USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 153 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 LEU N :NH3+ -128:sc= 0.245 (180deg=-0.0305) USER MOD Single : A 7 THR OG1 : rot -75:sc= 1.03 USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 1.19 (180deg=1.11) USER MOD Single : A 9 SER OG : rot 77:sc= 0.518 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 1.84 (180deg=1.61) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 13.641 -8.626 -6.154 1.00 0.00 N ATOM 2 CA LEU A 1 12.402 -9.157 -5.575 1.00 0.00 C ATOM 3 C LEU A 1 11.251 -8.501 -6.286 1.00 0.00 C ATOM 4 O LEU A 1 11.488 -7.734 -7.215 1.00 0.00 O ATOM 5 CB LEU A 1 12.341 -8.855 -4.066 1.00 0.00 C ATOM 6 CG LEU A 1 13.463 -9.450 -3.203 1.00 0.00 C ATOM 7 CD1 LEU A 1 13.299 -9.025 -1.753 1.00 0.00 C ATOM 8 CD2 LEU A 1 13.481 -10.973 -3.307 1.00 0.00 C ATOM 0 H1 LEU A 1 14.257 -9.414 -6.439 1.00 0.00 H new ATOM 0 H2 LEU A 1 13.414 -8.045 -6.986 1.00 0.00 H new ATOM 0 H3 LEU A 1 14.132 -8.042 -5.447 1.00 0.00 H new ATOM 0 HA LEU A 1 12.359 -10.239 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.346 -7.773 -3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.387 -9.218 -3.684 1.00 0.00 H new ATOM 0 HG LEU A 1 14.414 -9.070 -3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 1 14.102 -9.455 -1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 1 13.339 -7.938 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 1 12.338 -9.377 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 1 14.284 -11.371 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU A 1 12.526 -11.372 -2.964 1.00 0.00 H new ATOM 0 HD23 LEU A 1 13.645 -11.265 -4.344 1.00 0.00 H new ATOM 20 N VAL A 2 10.038 -8.794 -5.875 1.00 0.00 N ATOM 21 CA VAL A 2 8.865 -8.202 -6.480 1.00 0.00 C ATOM 22 C VAL A 2 8.661 -6.799 -5.884 1.00 0.00 C ATOM 23 O VAL A 2 9.040 -6.558 -4.745 1.00 0.00 O ATOM 24 CB VAL A 2 7.602 -9.112 -6.262 1.00 0.00 C ATOM 25 CG1 VAL A 2 7.245 -9.260 -4.785 1.00 0.00 C ATOM 26 CG2 VAL A 2 6.403 -8.629 -7.073 1.00 0.00 C ATOM 0 H VAL A 2 9.837 -9.445 -5.116 1.00 0.00 H new ATOM 0 HA VAL A 2 9.008 -8.115 -7.557 1.00 0.00 H new ATOM 0 HB VAL A 2 7.870 -10.102 -6.631 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.366 -9.897 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.082 -9.710 -4.252 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.031 -8.278 -4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.553 -9.287 -6.892 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.146 -7.613 -6.773 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.652 -8.642 -8.134 1.00 0.00 H new ATOM 36 N ARG A 3 8.137 -5.881 -6.670 1.00 0.00 N ATOM 37 CA ARG A 3 7.914 -4.516 -6.204 1.00 0.00 C ATOM 38 C ARG A 3 6.534 -4.037 -6.634 1.00 0.00 C ATOM 39 O ARG A 3 6.269 -2.844 -6.729 1.00 0.00 O ATOM 40 CB ARG A 3 9.012 -3.568 -6.734 1.00 0.00 C ATOM 41 CG ARG A 3 9.112 -3.482 -8.252 1.00 0.00 C ATOM 42 CD ARG A 3 10.177 -2.480 -8.669 1.00 0.00 C ATOM 43 NE ARG A 3 10.298 -2.365 -10.138 1.00 0.00 N ATOM 44 CZ ARG A 3 10.982 -1.400 -10.784 1.00 0.00 C ATOM 45 NH1 ARG A 3 11.605 -0.437 -10.090 1.00 0.00 N ATOM 46 NH2 ARG A 3 11.036 -1.399 -12.124 1.00 0.00 N ATOM 0 H ARG A 3 7.855 -6.049 -7.636 1.00 0.00 H new ATOM 0 HA ARG A 3 7.963 -4.508 -5.115 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.829 -2.568 -6.340 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.974 -3.895 -6.340 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.350 -4.464 -8.661 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.148 -3.189 -8.668 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.937 -1.503 -8.249 1.00 0.00 H new ATOM 0 HD3 ARG A 3 11.138 -2.780 -8.250 1.00 0.00 H new ATOM 0 HE ARG A 3 9.828 -3.070 -10.706 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.562 -0.434 -9.071 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.122 0.292 -10.581 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.559 -2.129 -12.654 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.554 -0.669 -12.613 1.00 0.00 H new ATOM 60 N GLY A 4 5.656 -4.981 -6.859 1.00 0.00 N ATOM 61 CA GLY A 4 4.323 -4.663 -7.277 1.00 0.00 C ATOM 62 C GLY A 4 3.415 -4.541 -6.087 1.00 0.00 C ATOM 63 O GLY A 4 3.056 -5.542 -5.469 1.00 0.00 O ATOM 0 H GLY A 4 5.845 -5.978 -6.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.324 -3.729 -7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.951 -5.437 -7.948 1.00 0.00 H new ATOM 67 N CYS A 5 3.039 -3.342 -5.762 1.00 0.00 N ATOM 68 CA CYS A 5 2.210 -3.119 -4.611 1.00 0.00 C ATOM 69 C CYS A 5 0.859 -2.708 -5.038 1.00 0.00 C ATOM 70 O CYS A 5 0.664 -1.674 -5.683 1.00 0.00 O ATOM 71 CB CYS A 5 2.813 -2.059 -3.723 1.00 0.00 C ATOM 72 SG CYS A 5 1.827 -1.663 -2.264 1.00 0.00 S ATOM 0 H CYS A 5 3.292 -2.499 -6.277 1.00 0.00 H new ATOM 0 HA CYS A 5 2.141 -4.048 -4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.800 -2.390 -3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.956 -1.150 -4.308 1.00 0.00 H new ATOM 77 N TRP A 6 -0.074 -3.523 -4.674 1.00 0.00 N ATOM 78 CA TRP A 6 -1.418 -3.337 -5.017 1.00 0.00 C ATOM 79 C TRP A 6 -2.296 -3.968 -3.946 1.00 0.00 C ATOM 80 O TRP A 6 -2.247 -5.199 -3.703 1.00 0.00 O ATOM 81 CB TRP A 6 -1.596 -3.781 -6.489 1.00 0.00 C ATOM 82 CG TRP A 6 -2.625 -4.777 -6.846 1.00 0.00 C ATOM 83 CD1 TRP A 6 -2.487 -6.122 -6.847 1.00 0.00 C ATOM 84 CD2 TRP A 6 -3.907 -4.490 -7.353 1.00 0.00 C ATOM 85 NE1 TRP A 6 -3.645 -6.707 -7.321 1.00 0.00 N ATOM 86 CE2 TRP A 6 -4.533 -5.705 -7.643 1.00 0.00 C ATOM 87 CE3 TRP A 6 -4.582 -3.310 -7.581 1.00 0.00 C ATOM 88 CZ2 TRP A 6 -5.824 -5.765 -8.166 1.00 0.00 C ATOM 89 CZ3 TRP A 6 -5.845 -3.347 -8.088 1.00 0.00 C ATOM 90 CH2 TRP A 6 -6.466 -4.570 -8.382 1.00 0.00 C ATOM 0 H TRP A 6 0.097 -4.358 -4.113 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.752 -2.299 -5.014 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.798 -2.884 -7.075 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.636 -4.173 -6.826 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.606 -6.657 -6.526 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.813 -7.709 -7.416 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.112 -2.363 -7.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.298 -6.709 -8.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.375 -2.423 -8.266 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.468 -4.572 -8.786 1.00 0.00 H new ATOM 101 N THR A 7 -3.018 -3.104 -3.270 1.00 0.00 N ATOM 102 CA THR A 7 -3.789 -3.410 -2.090 1.00 0.00 C ATOM 103 C THR A 7 -4.985 -4.279 -2.416 1.00 0.00 C ATOM 104 O THR A 7 -5.564 -4.189 -3.515 1.00 0.00 O ATOM 105 CB THR A 7 -4.270 -2.105 -1.391 1.00 0.00 C ATOM 106 OG1 THR A 7 -5.119 -1.374 -2.271 1.00 0.00 O ATOM 107 CG2 THR A 7 -3.090 -1.218 -1.009 1.00 0.00 C ATOM 0 H THR A 7 -3.086 -2.123 -3.542 1.00 0.00 H new ATOM 0 HA THR A 7 -3.136 -3.961 -1.414 1.00 0.00 H new ATOM 0 HB THR A 7 -4.809 -2.389 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.577 -0.941 -2.964 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.457 -0.314 -0.523 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.435 -1.758 -0.325 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.533 -0.947 -1.906 1.00 0.00 H new ATOM 115 N LYS A 8 -5.340 -5.131 -1.476 1.00 0.00 N ATOM 116 CA LYS A 8 -6.446 -6.028 -1.652 1.00 0.00 C ATOM 117 C LYS A 8 -7.634 -5.390 -0.971 1.00 0.00 C ATOM 118 O LYS A 8 -7.645 -5.231 0.247 1.00 0.00 O ATOM 119 CB LYS A 8 -6.151 -7.411 -1.020 1.00 0.00 C ATOM 120 CG LYS A 8 -4.717 -7.930 -1.221 1.00 0.00 C ATOM 121 CD LYS A 8 -4.261 -7.883 -2.673 1.00 0.00 C ATOM 122 CE LYS A 8 -2.805 -8.300 -2.795 1.00 0.00 C ATOM 123 NZ LYS A 8 -2.243 -7.955 -4.121 1.00 0.00 N ATOM 0 H LYS A 8 -4.868 -5.215 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.635 -6.195 -2.712 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.353 -7.355 0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.846 -8.139 -1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.034 -7.337 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.655 -8.957 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.885 -8.543 -3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.389 -6.875 -3.067 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.221 -7.812 -2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.720 -9.374 -2.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.310 -8.401 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.880 -8.298 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.144 -6.923 -4.198 1.00 0.00 H new ATOM 137 N SER A 9 -8.568 -4.947 -1.743 1.00 0.00 N ATOM 138 CA SER A 9 -9.740 -4.280 -1.248 1.00 0.00 C ATOM 139 C SER A 9 -10.818 -4.463 -2.290 1.00 0.00 C ATOM 140 O SER A 9 -10.643 -5.253 -3.214 1.00 0.00 O ATOM 141 CB SER A 9 -9.447 -2.771 -1.091 1.00 0.00 C ATOM 142 OG SER A 9 -8.284 -2.528 -0.309 1.00 0.00 O ATOM 0 H SER A 9 -8.544 -5.037 -2.759 1.00 0.00 H new ATOM 0 HA SER A 9 -10.042 -4.685 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.320 -2.323 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.304 -2.283 -0.626 1.00 0.00 H new ATOM 0 HG SER A 9 -7.485 -2.699 -0.850 1.00 0.00 H new ATOM 148 N TYR A 10 -11.904 -3.761 -2.152 1.00 0.00 N ATOM 149 CA TYR A 10 -12.919 -3.743 -3.159 1.00 0.00 C ATOM 150 C TYR A 10 -13.489 -2.326 -3.211 1.00 0.00 C ATOM 151 O TYR A 10 -14.192 -1.914 -2.302 1.00 0.00 O ATOM 152 CB TYR A 10 -14.019 -4.779 -2.867 1.00 0.00 C ATOM 153 CG TYR A 10 -15.084 -4.867 -3.944 1.00 0.00 C ATOM 154 CD1 TYR A 10 -14.834 -5.534 -5.135 1.00 0.00 C ATOM 155 CD2 TYR A 10 -16.332 -4.278 -3.771 1.00 0.00 C ATOM 156 CE1 TYR A 10 -15.796 -5.615 -6.123 1.00 0.00 C ATOM 157 CE2 TYR A 10 -17.299 -4.354 -4.754 1.00 0.00 C ATOM 158 CZ TYR A 10 -17.026 -5.023 -5.928 1.00 0.00 C ATOM 159 OH TYR A 10 -17.984 -5.099 -6.912 1.00 0.00 O ATOM 0 H TYR A 10 -12.110 -3.184 -1.336 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.494 -4.014 -4.125 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.558 -5.759 -2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.495 -4.531 -1.919 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.871 -5.997 -5.292 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.548 -3.752 -2.853 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -15.586 -6.139 -7.043 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.264 -3.892 -4.604 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.794 -4.632 -6.617 1.00 0.00 H new ATOM 169 N PRO A 11 -13.114 -1.536 -4.225 1.00 0.00 N ATOM 170 CA PRO A 11 -12.181 -1.955 -5.258 1.00 0.00 C ATOM 171 C PRO A 11 -10.713 -1.978 -4.779 1.00 0.00 C ATOM 172 O PRO A 11 -10.315 -1.190 -3.893 1.00 0.00 O ATOM 173 CB PRO A 11 -12.347 -0.913 -6.362 1.00 0.00 C ATOM 174 CG PRO A 11 -13.504 -0.061 -5.948 1.00 0.00 C ATOM 175 CD PRO A 11 -13.587 -0.176 -4.455 1.00 0.00 C ATOM 0 HA PRO A 11 -12.395 -2.975 -5.576 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.442 -0.316 -6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.537 -1.389 -7.324 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.354 0.975 -6.252 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.427 -0.401 -6.418 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.962 0.563 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.604 -0.032 -4.091 1.00 0.00 H new ATOM 183 N PRO A 12 -9.926 -2.920 -5.307 1.00 0.00 N ATOM 184 CA PRO A 12 -8.500 -3.026 -5.013 1.00 0.00 C ATOM 185 C PRO A 12 -7.717 -1.920 -5.738 1.00 0.00 C ATOM 186 O PRO A 12 -8.189 -1.382 -6.748 1.00 0.00 O ATOM 187 CB PRO A 12 -8.108 -4.422 -5.514 1.00 0.00 C ATOM 188 CG PRO A 12 -9.326 -5.021 -6.153 1.00 0.00 C ATOM 189 CD PRO A 12 -10.374 -3.948 -6.241 1.00 0.00 C ATOM 0 HA PRO A 12 -8.276 -2.901 -3.954 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.289 -4.358 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.761 -5.044 -4.689 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.087 -5.404 -7.145 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.690 -5.863 -5.565 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.455 -3.555 -7.254 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.357 -4.331 -5.968 1.00 0.00 H new ATOM 197 N LYS A 13 -6.547 -1.575 -5.233 1.00 0.00 N ATOM 198 CA LYS A 13 -5.839 -0.395 -5.739 1.00 0.00 C ATOM 199 C LYS A 13 -4.295 -0.499 -5.585 1.00 0.00 C ATOM 200 O LYS A 13 -3.818 -0.873 -4.522 1.00 0.00 O ATOM 201 CB LYS A 13 -6.417 0.773 -4.937 1.00 0.00 C ATOM 202 CG LYS A 13 -5.674 2.098 -4.905 1.00 0.00 C ATOM 203 CD LYS A 13 -5.558 2.785 -6.241 1.00 0.00 C ATOM 204 CE LYS A 13 -5.009 4.199 -6.052 1.00 0.00 C ATOM 205 NZ LYS A 13 -3.773 4.213 -5.235 1.00 0.00 N ATOM 0 H LYS A 13 -6.067 -2.079 -4.487 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.986 -0.275 -6.812 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.418 0.969 -5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.531 0.437 -3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.181 2.767 -4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.672 1.928 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.900 2.215 -6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.534 2.826 -6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.803 4.641 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.766 4.820 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.389 5.179 -5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.992 3.895 -4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.070 3.575 -5.659 1.00 0.00 H new ATOM 219 N PRO A 14 -3.488 -0.187 -6.651 1.00 0.00 N ATOM 220 CA PRO A 14 -2.010 -0.108 -6.524 1.00 0.00 C ATOM 221 C PRO A 14 -1.667 0.917 -5.440 1.00 0.00 C ATOM 222 O PRO A 14 -2.249 2.017 -5.454 1.00 0.00 O ATOM 223 CB PRO A 14 -1.558 0.387 -7.912 1.00 0.00 C ATOM 224 CG PRO A 14 -2.793 0.913 -8.570 1.00 0.00 C ATOM 225 CD PRO A 14 -3.924 0.090 -8.034 1.00 0.00 C ATOM 0 HA PRO A 14 -1.532 -1.047 -6.246 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.799 1.164 -7.823 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.118 -0.423 -8.494 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.937 1.969 -8.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.726 0.826 -9.654 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.869 0.632 -8.061 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.066 -0.827 -8.606 1.00 0.00 H new ATOM 233 N CYS A 15 -0.749 0.600 -4.508 1.00 0.00 N ATOM 234 CA CYS A 15 -0.603 1.458 -3.333 1.00 0.00 C ATOM 235 C CYS A 15 -0.006 2.800 -3.625 1.00 0.00 C ATOM 236 O CYS A 15 1.179 2.961 -3.869 1.00 0.00 O ATOM 237 CB CYS A 15 0.056 0.781 -2.151 1.00 0.00 C ATOM 238 SG CYS A 15 1.804 0.344 -2.347 1.00 0.00 S ATOM 0 H CYS A 15 -0.126 -0.207 -4.545 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.632 1.651 -3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.038 1.437 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.500 -0.128 -1.924 1.00 0.00 H new ATOM 243 N PHE A 16 -0.871 3.742 -3.621 1.00 0.00 N ATOM 244 CA PHE A 16 -0.556 5.143 -3.875 1.00 0.00 C ATOM 245 C PHE A 16 -1.544 5.983 -3.124 1.00 0.00 C ATOM 246 O PHE A 16 -2.631 6.252 -3.649 1.00 0.00 O ATOM 247 CB PHE A 16 -0.598 5.521 -5.385 1.00 0.00 C ATOM 248 CG PHE A 16 0.450 4.869 -6.251 1.00 0.00 C ATOM 249 CD1 PHE A 16 1.759 5.325 -6.235 1.00 0.00 C ATOM 250 CD2 PHE A 16 0.124 3.811 -7.084 1.00 0.00 C ATOM 251 CE1 PHE A 16 2.722 4.737 -7.030 1.00 0.00 C ATOM 252 CE2 PHE A 16 1.084 3.218 -7.881 1.00 0.00 C ATOM 253 CZ PHE A 16 2.385 3.682 -7.854 1.00 0.00 C ATOM 0 H PHE A 16 -1.861 3.579 -3.437 1.00 0.00 H new ATOM 0 HA PHE A 16 0.466 5.321 -3.541 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.581 5.262 -5.778 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.494 6.602 -5.473 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.029 6.150 -5.593 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.892 3.446 -7.111 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.738 5.102 -7.007 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.818 2.393 -8.525 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.137 3.220 -8.476 1.00 0.00 H new ATOM 263 N VAL A 17 -1.206 6.267 -1.853 1.00 0.00 N ATOM 264 CA VAL A 17 -2.018 7.064 -0.866 1.00 0.00 C ATOM 265 C VAL A 17 -3.424 6.450 -0.629 1.00 0.00 C ATOM 266 O VAL A 17 -4.286 7.023 0.027 1.00 0.00 O ATOM 267 CB VAL A 17 -2.073 8.619 -1.190 1.00 0.00 C ATOM 268 CG1 VAL A 17 -3.014 8.982 -2.338 1.00 0.00 C ATOM 269 CG2 VAL A 17 -2.369 9.451 0.058 1.00 0.00 C ATOM 0 H VAL A 17 -0.326 5.942 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.481 6.992 0.080 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.072 8.873 -1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.995 10.060 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.691 8.476 -3.247 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.028 8.670 -2.090 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.398 10.508 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.332 9.155 0.473 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.588 9.285 0.800 1.00 0.00 H new ATOM 279 N ARG A 18 -3.568 5.247 -1.106 1.00 0.00 N ATOM 280 CA ARG A 18 -4.767 4.471 -1.065 1.00 0.00 C ATOM 281 C ARG A 18 -4.359 3.200 -1.746 1.00 0.00 C ATOM 282 O ARG A 18 -3.640 3.308 -2.788 1.00 0.00 O ATOM 283 CB ARG A 18 -5.909 5.191 -1.852 1.00 0.00 C ATOM 284 CG ARG A 18 -7.375 4.813 -1.492 1.00 0.00 C ATOM 285 CD ARG A 18 -7.926 3.529 -2.147 1.00 0.00 C ATOM 286 NE ARG A 18 -7.329 2.285 -1.659 1.00 0.00 N ATOM 287 CZ ARG A 18 -7.914 1.081 -1.668 1.00 0.00 C ATOM 288 NH1 ARG A 18 -9.114 0.912 -2.242 1.00 0.00 N ATOM 289 NH2 ARG A 18 -7.273 0.049 -1.155 1.00 0.00 N ATOM 290 OXT ARG A 18 -4.730 2.128 -1.290 1.00 0.00 O ATOM 0 H ARG A 18 -2.800 4.754 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.155 4.312 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.793 6.265 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.762 4.995 -2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.445 4.703 -0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.022 5.645 -1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.003 3.488 -1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.770 3.592 -3.224 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.384 2.340 -1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.588 1.704 -2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.553 -0.009 -2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.342 0.173 -0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.708 -0.873 -1.156 1.00 0.00 H new TER 304 ARG A 18