USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 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 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.259 (180deg=-0.259) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.204 -0.068 1.531 1.00 0.00 N ATOM 2 CA ARG A 1 12.196 1.365 1.750 1.00 0.00 C ATOM 3 C ARG A 1 10.980 1.983 1.063 1.00 0.00 C ATOM 4 O ARG A 1 10.350 2.909 1.587 1.00 0.00 O ATOM 5 CB ARG A 1 13.493 1.966 1.188 1.00 0.00 C ATOM 6 CG ARG A 1 13.619 3.477 1.307 1.00 0.00 C ATOM 7 CD ARG A 1 14.928 3.956 0.697 1.00 0.00 C ATOM 8 NE ARG A 1 15.015 3.637 -0.743 1.00 0.00 N ATOM 9 CZ ARG A 1 16.151 3.561 -1.452 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.326 3.728 -0.851 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.101 3.307 -2.756 1.00 0.00 N ATOM 0 H3 ARG A 1 13.033 -0.486 2.000 1.00 0.00 H new ATOM 0 HA ARG A 1 12.137 1.578 2.817 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.338 1.507 1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.573 1.694 0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.780 3.958 0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.572 3.770 2.356 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.021 5.033 0.836 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.764 3.494 1.222 1.00 0.00 H new ATOM 0 HE ARG A 1 14.141 3.460 -1.238 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.364 3.914 0.151 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.189 3.670 -1.392 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.200 3.171 -3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.963 3.249 -3.298 1.00 0.00 H new ATOM 25 N TRP A 2 10.653 1.444 -0.100 1.00 0.00 N ATOM 26 CA TRP A 2 9.546 1.915 -0.900 1.00 0.00 C ATOM 27 C TRP A 2 8.223 1.574 -0.234 1.00 0.00 C ATOM 28 O TRP A 2 7.857 0.396 -0.101 1.00 0.00 O ATOM 29 CB TRP A 2 9.634 1.307 -2.312 1.00 0.00 C ATOM 30 CG TRP A 2 8.572 1.753 -3.275 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.132 3.027 -3.483 1.00 0.00 C ATOM 32 CD2 TRP A 2 7.852 0.924 -4.202 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.168 3.036 -4.465 1.00 0.00 N ATOM 34 CE2 TRP A 2 6.983 1.760 -4.921 1.00 0.00 C ATOM 35 CE3 TRP A 2 7.858 -0.447 -4.487 1.00 0.00 C ATOM 36 CZ2 TRP A 2 6.126 1.274 -5.909 1.00 0.00 C ATOM 37 CZ3 TRP A 2 7.008 -0.928 -5.469 1.00 0.00 C ATOM 38 CH2 TRP A 2 6.153 -0.068 -6.166 1.00 0.00 C ATOM 0 H TRP A 2 11.156 0.660 -0.515 1.00 0.00 H new ATOM 0 HA TRP A 2 9.600 3.000 -0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.609 1.552 -2.734 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.588 0.221 -2.225 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.487 3.900 -2.955 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.671 3.862 -4.799 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.514 -1.117 -3.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.465 1.934 -6.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.005 -1.983 -5.700 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.500 -0.474 -6.924 1.00 0.00 H new ATOM 49 N CYS A 3 7.554 2.589 0.218 1.00 0.00 N ATOM 50 CA CYS A 3 6.271 2.466 0.835 1.00 0.00 C ATOM 51 C CYS A 3 5.228 3.048 -0.084 1.00 0.00 C ATOM 52 O CYS A 3 5.336 4.199 -0.526 1.00 0.00 O ATOM 53 CB CYS A 3 6.241 3.164 2.193 1.00 0.00 C ATOM 54 SG CYS A 3 7.387 2.466 3.436 1.00 0.00 S ATOM 0 H CYS A 3 7.894 3.549 0.167 1.00 0.00 H new ATOM 0 HA CYS A 3 6.060 1.411 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.480 4.218 2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.226 3.118 2.588 1.00 0.00 H new ATOM 59 N PHE A 4 4.244 2.267 -0.389 1.00 0.00 N ATOM 60 CA PHE A 4 3.213 2.658 -1.306 1.00 0.00 C ATOM 61 C PHE A 4 1.844 2.363 -0.732 1.00 0.00 C ATOM 62 O PHE A 4 1.661 1.387 0.000 1.00 0.00 O ATOM 63 CB PHE A 4 3.416 1.968 -2.671 1.00 0.00 C ATOM 64 CG PHE A 4 3.572 0.474 -2.588 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.820 -0.090 -2.389 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.482 -0.362 -2.703 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.971 -1.447 -2.306 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.628 -1.726 -2.621 1.00 0.00 C ATOM 69 CZ PHE A 4 3.873 -2.267 -2.422 1.00 0.00 C ATOM 0 H PHE A 4 4.128 1.328 -0.007 1.00 0.00 H new ATOM 0 HA PHE A 4 3.277 3.735 -1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.565 2.198 -3.312 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.300 2.389 -3.151 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.686 0.549 -2.298 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.500 0.060 -2.860 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.951 -1.874 -2.150 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.766 -2.370 -2.713 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.991 -3.339 -2.356 1.00 0.00 H new ATOM 79 N ARG A 5 0.909 3.215 -1.037 1.00 0.00 N ATOM 80 CA ARG A 5 -0.444 3.076 -0.569 1.00 0.00 C ATOM 81 C ARG A 5 -1.292 2.417 -1.640 1.00 0.00 C ATOM 82 O ARG A 5 -1.431 2.947 -2.749 1.00 0.00 O ATOM 83 CB ARG A 5 -1.014 4.450 -0.208 1.00 0.00 C ATOM 84 CG ARG A 5 -2.440 4.417 0.319 1.00 0.00 C ATOM 85 CD ARG A 5 -2.943 5.812 0.666 1.00 0.00 C ATOM 86 NE ARG A 5 -2.964 6.694 -0.508 1.00 0.00 N ATOM 87 CZ ARG A 5 -3.719 7.791 -0.648 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.612 8.129 0.282 1.00 0.00 N ATOM 89 NH2 ARG A 5 -3.600 8.528 -1.745 1.00 0.00 N ATOM 0 H ARG A 5 1.063 4.035 -1.624 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.454 2.449 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.372 4.911 0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.980 5.088 -1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.094 3.969 -0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.487 3.782 1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.947 5.742 1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.305 6.247 1.436 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.350 6.450 -1.285 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.727 7.549 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.180 8.967 0.162 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.938 8.257 -2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.171 9.365 -1.861 1.00 0.00 H new ATOM 103 N VAL A 6 -1.824 1.274 -1.324 1.00 0.00 N ATOM 104 CA VAL A 6 -2.686 0.555 -2.223 1.00 0.00 C ATOM 105 C VAL A 6 -4.111 0.783 -1.780 1.00 0.00 C ATOM 106 O VAL A 6 -4.452 0.538 -0.622 1.00 0.00 O ATOM 107 CB VAL A 6 -2.399 -0.973 -2.208 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.269 -1.709 -3.226 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.934 -1.256 -2.463 1.00 0.00 C ATOM 0 H VAL A 6 -1.673 0.808 -0.429 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.511 0.917 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.651 -1.343 -1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.046 -2.775 -3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.321 -1.551 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.062 -1.327 -4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.763 -2.332 -2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.651 -0.858 -3.438 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.332 -0.781 -1.689 1.00 0.00 H new ATOM 119 N CYS A 7 -4.916 1.287 -2.661 1.00 0.00 N ATOM 120 CA CYS A 7 -6.303 1.513 -2.370 1.00 0.00 C ATOM 121 C CYS A 7 -7.151 0.616 -3.228 1.00 0.00 C ATOM 122 O CYS A 7 -6.963 0.558 -4.450 1.00 0.00 O ATOM 123 CB CYS A 7 -6.676 2.970 -2.615 1.00 0.00 C ATOM 124 SG CYS A 7 -5.748 4.170 -1.606 1.00 0.00 S ATOM 0 H CYS A 7 -4.634 1.555 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.480 1.286 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.516 3.200 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.741 3.097 -2.419 1.00 0.00 H new ATOM 129 N TYR A 8 -8.039 -0.118 -2.609 1.00 0.00 N ATOM 130 CA TYR A 8 -8.935 -0.967 -3.335 1.00 0.00 C ATOM 131 C TYR A 8 -10.308 -0.908 -2.702 1.00 0.00 C ATOM 132 O TYR A 8 -10.441 -1.057 -1.480 1.00 0.00 O ATOM 133 CB TYR A 8 -8.402 -2.424 -3.429 1.00 0.00 C ATOM 134 CG TYR A 8 -8.498 -3.281 -2.173 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.282 -4.424 -2.170 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.810 -2.961 -1.013 1.00 0.00 C ATOM 137 CE1 TYR A 8 -9.376 -5.229 -1.058 1.00 0.00 C ATOM 138 CE2 TYR A 8 -7.904 -3.762 0.113 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.687 -4.895 0.080 1.00 0.00 C ATOM 140 OH TYR A 8 -8.771 -5.707 1.186 1.00 0.00 O ATOM 0 H TYR A 8 -8.158 -0.142 -1.596 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.008 -0.605 -4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.944 -2.932 -4.227 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.355 -2.382 -3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.832 -4.689 -3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.192 -2.075 -0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -9.988 -6.118 -1.081 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.366 -3.500 1.012 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.225 -5.333 1.909 1.00 0.00 H new ATOM 150 N ARG A 9 -11.309 -0.583 -3.514 1.00 0.00 N ATOM 151 CA ARG A 9 -12.718 -0.531 -3.089 1.00 0.00 C ATOM 152 C ARG A 9 -12.925 0.501 -1.934 1.00 0.00 C ATOM 153 O ARG A 9 -13.907 0.452 -1.183 1.00 0.00 O ATOM 154 CB ARG A 9 -13.176 -1.958 -2.697 1.00 0.00 C ATOM 155 CG ARG A 9 -14.661 -2.125 -2.405 1.00 0.00 C ATOM 156 CD ARG A 9 -14.976 -3.566 -2.058 1.00 0.00 C ATOM 157 NE ARG A 9 -14.217 -4.030 -0.888 1.00 0.00 N ATOM 158 CZ ARG A 9 -13.596 -5.216 -0.776 1.00 0.00 C ATOM 159 NH1 ARG A 9 -13.514 -6.040 -1.818 1.00 0.00 N ATOM 160 NH2 ARG A 9 -13.022 -5.547 0.369 1.00 0.00 N ATOM 0 H ARG A 9 -11.172 -0.345 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.339 -0.183 -3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.906 -2.639 -3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.615 -2.269 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.951 -1.475 -1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.245 -1.818 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -16.043 -3.666 -1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.749 -4.203 -2.913 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.156 -3.396 -0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.925 -5.773 -2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.040 -6.938 -1.722 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.053 -4.903 1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.549 -6.446 0.461 1.00 0.00 H new ATOM 174 N GLY A 10 -12.019 1.444 -1.828 1.00 0.00 N ATOM 175 CA GLY A 10 -12.120 2.458 -0.809 1.00 0.00 C ATOM 176 C GLY A 10 -11.177 2.220 0.351 1.00 0.00 C ATOM 177 O GLY A 10 -11.010 3.094 1.204 1.00 0.00 O ATOM 0 H GLY A 10 -11.204 1.529 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.908 3.432 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.144 2.493 -0.438 1.00 0.00 H new ATOM 181 N ILE A 11 -10.556 1.058 0.387 1.00 0.00 N ATOM 182 CA ILE A 11 -9.643 0.710 1.463 1.00 0.00 C ATOM 183 C ILE A 11 -8.208 0.956 1.047 1.00 0.00 C ATOM 184 O ILE A 11 -7.704 0.327 0.120 1.00 0.00 O ATOM 185 CB ILE A 11 -9.816 -0.768 1.921 1.00 0.00 C ATOM 186 CG1 ILE A 11 -11.224 -0.999 2.485 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.752 -1.169 2.945 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.582 -0.107 3.667 1.00 0.00 C ATOM 0 H ILE A 11 -10.667 0.332 -0.321 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.888 1.352 2.309 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.685 -1.402 1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.952 -0.837 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.313 -2.041 2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.905 -2.207 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.762 -1.060 2.503 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.830 -0.526 3.822 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.593 -0.336 4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.880 -0.284 4.482 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.529 0.938 3.363 1.00 0.00 H new ATOM 200 N CYS A 12 -7.579 1.875 1.715 1.00 0.00 N ATOM 201 CA CYS A 12 -6.209 2.222 1.464 1.00 0.00 C ATOM 202 C CYS A 12 -5.328 1.702 2.574 1.00 0.00 C ATOM 203 O CYS A 12 -5.651 1.862 3.766 1.00 0.00 O ATOM 204 CB CYS A 12 -6.064 3.732 1.365 1.00 0.00 C ATOM 205 SG CYS A 12 -6.967 4.502 -0.021 1.00 0.00 S ATOM 0 H CYS A 12 -8.010 2.416 2.464 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.902 1.768 0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.411 4.177 2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.006 3.975 1.270 1.00 0.00 H new ATOM 210 N TYR A 13 -4.261 1.053 2.202 1.00 0.00 N ATOM 211 CA TYR A 13 -3.285 0.554 3.136 1.00 0.00 C ATOM 212 C TYR A 13 -1.898 0.772 2.560 1.00 0.00 C ATOM 213 O TYR A 13 -1.720 0.741 1.339 1.00 0.00 O ATOM 214 CB TYR A 13 -3.529 -0.940 3.447 1.00 0.00 C ATOM 215 CG TYR A 13 -3.486 -1.863 2.241 1.00 0.00 C ATOM 216 CD1 TYR A 13 -2.300 -2.463 1.849 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.627 -2.133 1.501 1.00 0.00 C ATOM 218 CE1 TYR A 13 -2.253 -3.298 0.758 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.582 -2.969 0.410 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.395 -3.545 0.044 1.00 0.00 C ATOM 221 OH TYR A 13 -3.349 -4.385 -1.040 1.00 0.00 O ATOM 0 H TYR A 13 -4.039 0.851 1.227 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.374 1.096 4.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.781 -1.272 4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.502 -1.041 3.928 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.397 -2.271 2.410 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.565 -1.680 1.786 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.320 -3.757 0.466 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.480 -3.170 -0.156 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.242 -4.456 -1.437 1.00 0.00 H new ATOM 231 N ARG A 14 -0.941 1.009 3.404 1.00 0.00 N ATOM 232 CA ARG A 14 0.410 1.255 2.965 1.00 0.00 C ATOM 233 C ARG A 14 1.272 0.014 3.155 1.00 0.00 C ATOM 234 O ARG A 14 1.283 -0.585 4.235 1.00 0.00 O ATOM 235 CB ARG A 14 1.007 2.422 3.749 1.00 0.00 C ATOM 236 CG ARG A 14 2.438 2.769 3.368 1.00 0.00 C ATOM 237 CD ARG A 14 3.036 3.759 4.349 1.00 0.00 C ATOM 238 NE ARG A 14 3.084 3.201 5.713 1.00 0.00 N ATOM 239 CZ ARG A 14 3.905 3.601 6.695 1.00 0.00 C ATOM 240 NH1 ARG A 14 4.815 4.547 6.475 1.00 0.00 N ATOM 241 NH2 ARG A 14 3.832 3.027 7.888 1.00 0.00 N ATOM 0 H ARG A 14 -1.068 1.039 4.416 1.00 0.00 H new ATOM 0 HA ARG A 14 0.388 1.504 1.904 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.381 3.302 3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.975 2.184 4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.043 1.862 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.459 3.190 2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.042 4.028 4.029 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.446 4.675 4.349 1.00 0.00 H new ATOM 0 HE ARG A 14 2.435 2.444 5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.893 4.975 5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.435 4.844 7.229 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.153 2.284 8.056 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.455 3.328 8.638 1.00 0.00 H new ATOM 255 N LYS A 15 1.948 -0.382 2.113 1.00 0.00 N ATOM 256 CA LYS A 15 2.897 -1.473 2.167 1.00 0.00 C ATOM 257 C LYS A 15 4.294 -0.929 1.989 1.00 0.00 C ATOM 258 O LYS A 15 4.480 0.082 1.317 1.00 0.00 O ATOM 259 CB LYS A 15 2.601 -2.543 1.111 1.00 0.00 C ATOM 260 CG LYS A 15 1.341 -3.350 1.369 1.00 0.00 C ATOM 261 CD LYS A 15 1.439 -4.104 2.688 1.00 0.00 C ATOM 262 CE LYS A 15 0.228 -4.978 2.933 1.00 0.00 C ATOM 263 NZ LYS A 15 0.335 -5.700 4.216 1.00 0.00 N ATOM 0 H LYS A 15 1.859 0.044 1.190 1.00 0.00 H new ATOM 0 HA LYS A 15 2.809 -1.953 3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.515 -2.061 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.449 -3.225 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.477 -2.686 1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.183 -4.055 0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.337 -4.721 2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.543 -3.391 3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.672 -4.363 2.934 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.124 -5.695 2.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.510 -6.290 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.181 -6.305 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.410 -5.015 4.995 1.00 0.00 H new ATOM 277 N CYS A 16 5.259 -1.569 2.593 1.00 0.00 N ATOM 278 CA CYS A 16 6.638 -1.149 2.479 1.00 0.00 C ATOM 279 C CYS A 16 7.514 -2.311 2.064 1.00 0.00 C ATOM 280 O CYS A 16 7.521 -3.365 2.707 1.00 0.00 O ATOM 281 CB CYS A 16 7.152 -0.542 3.793 1.00 0.00 C ATOM 282 SG CYS A 16 6.303 0.990 4.318 1.00 0.00 S ATOM 0 H CYS A 16 5.117 -2.393 3.177 1.00 0.00 H new ATOM 0 HA CYS A 16 6.685 -0.377 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.051 -1.285 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.216 -0.332 3.687 1.00 0.00 H new ATOM 287 N ARG A 17 8.216 -2.143 0.975 1.00 0.00 N ATOM 288 CA ARG A 17 9.140 -3.141 0.502 1.00 0.00 C ATOM 289 C ARG A 17 10.546 -2.601 0.628 1.00 0.00 C ATOM 290 O ARG A 17 11.045 -1.899 -0.270 1.00 0.00 O ATOM 291 CB ARG A 17 8.843 -3.550 -0.947 1.00 0.00 C ATOM 292 CG ARG A 17 7.461 -4.145 -1.145 1.00 0.00 C ATOM 293 CD ARG A 17 7.214 -4.511 -2.597 1.00 0.00 C ATOM 294 NE ARG A 17 5.842 -4.982 -2.818 1.00 0.00 N ATOM 295 CZ ARG A 17 5.203 -4.982 -4.001 1.00 0.00 C ATOM 296 NH1 ARG A 17 5.847 -4.646 -5.113 1.00 0.00 N ATOM 297 NH2 ARG A 17 3.925 -5.333 -4.058 1.00 0.00 N ATOM 0 H ARG A 17 8.164 -1.309 0.390 1.00 0.00 H new ATOM 0 HA ARG A 17 9.031 -4.038 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.948 -2.676 -1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.590 -4.275 -1.270 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.354 -5.033 -0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.706 -3.431 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.406 -3.643 -3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.917 -5.287 -2.900 1.00 0.00 H new ATOM 0 HE ARG A 17 5.332 -5.338 -2.009 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.832 -4.386 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.356 -4.648 -6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.431 -5.601 -3.207 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.436 -5.335 -4.953 1.00 0.00 H new ATOM 311 N GLY A 18 11.149 -2.846 1.770 1.00 0.00 N ATOM 312 CA GLY A 18 12.479 -2.371 2.038 1.00 0.00 C ATOM 313 C GLY A 18 12.482 -0.932 2.467 1.00 0.00 C ATOM 314 O GLY A 18 12.694 -0.624 3.635 1.00 0.00 O ATOM 0 H GLY A 18 10.730 -3.378 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.933 -2.983 2.817 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.093 -2.485 1.144 1.00 0.00 H new TER 318 GLY A 18