USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 142:sc= -1.47 (180deg=-2.54!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.715 -0.291 1.685 1.00 0.00 N ATOM 2 CA LYS A 1 -9.885 -1.199 1.560 1.00 0.00 C ATOM 3 C LYS A 1 -10.156 -1.934 2.863 1.00 0.00 C ATOM 4 O LYS A 1 -11.190 -1.736 3.503 1.00 0.00 O ATOM 5 CB LYS A 1 -9.608 -2.199 0.435 1.00 0.00 C ATOM 6 CG LYS A 1 -10.856 -2.635 -0.314 1.00 0.00 C ATOM 7 CD LYS A 1 -11.583 -3.752 0.416 1.00 0.00 C ATOM 8 CE LYS A 1 -11.117 -5.121 -0.056 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.771 -5.464 0.478 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.555 0.196 0.780 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.899 0.412 2.429 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.871 -0.845 1.934 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.772 -0.609 1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.908 -1.753 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.120 -3.079 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.525 -1.783 -0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.582 -2.971 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.413 -3.658 1.489 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.657 -3.656 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.836 -5.877 0.259 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.091 -5.140 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.740 -6.476 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.049 -5.255 -0.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.583 -4.901 1.332 1.00 0.00 H new ATOM 25 N TRP A 2 -9.218 -2.780 3.245 1.00 0.00 N ATOM 26 CA TRP A 2 -9.333 -3.559 4.471 1.00 0.00 C ATOM 27 C TRP A 2 -8.006 -3.584 5.226 1.00 0.00 C ATOM 28 O TRP A 2 -7.750 -2.732 6.077 1.00 0.00 O ATOM 29 CB TRP A 2 -9.809 -4.982 4.153 1.00 0.00 C ATOM 30 CG TRP A 2 -9.756 -5.915 5.325 1.00 0.00 C ATOM 31 CD1 TRP A 2 -9.268 -7.191 5.333 1.00 0.00 C ATOM 32 CD2 TRP A 2 -10.205 -5.649 6.660 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.387 -7.733 6.590 1.00 0.00 N ATOM 34 CE2 TRP A 2 -9.960 -6.806 7.422 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.791 -4.544 7.285 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.279 -6.890 8.774 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.107 -4.628 8.628 1.00 0.00 C ATOM 38 CH2 TRP A 2 -10.851 -5.793 9.360 1.00 0.00 C ATOM 0 H TRP A 2 -8.359 -2.949 2.721 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.073 -3.084 5.114 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.833 -4.938 3.782 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.196 -5.389 3.349 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.850 -7.699 4.477 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -9.096 -8.673 6.860 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.993 -3.641 6.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -10.082 -7.788 9.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.559 -3.780 9.121 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.110 -5.827 10.408 1.00 0.00 H new ATOM 49 N CYS A 3 -7.169 -4.561 4.910 1.00 0.00 N ATOM 50 CA CYS A 3 -5.867 -4.693 5.557 1.00 0.00 C ATOM 51 C CYS A 3 -4.729 -4.479 4.562 1.00 0.00 C ATOM 52 O CYS A 3 -3.588 -4.235 4.956 1.00 0.00 O ATOM 53 CB CYS A 3 -5.738 -6.070 6.216 1.00 0.00 C ATOM 54 SG CYS A 3 -4.120 -6.368 7.005 1.00 0.00 S ATOM 0 H CYS A 3 -7.366 -5.276 4.209 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.795 -3.922 6.324 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.521 -6.177 6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.910 -6.839 5.463 1.00 0.00 H new ATOM 59 N PHE A 4 -5.040 -4.569 3.272 1.00 0.00 N ATOM 60 CA PHE A 4 -4.035 -4.380 2.231 1.00 0.00 C ATOM 61 C PHE A 4 -3.400 -2.996 2.336 1.00 0.00 C ATOM 62 O PHE A 4 -3.839 -2.161 3.126 1.00 0.00 O ATOM 63 CB PHE A 4 -4.663 -4.567 0.848 1.00 0.00 C ATOM 64 CG PHE A 4 -5.427 -5.854 0.702 1.00 0.00 C ATOM 65 CD1 PHE A 4 -4.931 -7.034 1.234 1.00 0.00 C ATOM 66 CD2 PHE A 4 -6.641 -5.883 0.035 1.00 0.00 C ATOM 67 CE1 PHE A 4 -5.633 -8.219 1.102 1.00 0.00 C ATOM 68 CE2 PHE A 4 -7.346 -7.064 -0.100 1.00 0.00 C ATOM 69 CZ PHE A 4 -6.841 -8.233 0.434 1.00 0.00 C ATOM 0 H PHE A 4 -5.977 -4.771 2.923 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.255 -5.128 2.370 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.334 -3.732 0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.877 -4.533 0.094 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.986 -7.028 1.757 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.041 -4.972 -0.384 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.236 -9.132 1.521 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.291 -7.073 -0.623 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.390 -9.157 0.329 1.00 0.00 H new ATOM 79 N ARG A 5 -2.362 -2.762 1.539 1.00 0.00 N ATOM 80 CA ARG A 5 -1.666 -1.478 1.551 1.00 0.00 C ATOM 81 C ARG A 5 -2.615 -0.335 1.211 1.00 0.00 C ATOM 82 O ARG A 5 -3.669 -0.547 0.611 1.00 0.00 O ATOM 83 CB ARG A 5 -0.490 -1.492 0.570 1.00 0.00 C ATOM 84 CG ARG A 5 -0.793 -2.199 -0.742 1.00 0.00 C ATOM 85 CD ARG A 5 -0.226 -1.440 -1.931 1.00 0.00 C ATOM 86 NE ARG A 5 -1.191 -0.493 -2.488 1.00 0.00 N ATOM 87 CZ ARG A 5 -0.962 0.250 -3.568 1.00 0.00 C ATOM 88 NH1 ARG A 5 0.195 0.160 -4.211 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.894 1.085 -4.007 1.00 0.00 N ATOM 0 H ARG A 5 -1.985 -3.442 0.879 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.283 -1.318 2.559 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.193 -0.465 0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.362 -1.978 1.046 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.374 -3.205 -0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.872 -2.305 -0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.672 -0.904 -1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.074 -2.148 -2.703 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.093 -0.396 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.915 -0.481 -3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.365 0.732 -5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.786 1.157 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.719 1.655 -4.835 1.00 0.00 H new ATOM 103 N VAL A 6 -2.235 0.879 1.602 1.00 0.00 N ATOM 104 CA VAL A 6 -3.054 2.057 1.339 1.00 0.00 C ATOM 105 C VAL A 6 -2.283 3.341 1.637 1.00 0.00 C ATOM 106 O VAL A 6 -1.352 3.349 2.441 1.00 0.00 O ATOM 107 CB VAL A 6 -4.348 2.037 2.178 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.025 2.047 3.665 1.00 0.00 C ATOM 109 CG2 VAL A 6 -5.243 3.211 1.810 1.00 0.00 C ATOM 0 H VAL A 6 -1.367 1.072 2.101 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.316 2.034 0.281 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.887 1.116 1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.952 2.033 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.430 1.168 3.914 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.461 2.947 3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.151 3.179 2.413 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.714 4.145 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.506 3.151 0.754 1.00 0.00 H new ATOM 119 N CYS A 7 -2.679 4.427 0.981 1.00 0.00 N ATOM 120 CA CYS A 7 -2.028 5.717 1.176 1.00 0.00 C ATOM 121 C CYS A 7 -3.008 6.736 1.746 1.00 0.00 C ATOM 122 O CYS A 7 -4.157 6.814 1.313 1.00 0.00 O ATOM 123 CB CYS A 7 -1.457 6.228 -0.147 1.00 0.00 C ATOM 124 SG CYS A 7 -0.191 5.141 -0.880 1.00 0.00 S ATOM 0 H CYS A 7 -3.447 4.439 0.310 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.213 5.583 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.273 6.350 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.024 7.215 0.014 1.00 0.00 H new ATOM 129 N TYR A 8 -2.549 7.517 2.721 1.00 0.00 N ATOM 130 CA TYR A 8 -3.395 8.527 3.343 1.00 0.00 C ATOM 131 C TYR A 8 -2.555 9.604 4.040 1.00 0.00 C ATOM 132 O TYR A 8 -2.017 10.488 3.380 1.00 0.00 O ATOM 133 CB TYR A 8 -4.373 7.868 4.322 1.00 0.00 C ATOM 134 CG TYR A 8 -5.594 7.277 3.652 1.00 0.00 C ATOM 135 CD1 TYR A 8 -6.409 8.058 2.841 1.00 0.00 C ATOM 136 CD2 TYR A 8 -5.932 5.941 3.829 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.526 7.525 2.227 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.047 5.400 3.216 1.00 0.00 C ATOM 139 CZ TYR A 8 -7.840 6.196 2.416 1.00 0.00 C ATOM 140 OH TYR A 8 -8.950 5.661 1.804 1.00 0.00 O ATOM 0 H TYR A 8 -1.601 7.469 3.094 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.971 9.021 2.561 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.852 7.082 4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.694 8.608 5.056 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.165 9.099 2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.314 5.315 4.455 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -8.150 8.146 1.602 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.296 4.359 3.363 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.028 4.713 2.039 1.00 0.00 H new ATOM 150 N ARG A 9 -2.466 9.530 5.372 1.00 0.00 N ATOM 151 CA ARG A 9 -1.709 10.508 6.168 1.00 0.00 C ATOM 152 C ARG A 9 -0.392 10.911 5.498 1.00 0.00 C ATOM 153 O ARG A 9 0.667 10.394 5.838 1.00 0.00 O ATOM 154 CB ARG A 9 -1.424 9.991 7.595 1.00 0.00 C ATOM 155 CG ARG A 9 -1.812 8.537 7.856 1.00 0.00 C ATOM 156 CD ARG A 9 -0.742 7.574 7.367 1.00 0.00 C ATOM 157 NE ARG A 9 -1.160 6.846 6.169 1.00 0.00 N ATOM 158 CZ ARG A 9 -0.747 5.618 5.858 1.00 0.00 C ATOM 159 NH1 ARG A 9 0.091 4.966 6.655 1.00 0.00 N ATOM 160 NH2 ARG A 9 -1.177 5.039 4.745 1.00 0.00 N ATOM 0 H ARG A 9 -2.911 8.799 5.927 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.344 11.391 6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.360 10.107 7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.956 10.624 8.305 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.974 8.389 8.924 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.756 8.317 7.357 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.172 8.127 7.153 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.506 6.863 8.159 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.809 7.308 5.531 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.424 5.405 7.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.402 4.026 6.409 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.822 5.534 4.129 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.862 4.099 4.505 1.00 0.00 H new ATOM 174 N GLY A 10 -0.487 11.855 4.560 1.00 0.00 N ATOM 175 CA GLY A 10 0.668 12.368 3.832 1.00 0.00 C ATOM 176 C GLY A 10 1.760 11.346 3.594 1.00 0.00 C ATOM 177 O GLY A 10 2.941 11.693 3.583 1.00 0.00 O ATOM 0 H GLY A 10 -1.371 12.284 4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.333 12.755 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.087 13.208 4.385 1.00 0.00 H new ATOM 181 N ILE A 11 1.382 10.084 3.413 1.00 0.00 N ATOM 182 CA ILE A 11 2.370 9.034 3.189 1.00 0.00 C ATOM 183 C ILE A 11 1.781 7.850 2.426 1.00 0.00 C ATOM 184 O ILE A 11 0.574 7.781 2.191 1.00 0.00 O ATOM 185 CB ILE A 11 2.965 8.536 4.525 1.00 0.00 C ATOM 186 CG1 ILE A 11 1.951 7.670 5.281 1.00 0.00 C ATOM 187 CG2 ILE A 11 3.400 9.714 5.384 1.00 0.00 C ATOM 188 CD1 ILE A 11 2.439 7.217 6.641 1.00 0.00 C ATOM 0 H ILE A 11 0.413 9.766 3.417 1.00 0.00 H new ATOM 0 HA ILE A 11 3.161 9.476 2.584 1.00 0.00 H new ATOM 0 HB ILE A 11 3.840 7.925 4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.026 8.232 5.405 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.713 6.793 4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.817 9.346 6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.156 10.292 4.853 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.539 10.349 5.594 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.671 6.609 7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.348 6.627 6.523 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.650 8.089 7.261 1.00 0.00 H new ATOM 200 N CYS A 12 2.651 6.916 2.052 1.00 0.00 N ATOM 201 CA CYS A 12 2.239 5.723 1.323 1.00 0.00 C ATOM 202 C CYS A 12 2.843 4.475 1.962 1.00 0.00 C ATOM 203 O CYS A 12 4.037 4.212 1.822 1.00 0.00 O ATOM 204 CB CYS A 12 2.670 5.821 -0.142 1.00 0.00 C ATOM 205 SG CYS A 12 1.357 6.395 -1.267 1.00 0.00 S ATOM 0 H CYS A 12 3.652 6.964 2.244 1.00 0.00 H new ATOM 0 HA CYS A 12 1.152 5.649 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.519 6.501 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.016 4.842 -0.474 1.00 0.00 H new ATOM 210 N TYR A 13 2.013 3.713 2.666 1.00 0.00 N ATOM 211 CA TYR A 13 2.474 2.500 3.329 1.00 0.00 C ATOM 212 C TYR A 13 1.347 1.476 3.435 1.00 0.00 C ATOM 213 O TYR A 13 0.301 1.629 2.806 1.00 0.00 O ATOM 214 CB TYR A 13 3.022 2.841 4.717 1.00 0.00 C ATOM 215 CG TYR A 13 4.328 3.601 4.675 1.00 0.00 C ATOM 216 CD1 TYR A 13 5.512 2.963 4.332 1.00 0.00 C ATOM 217 CD2 TYR A 13 4.377 4.957 4.976 1.00 0.00 C ATOM 218 CE1 TYR A 13 6.709 3.651 4.290 1.00 0.00 C ATOM 219 CE2 TYR A 13 5.570 5.653 4.936 1.00 0.00 C ATOM 220 CZ TYR A 13 6.733 4.996 4.593 1.00 0.00 C ATOM 221 OH TYR A 13 7.922 5.685 4.555 1.00 0.00 O ATOM 0 H TYR A 13 1.021 3.913 2.792 1.00 0.00 H new ATOM 0 HA TYR A 13 3.272 2.060 2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.283 3.433 5.256 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.164 1.919 5.280 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.497 1.910 4.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.468 5.475 5.245 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.621 3.138 4.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.592 6.707 5.172 1.00 0.00 H new ATOM 0 HH TYR A 13 7.765 6.622 4.794 1.00 0.00 H new ATOM 231 N ARG A 14 1.561 0.428 4.225 1.00 0.00 N ATOM 232 CA ARG A 14 0.551 -0.612 4.392 1.00 0.00 C ATOM 233 C ARG A 14 0.058 -0.674 5.835 1.00 0.00 C ATOM 234 O ARG A 14 0.847 -0.816 6.768 1.00 0.00 O ATOM 235 CB ARG A 14 1.103 -1.979 3.969 1.00 0.00 C ATOM 236 CG ARG A 14 2.212 -1.903 2.930 1.00 0.00 C ATOM 237 CD ARG A 14 3.588 -1.912 3.577 1.00 0.00 C ATOM 238 NE ARG A 14 3.975 -3.249 4.027 1.00 0.00 N ATOM 239 CZ ARG A 14 3.839 -3.686 5.279 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.320 -2.903 6.217 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.225 -4.914 5.593 1.00 0.00 N ATOM 0 H ARG A 14 2.418 0.277 4.756 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.292 -0.358 3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.480 -2.496 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.287 -2.582 3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.127 -2.746 2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.094 -0.996 2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.326 -1.542 2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.594 -1.228 4.426 1.00 0.00 H new ATOM 0 HE ARG A 14 4.374 -3.887 3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.021 -1.956 5.983 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.221 -3.248 7.172 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.625 -5.522 4.878 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.122 -5.252 6.550 1.00 0.00 H new ATOM 255 N ARG A 15 -1.256 -0.567 6.005 1.00 0.00 N ATOM 256 CA ARG A 15 -1.868 -0.611 7.328 1.00 0.00 C ATOM 257 C ARG A 15 -2.985 -1.649 7.372 1.00 0.00 C ATOM 258 O ARG A 15 -3.693 -1.853 6.386 1.00 0.00 O ATOM 259 CB ARG A 15 -2.421 0.765 7.698 1.00 0.00 C ATOM 260 CG ARG A 15 -1.413 1.653 8.410 1.00 0.00 C ATOM 261 CD ARG A 15 -1.872 3.103 8.446 1.00 0.00 C ATOM 262 NE ARG A 15 -3.316 3.218 8.642 1.00 0.00 N ATOM 263 CZ ARG A 15 -4.195 3.389 7.655 1.00 0.00 C ATOM 264 NH1 ARG A 15 -3.788 3.445 6.391 1.00 0.00 N ATOM 265 NH2 ARG A 15 -5.486 3.495 7.929 1.00 0.00 N ATOM 0 H ARG A 15 -1.920 -0.449 5.239 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.103 -0.895 8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.759 1.267 6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.295 0.637 8.337 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.264 1.292 9.428 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.449 1.588 7.905 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.355 3.627 9.250 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.593 3.594 7.514 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.674 3.164 9.596 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.796 3.357 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.468 3.576 5.642 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.808 3.446 8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.159 3.626 7.173 1.00 0.00 H new ATOM 279 N CYS A 16 -3.140 -2.303 8.519 1.00 0.00 N ATOM 280 CA CYS A 16 -4.175 -3.317 8.682 1.00 0.00 C ATOM 281 C CYS A 16 -5.362 -2.768 9.468 1.00 0.00 C ATOM 282 O CYS A 16 -5.800 -3.367 10.451 1.00 0.00 O ATOM 283 CB CYS A 16 -3.607 -4.553 9.384 1.00 0.00 C ATOM 284 SG CYS A 16 -4.484 -6.100 8.985 1.00 0.00 S ATOM 0 H CYS A 16 -2.564 -2.149 9.347 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.524 -3.602 7.690 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.557 -4.662 9.112 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.643 -4.395 10.462 1.00 0.00 H new ATOM 289 N ARG A 17 -5.879 -1.626 9.027 1.00 0.00 N ATOM 290 CA ARG A 17 -7.018 -0.997 9.687 1.00 0.00 C ATOM 291 C ARG A 17 -7.760 -0.074 8.727 1.00 0.00 C ATOM 292 O ARG A 17 -7.086 0.641 7.956 1.00 0.00 O ATOM 293 CB ARG A 17 -6.554 -0.210 10.915 1.00 0.00 C ATOM 294 CG ARG A 17 -6.265 -1.082 12.126 1.00 0.00 C ATOM 295 CD ARG A 17 -7.457 -1.956 12.483 1.00 0.00 C ATOM 296 NE ARG A 17 -7.321 -2.553 13.810 1.00 0.00 N ATOM 297 CZ ARG A 17 -6.522 -3.581 14.081 1.00 0.00 C ATOM 298 NH1 ARG A 17 -5.786 -4.130 13.124 1.00 0.00 N ATOM 299 NH2 ARG A 17 -6.457 -4.064 15.316 1.00 0.00 N ATOM 300 OXT ARG A 17 -9.009 -0.073 8.754 1.00 0.00 O ATOM 0 H ARG A 17 -5.528 -1.117 8.216 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.701 -1.784 10.007 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.655 0.350 10.658 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.319 0.520 11.178 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.399 -1.712 11.923 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.008 -0.451 12.977 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.368 -1.359 12.446 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.563 -2.746 11.739 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.871 -2.158 14.573 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.831 -3.764 12.173 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.175 -4.918 13.339 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.020 -3.647 16.057 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.844 -4.852 15.524 1.00 0.00 H new TER 314 ARG A 17