 1.00 0.00 H new ATOM 0 HB ILE A 11 8.587 -0.282 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.431 -2.150 3.842 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.998 -1.006 2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.714 -1.114 4.466 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.812 -1.773 3.080 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.003 -2.786 3.930 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.238 -0.099 4.897 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.069 0.859 3.959 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.493 -0.302 5.179 1.00 0.00 H new ATOM 198 N CYS A 12 7.211 -3.270 0.235 1.00 0.00 N ATOM 199 CA CYS A 12 5.934 -3.344 -0.402 1.00 0.00 C ATOM 200 C CYS A 12 4.932 -3.819 0.606 1.00 0.00 C ATOM 201 O CYS A 12 5.033 -4.940 1.107 1.00 0.00 O ATOM 202 CB CYS A 12 5.961 -4.260 -1.613 1.00 0.00 C ATOM 203 SG CYS A 12 7.129 -3.754 -2.930 1.00 0.00 S ATOM 0 H CYS A 12 7.703 -4.160 0.316 1.00 0.00 H new ATOM 0 HA CYS A 12 5.657 -2.355 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.219 -5.267 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.958 -4.310 -2.036 1.00 0.00 H new ATOM 208 N TYR A 13 3.991 -2.982 0.926 1.00 0.00 N ATOM 209 CA TYR A 13 3.023 -3.297 1.932 1.00 0.00 C ATOM 210 C TYR A 13 1.629 -3.247 1.365 1.00 0.00 C ATOM 211 O TYR A 13 1.422 -2.784 0.226 1.00 0.00 O ATOM 212 CB TYR A 13 3.164 -2.362 3.156 1.00 0.00 C ATOM 213 CG TYR A 13 3.028 -0.861 2.879 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.147 -0.080 2.611 1.00 0.00 C ATOM 215 CD2 TYR A 13 1.788 -0.225 2.922 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.035 1.281 2.398 1.00 0.00 C ATOM 217 CE2 TYR A 13 1.673 1.129 2.703 1.00 0.00 C ATOM 218 CZ TYR A 13 2.793 1.877 2.443 1.00 0.00 C ATOM 219 OH TYR A 13 2.671 3.233 2.244 1.00 0.00 O ATOM 0 H TYR A 13 3.873 -2.064 0.498 1.00 0.00 H new ATOM 0 HA TYR A 13 3.211 -4.315 2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.411 -2.644 3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.138 -2.539 3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.121 -0.545 2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.901 -0.805 3.131 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.915 1.874 2.198 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.703 1.602 2.736 1.00 0.00 H new ATOM 0 HH TYR A 13 1.727 3.489 2.308 1.00 0.00 H new ATOM 229 N ARG A 14 0.690 -3.719 2.136 1.00 0.00 N ATOM 230 CA ARG A 14 -0.684 -3.713 1.756 1.00 0.00 C ATOM 231 C ARG A 14 -1.320 -2.442 2.272 1.00 0.00 C ATOM 232 O ARG A 14 -1.623 -2.320 3.458 1.00 0.00 O ATOM 233 CB ARG A 14 -1.394 -4.945 2.322 1.00 0.00 C ATOM 234 CG ARG A 14 -2.889 -4.987 2.073 1.00 0.00 C ATOM 235 CD ARG A 14 -3.504 -6.220 2.698 1.00 0.00 C ATOM 236 NE ARG A 14 -4.971 -6.219 2.605 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.738 -7.309 2.412 1.00 0.00 C ATOM 238 NH1 ARG A 14 -5.185 -8.524 2.350 1.00 0.00 N ATOM 239 NH2 ARG A 14 -7.054 -7.185 2.315 1.00 0.00 N ATOM 0 H ARG A 14 0.865 -4.122 3.056 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.772 -3.748 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.943 -5.838 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.217 -4.987 3.397 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.356 -4.093 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.084 -4.982 1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.111 -7.109 2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.208 -6.280 3.745 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.446 -5.321 2.694 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.175 -8.630 2.449 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.772 -9.345 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.486 -6.264 2.387 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.635 -8.011 2.169 1.00 0.00 H new ATOM 253 N LYS A 15 -1.445 -1.489 1.413 1.00 0.00 N ATOM 254 CA LYS A 15 -2.062 -0.244 1.761 1.00 0.00 C ATOM 255 C LYS A 15 -3.548 -0.372 1.612 1.00 0.00 C ATOM 256 O LYS A 15 -4.054 -0.652 0.532 1.00 0.00 O ATOM 257 CB LYS A 15 -1.533 0.880 0.888 1.00 0.00 C ATOM 258 CG LYS A 15 -2.207 2.238 1.083 1.00 0.00 C ATOM 259 CD LYS A 15 -2.078 2.718 2.509 1.00 0.00 C ATOM 260 CE LYS A 15 -2.718 4.073 2.716 1.00 0.00 C ATOM 261 NZ LYS A 15 -2.053 5.137 1.942 1.00 0.00 N ATOM 0 H LYS A 15 -1.124 -1.546 0.447 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.822 -0.002 2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.466 0.993 1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.641 0.587 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.758 2.968 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.261 2.164 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.542 1.993 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.023 2.771 2.779 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.768 4.022 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.689 4.327 3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.402 6.065 2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.025 5.085 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.262 5.013 0.931 1.00 0.00 H new ATOM 275 N CYS A 16 -4.224 -0.180 2.678 1.00 0.00 N ATOM 276 CA CYS A 16 -5.653 -0.287 2.686 1.00 0.00 C ATOM 277 C CYS A 16 -6.290 1.057 2.905 1.00 0.00 C ATOM 278 O CYS A 16 -6.205 1.635 3.988 1.00 0.00 O ATOM 279 CB CYS A 16 -6.125 -1.306 3.727 1.00 0.00 C ATOM 280 SG CYS A 16 -5.605 -3.022 3.367 1.00 0.00 S ATOM 0 H CYS A 16 -3.812 0.057 3.581 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.969 -0.649 1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.740 -1.017 4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.213 -1.271 3.789 1.00 0.00 H new ATOM 285 N ARG A 17 -6.910 1.565 1.873 1.00 0.00 N ATOM 286 CA ARG A 17 -7.576 2.820 1.946 1.00 0.00 C ATOM 287 C ARG A 17 -9.051 2.521 1.992 1.00 0.00 C ATOM 288 O ARG A 17 -9.651 2.150 0.979 1.00 0.00 O ATOM 289 CB ARG A 17 -7.176 3.725 0.746 1.00 0.00 C ATOM 290 CG ARG A 17 -7.642 5.194 0.828 1.00 0.00 C ATOM 291 CD ARG A 17 -9.110 5.392 0.464 1.00 0.00 C ATOM 292 NE ARG A 17 -9.371 5.104 -0.958 1.00 0.00 N ATOM 293 CZ ARG A 17 -10.570 5.218 -1.561 1.00 0.00 C ATOM 294 NH1 ARG A 17 -11.639 5.595 -0.863 1.00 0.00 N ATOM 295 NH2 ARG A 17 -10.688 4.961 -2.867 1.00 0.00 N ATOM 0 H ARG A 17 -6.962 1.112 0.960 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.290 3.380 2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.090 3.713 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.580 3.286 -0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.475 5.563 1.840 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.027 5.799 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.728 4.743 1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.403 6.418 0.686 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.584 4.795 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.552 5.799 0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.545 5.680 -1.324 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.870 4.679 -3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.596 5.047 -3.324 1.00 0.00 H new ATOM 309 N GLY A 18 -9.598 2.590 3.184 1.00 0.00 N ATOM 310 CA GLY A 18 -10.987 2.285 3.398 1.00 0.00 C ATOM 311 C GLY A 18 -11.247 0.804 3.250 1.00 0.00 C ATOM 312 O GLY A 18 -11.034 0.026 4.191 1.00 0.00 O ATOM 0 H GLY A 18 -9.091 2.859 4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.285 2.612 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.598 2.838 2.685 1.00 0.00 H new TER 316 GLY A 18