USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -131:sc= 0.36 (180deg=0) USER MOD Single : A 1 SER OG : rot -160:sc=-0.00809 USER MOD Single : A 3 SER OG : rot 180:sc= 0.119 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0981) USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 1.2 (180deg=1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0015 K(o=-0.0015,f=-2.1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.299 0.695 -0.978 1.00 0.00 N ATOM 2 CA SER A 1 2.668 2.005 -1.228 1.00 0.00 C ATOM 3 C SER A 1 2.318 2.217 -2.712 1.00 0.00 C ATOM 4 O SER A 1 3.215 2.312 -3.553 1.00 0.00 O ATOM 5 CB SER A 1 3.591 3.141 -0.767 1.00 0.00 C ATOM 6 OG SER A 1 3.850 3.041 0.621 1.00 0.00 O ATOM 0 H1 SER A 1 2.825 0.228 -0.179 1.00 0.00 H new ATOM 0 HA SER A 1 1.740 2.016 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.529 3.102 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.130 4.104 -0.988 1.00 0.00 H new ATOM 0 HG SER A 1 4.157 3.908 0.960 1.00 0.00 H new ATOM 12 N GLY A 2 1.024 2.290 -3.051 1.00 0.00 N ATOM 13 CA GLY A 2 0.530 2.405 -4.435 1.00 0.00 C ATOM 14 C GLY A 2 0.153 3.822 -4.889 1.00 0.00 C ATOM 15 O GLY A 2 -0.151 4.020 -6.067 1.00 0.00 O ATOM 0 H GLY A 2 0.274 2.271 -2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.295 2.019 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.344 1.763 -4.544 1.00 0.00 H new ATOM 19 N SER A 3 0.172 4.809 -3.986 1.00 0.00 N ATOM 20 CA SER A 3 -0.109 6.224 -4.277 1.00 0.00 C ATOM 21 C SER A 3 0.728 7.163 -3.404 1.00 0.00 C ATOM 22 O SER A 3 0.754 7.034 -2.179 1.00 0.00 O ATOM 23 CB SER A 3 -1.598 6.517 -4.062 1.00 0.00 C ATOM 24 OG SER A 3 -1.879 7.874 -4.379 1.00 0.00 O ATOM 0 H SER A 3 0.389 4.643 -3.003 1.00 0.00 H new ATOM 0 HA SER A 3 0.159 6.404 -5.318 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.200 5.857 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.871 6.313 -3.027 1.00 0.00 H new ATOM 0 HG SER A 3 -2.833 8.052 -4.240 1.00 0.00 H new ATOM 30 N ASP A 4 1.384 8.144 -4.031 1.00 0.00 N ATOM 31 CA ASP A 4 2.060 9.267 -3.362 1.00 0.00 C ATOM 32 C ASP A 4 1.083 10.287 -2.727 1.00 0.00 C ATOM 33 O ASP A 4 1.501 11.131 -1.931 1.00 0.00 O ATOM 34 CB ASP A 4 3.006 9.959 -4.355 1.00 0.00 C ATOM 35 CG ASP A 4 2.259 10.702 -5.479 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.794 10.038 -6.438 1.00 0.00 O ATOM 37 OD2 ASP A 4 2.140 11.948 -5.412 1.00 0.00 O ATOM 0 H ASP A 4 1.463 8.183 -5.047 1.00 0.00 H new ATOM 0 HA ASP A 4 2.630 8.851 -2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.636 10.666 -3.816 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.668 9.214 -4.797 1.00 0.00 H new ATOM 42 N GLY A 5 -0.218 10.191 -3.035 1.00 0.00 N ATOM 43 CA GLY A 5 -1.295 11.002 -2.447 1.00 0.00 C ATOM 44 C GLY A 5 -1.798 10.508 -1.080 1.00 0.00 C ATOM 45 O GLY A 5 -2.700 11.119 -0.499 1.00 0.00 O ATOM 0 H GLY A 5 -0.562 9.523 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.942 12.028 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.135 11.025 -3.141 1.00 0.00 H new ATOM 49 N GLY A 6 -1.231 9.416 -0.560 1.00 0.00 N ATOM 50 CA GLY A 6 -1.519 8.818 0.748 1.00 0.00 C ATOM 51 C GLY A 6 -0.276 8.180 1.385 1.00 0.00 C ATOM 52 O GLY A 6 0.853 8.425 0.950 1.00 0.00 O ATOM 0 H GLY A 6 -0.517 8.895 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.914 9.584 1.416 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.296 8.061 0.636 1.00 0.00 H new ATOM 56 N VAL A 7 -0.474 7.419 2.468 1.00 0.00 N ATOM 57 CA VAL A 7 0.596 6.729 3.217 1.00 0.00 C ATOM 58 C VAL A 7 0.282 5.257 3.476 1.00 0.00 C ATOM 59 O VAL A 7 -0.877 4.855 3.592 1.00 0.00 O ATOM 60 CB VAL A 7 0.906 7.419 4.564 1.00 0.00 C ATOM 61 CG1 VAL A 7 1.514 8.810 4.343 1.00 0.00 C ATOM 62 CG2 VAL A 7 -0.316 7.563 5.483 1.00 0.00 C ATOM 0 H VAL A 7 -1.402 7.259 2.861 1.00 0.00 H new ATOM 0 HA VAL A 7 1.474 6.789 2.574 1.00 0.00 H new ATOM 0 HB VAL A 7 1.619 6.761 5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.722 9.273 5.307 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.441 8.716 3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.811 9.430 3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.019 8.056 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.079 8.159 4.983 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.718 6.576 5.711 1.00 0.00 H new ATOM 72 N CYS A 8 1.336 4.457 3.617 1.00 0.00 N ATOM 73 CA CYS A 8 1.286 3.086 4.109 1.00 0.00 C ATOM 74 C CYS A 8 2.517 2.817 5.013 1.00 0.00 C ATOM 75 O CYS A 8 3.617 3.260 4.671 1.00 0.00 O ATOM 76 CB CYS A 8 1.223 2.103 2.931 1.00 0.00 C ATOM 77 SG CYS A 8 1.232 0.386 3.472 1.00 0.00 S ATOM 0 H CYS A 8 2.282 4.758 3.383 1.00 0.00 H new ATOM 0 HA CYS A 8 0.386 2.941 4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.321 2.294 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.071 2.278 2.269 1.00 0.00 H new ATOM 82 N PRO A 9 2.371 2.080 6.134 1.00 0.00 N ATOM 83 CA PRO A 9 3.462 1.600 6.999 1.00 0.00 C ATOM 84 C PRO A 9 4.604 0.775 6.360 1.00 0.00 C ATOM 85 O PRO A 9 5.595 0.506 7.042 1.00 0.00 O ATOM 86 CB PRO A 9 2.757 0.762 8.073 1.00 0.00 C ATOM 87 CG PRO A 9 1.405 1.446 8.226 1.00 0.00 C ATOM 88 CD PRO A 9 1.086 1.872 6.796 1.00 0.00 C ATOM 0 HA PRO A 9 4.002 2.480 7.349 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.648 -0.278 7.764 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.314 0.759 9.010 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.650 0.768 8.625 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.456 2.300 8.902 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.504 1.107 6.283 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.491 2.785 6.786 1.00 0.00 H new ATOM 96 N LYS A 10 4.498 0.365 5.084 1.00 0.00 N ATOM 97 CA LYS A 10 5.469 -0.464 4.325 1.00 0.00 C ATOM 98 C LYS A 10 5.916 -1.739 5.063 1.00 0.00 C ATOM 99 O LYS A 10 7.096 -2.095 5.100 1.00 0.00 O ATOM 100 CB LYS A 10 6.667 0.387 3.847 1.00 0.00 C ATOM 101 CG LYS A 10 6.264 1.601 3.000 1.00 0.00 C ATOM 102 CD LYS A 10 7.498 2.417 2.588 1.00 0.00 C ATOM 103 CE LYS A 10 7.109 3.732 1.899 1.00 0.00 C ATOM 104 NZ LYS A 10 6.471 4.691 2.842 1.00 0.00 N ATOM 0 H LYS A 10 3.688 0.614 4.516 1.00 0.00 H new ATOM 0 HA LYS A 10 4.937 -0.826 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.226 0.732 4.717 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.340 -0.243 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.730 1.267 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.578 2.232 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.101 2.633 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.118 1.824 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.998 4.189 1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.424 3.522 1.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.394 5.624 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.522 4.350 3.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.051 4.770 3.702 1.00 0.00 H new ATOM 118 N ILE A 11 4.941 -2.438 5.637 1.00 0.00 N ATOM 119 CA ILE A 11 5.105 -3.724 6.323 1.00 0.00 C ATOM 120 C ILE A 11 5.204 -4.877 5.315 1.00 0.00 C ATOM 121 O ILE A 11 4.585 -4.856 4.249 1.00 0.00 O ATOM 122 CB ILE A 11 3.952 -3.961 7.332 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.546 -3.782 6.706 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.162 -3.034 8.543 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.393 -4.185 7.636 1.00 0.00 C ATOM 0 H ILE A 11 3.974 -2.114 5.639 1.00 0.00 H new ATOM 0 HA ILE A 11 6.040 -3.692 6.883 1.00 0.00 H new ATOM 0 HB ILE A 11 3.985 -5.002 7.653 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.418 -2.739 6.417 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.488 -4.375 5.793 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.358 -3.188 9.263 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.119 -3.261 9.013 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.157 -1.996 8.211 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.443 -4.031 7.125 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.493 -5.236 7.906 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.423 -3.575 8.539 1.00 0.00 H new ATOM 137 N LEU A 12 5.953 -5.920 5.680 1.00 0.00 N ATOM 138 CA LEU A 12 6.163 -7.152 4.900 1.00 0.00 C ATOM 139 C LEU A 12 4.954 -8.113 5.028 1.00 0.00 C ATOM 140 O LEU A 12 5.096 -9.318 5.248 1.00 0.00 O ATOM 141 CB LEU A 12 7.500 -7.821 5.301 1.00 0.00 C ATOM 142 CG LEU A 12 8.777 -7.126 4.778 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.089 -5.789 5.456 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.978 -8.044 5.014 1.00 0.00 C ATOM 0 H LEU A 12 6.455 -5.934 6.568 1.00 0.00 H new ATOM 0 HA LEU A 12 6.234 -6.890 3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.552 -7.865 6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.494 -8.849 4.940 1.00 0.00 H new ATOM 0 HG LEU A 12 8.594 -6.927 3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.000 -5.369 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.262 -5.098 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.228 -5.947 6.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.883 -7.560 4.647 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.080 -8.243 6.081 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.828 -8.984 4.482 1.00 0.00 H new ATOM 156 N LYS A 13 3.740 -7.572 4.894 1.00 0.00 N ATOM 157 CA LYS A 13 2.471 -8.309 4.906 1.00 0.00 C ATOM 158 C LYS A 13 2.207 -8.934 3.533 1.00 0.00 C ATOM 159 O LYS A 13 1.943 -8.218 2.564 1.00 0.00 O ATOM 160 CB LYS A 13 1.353 -7.356 5.359 1.00 0.00 C ATOM 161 CG LYS A 13 0.053 -8.115 5.659 1.00 0.00 C ATOM 162 CD LYS A 13 -1.001 -7.179 6.274 1.00 0.00 C ATOM 163 CE LYS A 13 -2.206 -7.955 6.826 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.977 -8.635 5.754 1.00 0.00 N ATOM 0 H LYS A 13 3.608 -6.568 4.769 1.00 0.00 H new ATOM 0 HA LYS A 13 2.511 -9.137 5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.673 -6.815 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.171 -6.613 4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.337 -8.554 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.258 -8.938 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.546 -6.597 7.076 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.341 -6.470 5.519 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.859 -8.695 7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.862 -7.270 7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.790 -9.131 6.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.317 -7.929 5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.365 -9.321 5.268 1.00 0.00 H new ATOM 178 N LYS A 14 2.321 -10.261 3.425 1.00 0.00 N ATOM 179 CA LYS A 14 1.947 -11.023 2.225 1.00 0.00 C ATOM 180 C LYS A 14 0.444 -10.905 1.950 1.00 0.00 C ATOM 181 O LYS A 14 -0.367 -10.831 2.877 1.00 0.00 O ATOM 182 CB LYS A 14 2.414 -12.488 2.337 1.00 0.00 C ATOM 183 CG LYS A 14 1.769 -13.287 3.483 1.00 0.00 C ATOM 184 CD LYS A 14 2.356 -14.703 3.552 1.00 0.00 C ATOM 185 CE LYS A 14 1.717 -15.484 4.705 1.00 0.00 C ATOM 186 NZ LYS A 14 2.273 -16.859 4.806 1.00 0.00 N ATOM 0 H LYS A 14 2.681 -10.847 4.179 1.00 0.00 H new ATOM 0 HA LYS A 14 2.460 -10.593 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.202 -12.995 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.496 -12.500 2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.934 -12.773 4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.691 -13.341 3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.182 -15.223 2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.436 -14.651 3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.884 -14.953 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.638 -15.537 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.819 -17.360 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.091 -17.373 3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.298 -16.808 4.972 1.00 0.00 H new ATOM 200 N CYS A 15 0.081 -10.877 0.675 1.00 0.00 N ATOM 201 CA CYS A 15 -1.294 -10.660 0.201 1.00 0.00 C ATOM 202 C CYS A 15 -1.646 -11.405 -1.102 1.00 0.00 C ATOM 203 O CYS A 15 -0.788 -12.000 -1.764 1.00 0.00 O ATOM 204 CB CYS A 15 -1.493 -9.147 0.032 1.00 0.00 C ATOM 205 SG CYS A 15 -0.341 -8.381 -1.137 1.00 0.00 S ATOM 0 H CYS A 15 0.748 -11.007 -0.086 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.973 -11.077 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.513 -8.960 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.383 -8.665 1.004 1.00 0.00 H new ATOM 210 N ARG A 16 -2.928 -11.337 -1.485 1.00 0.00 N ATOM 211 CA ARG A 16 -3.511 -11.820 -2.755 1.00 0.00 C ATOM 212 C ARG A 16 -4.447 -10.797 -3.423 1.00 0.00 C ATOM 213 O ARG A 16 -4.754 -10.942 -4.609 1.00 0.00 O ATOM 214 CB ARG A 16 -4.260 -13.146 -2.516 1.00 0.00 C ATOM 215 CG ARG A 16 -3.336 -14.292 -2.075 1.00 0.00 C ATOM 216 CD ARG A 16 -4.118 -15.606 -1.963 1.00 0.00 C ATOM 217 NE ARG A 16 -3.239 -16.720 -1.556 1.00 0.00 N ATOM 218 CZ ARG A 16 -3.584 -17.985 -1.390 1.00 0.00 C ATOM 219 NH1 ARG A 16 -4.806 -18.403 -1.575 1.00 0.00 N ATOM 220 NH2 ARG A 16 -2.698 -18.869 -1.030 1.00 0.00 N ATOM 0 H ARG A 16 -3.635 -10.917 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.680 -11.976 -3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.025 -12.992 -1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.775 -13.435 -3.432 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.523 -14.407 -2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.882 -14.050 -1.114 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.923 -15.492 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.583 -15.838 -2.921 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.260 -16.489 -1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.533 -17.745 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.035 -19.387 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.730 -18.587 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.972 -19.843 -0.904 1.00 0.00 H new ATOM 234 N ARG A 17 -4.878 -9.759 -2.695 1.00 0.00 N ATOM 235 CA ARG A 17 -5.750 -8.651 -3.148 1.00 0.00 C ATOM 236 C ARG A 17 -5.350 -7.338 -2.475 1.00 0.00 C ATOM 237 O ARG A 17 -4.707 -7.353 -1.430 1.00 0.00 O ATOM 238 CB ARG A 17 -7.225 -8.996 -2.851 1.00 0.00 C ATOM 239 CG ARG A 17 -7.493 -9.114 -1.341 1.00 0.00 C ATOM 240 CD ARG A 17 -8.911 -9.546 -0.970 1.00 0.00 C ATOM 241 NE ARG A 17 -9.152 -10.957 -1.305 1.00 0.00 N ATOM 242 CZ ARG A 17 -8.727 -12.024 -0.645 1.00 0.00 C ATOM 243 NH1 ARG A 17 -7.946 -11.958 0.399 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.091 -13.212 -1.036 1.00 0.00 N ATOM 0 H ARG A 17 -4.616 -9.658 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.630 -8.522 -4.224 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.870 -8.227 -3.275 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.484 -9.935 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.788 -9.829 -0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.289 -8.150 -0.874 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.071 -9.392 0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.632 -8.919 -1.494 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.710 -11.135 -2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.632 -11.051 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.649 -12.813 0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.701 -13.317 -1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.766 -14.037 -0.531 1.00 0.00 H new ATOM 258 N ASP A 18 -5.793 -6.201 -3.005 1.00 0.00 N ATOM 259 CA ASP A 18 -5.482 -4.888 -2.412 1.00 0.00 C ATOM 260 C ASP A 18 -6.190 -4.663 -1.062 1.00 0.00 C ATOM 261 O ASP A 18 -5.710 -3.890 -0.230 1.00 0.00 O ATOM 262 CB ASP A 18 -5.839 -3.761 -3.390 1.00 0.00 C ATOM 263 CG ASP A 18 -5.148 -3.929 -4.752 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.904 -4.072 -4.772 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.847 -3.925 -5.792 1.00 0.00 O ATOM 0 H ASP A 18 -6.370 -6.155 -3.845 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.410 -4.876 -2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.919 -3.737 -3.534 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.554 -2.803 -2.956 1.00 0.00 H new ATOM 270 N SER A 19 -7.293 -5.379 -0.807 1.00 0.00 N ATOM 271 CA SER A 19 -8.047 -5.325 0.457 1.00 0.00 C ATOM 272 C SER A 19 -7.288 -5.948 1.640 1.00 0.00 C ATOM 273 O SER A 19 -7.639 -5.714 2.796 1.00 0.00 O ATOM 274 CB SER A 19 -9.400 -6.038 0.316 1.00 0.00 C ATOM 275 OG SER A 19 -10.087 -5.641 -0.863 1.00 0.00 O ATOM 0 H SER A 19 -7.696 -6.025 -1.485 1.00 0.00 H new ATOM 0 HA SER A 19 -8.193 -4.266 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.242 -7.116 0.299 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.018 -5.820 1.187 1.00 0.00 H new ATOM 0 HG SER A 19 -10.942 -6.117 -0.919 1.00 0.00 H new ATOM 281 N ASP A 20 -6.232 -6.722 1.366 1.00 0.00 N ATOM 282 CA ASP A 20 -5.329 -7.295 2.374 1.00 0.00 C ATOM 283 C ASP A 20 -4.373 -6.254 2.992 1.00 0.00 C ATOM 284 O ASP A 20 -3.719 -6.557 3.992 1.00 0.00 O ATOM 285 CB ASP A 20 -4.485 -8.393 1.708 1.00 0.00 C ATOM 286 CG ASP A 20 -5.267 -9.629 1.242 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.406 -9.887 1.700 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.711 -10.361 0.393 1.00 0.00 O ATOM 0 H ASP A 20 -5.974 -6.975 0.412 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.950 -7.687 3.179 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.972 -7.963 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.716 -8.714 2.411 1.00 0.00 H new ATOM 293 N CYS A 21 -4.273 -5.049 2.419 1.00 0.00 N ATOM 294 CA CYS A 21 -3.248 -4.054 2.747 1.00 0.00 C ATOM 295 C CYS A 21 -3.804 -2.772 3.415 1.00 0.00 C ATOM 296 O CYS A 21 -4.922 -2.349 3.099 1.00 0.00 O ATOM 297 CB CYS A 21 -2.497 -3.716 1.454 1.00 0.00 C ATOM 298 SG CYS A 21 -1.696 -5.132 0.650 1.00 0.00 S ATOM 0 H CYS A 21 -4.919 -4.732 1.696 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.581 -4.487 3.493 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.197 -3.264 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.739 -2.965 1.676 1.00 0.00 H new ATOM 303 N PRO A 22 -3.036 -2.126 4.320 1.00 0.00 N ATOM 304 CA PRO A 22 -3.456 -0.906 5.018 1.00 0.00 C ATOM 305 C PRO A 22 -3.276 0.373 4.178 1.00 0.00 C ATOM 306 O PRO A 22 -2.466 0.425 3.249 1.00 0.00 O ATOM 307 CB PRO A 22 -2.577 -0.862 6.275 1.00 0.00 C ATOM 308 CG PRO A 22 -1.270 -1.496 5.804 1.00 0.00 C ATOM 309 CD PRO A 22 -1.744 -2.575 4.833 1.00 0.00 C ATOM 0 HA PRO A 22 -4.523 -0.936 5.239 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.427 0.159 6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.022 -1.420 7.098 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.622 -0.769 5.315 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.705 -1.920 6.634 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.029 -2.709 4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.839 -3.537 5.337 1.00 0.00 H new ATOM 317 N GLY A 23 -3.987 1.439 4.561 1.00 0.00 N ATOM 318 CA GLY A 23 -3.904 2.797 4.003 1.00 0.00 C ATOM 319 C GLY A 23 -3.837 2.863 2.469 1.00 0.00 C ATOM 320 O GLY A 23 -4.767 2.444 1.777 1.00 0.00 O ATOM 0 H GLY A 23 -4.675 1.376 5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.771 3.366 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.022 3.289 4.412 1.00 0.00 H new ATOM 324 N ALA A 24 -2.735 3.408 1.946 1.00 0.00 N ATOM 325 CA ALA A 24 -2.463 3.601 0.518 1.00 0.00 C ATOM 326 C ALA A 24 -1.642 2.461 -0.119 1.00 0.00 C ATOM 327 O ALA A 24 -1.287 2.549 -1.298 1.00 0.00 O ATOM 328 CB ALA A 24 -1.769 4.957 0.338 1.00 0.00 C ATOM 0 H ALA A 24 -1.972 3.743 2.534 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.416 3.585 -0.011 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.558 5.120 -0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.420 5.751 0.705 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.835 4.965 0.900 1.00 0.00 H new ATOM 334 N CYS A 25 -1.308 1.398 0.625 1.00 0.00 N ATOM 335 CA CYS A 25 -0.733 0.202 0.021 1.00 0.00 C ATOM 336 C CYS A 25 -1.709 -0.502 -0.937 1.00 0.00 C ATOM 337 O CYS A 25 -2.929 -0.500 -0.766 1.00 0.00 O ATOM 338 CB CYS A 25 -0.202 -0.803 1.058 1.00 0.00 C ATOM 339 SG CYS A 25 1.462 -0.579 1.730 1.00 0.00 S ATOM 0 H CYS A 25 -1.427 1.347 1.637 1.00 0.00 H new ATOM 0 HA CYS A 25 0.117 0.563 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.897 -0.807 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.243 -1.794 0.606 1.00 0.00 H new ATOM 344 N ILE A 26 -1.106 -1.179 -1.909 1.00 0.00 N ATOM 345 CA ILE A 26 -1.699 -2.132 -2.854 1.00 0.00 C ATOM 346 C ILE A 26 -0.994 -3.480 -2.687 1.00 0.00 C ATOM 347 O ILE A 26 0.100 -3.541 -2.120 1.00 0.00 O ATOM 348 CB ILE A 26 -1.550 -1.621 -4.307 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.078 -1.313 -4.673 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.461 -0.398 -4.518 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.192 -1.276 -6.180 1.00 0.00 C ATOM 0 H ILE A 26 -0.105 -1.069 -2.074 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.764 -2.242 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.865 -2.415 -4.984 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.200 -0.352 -4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.565 -2.066 -4.217 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.356 -0.038 -5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.498 -0.681 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.175 0.393 -3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.245 -1.055 -6.356 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.053 -2.244 -6.617 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.423 -0.503 -6.641 1.00 0.00 H new ATOM 363 N CYS A 27 -1.576 -4.556 -3.207 1.00 0.00 N ATOM 364 CA CYS A 27 -0.889 -5.839 -3.309 1.00 0.00 C ATOM 365 C CYS A 27 -0.019 -5.844 -4.574 1.00 0.00 C ATOM 366 O CYS A 27 -0.517 -5.956 -5.699 1.00 0.00 O ATOM 367 CB CYS A 27 -1.906 -6.978 -3.264 1.00 0.00 C ATOM 368 SG CYS A 27 -1.157 -8.599 -2.990 1.00 0.00 S ATOM 0 H CYS A 27 -2.530 -4.564 -3.567 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.222 -5.992 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.627 -6.780 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.461 -6.996 -4.202 1.00 0.00 H new ATOM 373 N ARG A 28 1.286 -5.626 -4.385 1.00 0.00 N ATOM 374 CA ARG A 28 2.309 -5.503 -5.429 1.00 0.00 C ATOM 375 C ARG A 28 2.503 -6.835 -6.174 1.00 0.00 C ATOM 376 O ARG A 28 2.017 -7.891 -5.761 1.00 0.00 O ATOM 377 CB ARG A 28 3.632 -5.034 -4.781 1.00 0.00 C ATOM 378 CG ARG A 28 3.554 -3.697 -4.017 1.00 0.00 C ATOM 379 CD ARG A 28 3.429 -2.470 -4.930 1.00 0.00 C ATOM 380 NE ARG A 28 4.690 -2.193 -5.648 1.00 0.00 N ATOM 381 CZ ARG A 28 4.933 -2.250 -6.946 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.014 -2.544 -7.825 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.130 -2.014 -7.396 1.00 0.00 N ATOM 0 H ARG A 28 1.679 -5.525 -3.449 1.00 0.00 H new ATOM 0 HA ARG A 28 1.985 -4.767 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.975 -5.807 -4.093 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.388 -4.944 -5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.699 -3.724 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.445 -3.589 -3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.628 -2.633 -5.651 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.150 -1.600 -4.335 1.00 0.00 H new ATOM 0 HE ARG A 28 5.480 -1.921 -5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.061 -2.742 -7.520 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.249 -2.576 -8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.883 -1.785 -6.747 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.316 -2.058 -8.398 1.00 0.00 H new ATOM 397 N GLY A 29 3.268 -6.797 -7.265 1.00 0.00 N ATOM 398 CA GLY A 29 3.465 -7.924 -8.190 1.00 0.00 C ATOM 399 C GLY A 29 4.254 -9.102 -7.601 1.00 0.00 C ATOM 400 O GLY A 29 4.189 -10.218 -8.119 1.00 0.00 O ATOM 0 H GLY A 29 3.784 -5.961 -7.541 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.489 -8.284 -8.517 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.985 -7.563 -9.077 1.00 0.00 H new ATOM 404 N ASN A 30 4.975 -8.867 -6.500 1.00 0.00 N ATOM 405 CA ASN A 30 5.683 -9.887 -5.715 1.00 0.00 C ATOM 406 C ASN A 30 4.790 -10.649 -4.703 1.00 0.00 C ATOM 407 O ASN A 30 5.271 -11.583 -4.056 1.00 0.00 O ATOM 408 CB ASN A 30 6.894 -9.230 -5.022 1.00 0.00 C ATOM 409 CG ASN A 30 6.539 -8.360 -3.827 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.444 -7.832 -3.705 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.453 -8.180 -2.902 1.00 0.00 N ATOM 0 H ASN A 30 5.086 -7.929 -6.116 1.00 0.00 H new ATOM 0 HA ASN A 30 6.017 -10.657 -6.410 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.579 -10.013 -4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.429 -8.623 -5.752 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.247 -7.602 -2.087 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.369 -8.618 -2.998 1.00 0.00 H new ATOM 418 N GLY A 31 3.513 -10.273 -4.545 1.00 0.00 N ATOM 419 CA GLY A 31 2.573 -10.905 -3.608 1.00 0.00 C ATOM 420 C GLY A 31 2.610 -10.348 -2.177 1.00 0.00 C ATOM 421 O GLY A 31 2.220 -11.042 -1.239 1.00 0.00 O ATOM 0 H GLY A 31 3.097 -9.507 -5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.562 -10.792 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.783 -11.974 -3.571 1.00 0.00 H new ATOM 425 N TYR A 32 3.083 -9.112 -1.988 1.00 0.00 N ATOM 426 CA TYR A 32 3.132 -8.404 -0.703 1.00 0.00 C ATOM 427 C TYR A 32 2.596 -6.969 -0.820 1.00 0.00 C ATOM 428 O TYR A 32 2.536 -6.391 -1.908 1.00 0.00 O ATOM 429 CB TYR A 32 4.579 -8.368 -0.194 1.00 0.00 C ATOM 430 CG TYR A 32 5.140 -9.655 0.378 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.602 -10.681 -0.471 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.275 -9.791 1.773 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.182 -11.841 0.076 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.881 -10.935 2.325 1.00 0.00 C ATOM 435 CZ TYR A 32 6.327 -11.972 1.475 1.00 0.00 C ATOM 436 OH TYR A 32 6.904 -13.090 1.995 1.00 0.00 O ATOM 0 H TYR A 32 3.457 -8.555 -2.756 1.00 0.00 H new ATOM 0 HA TYR A 32 2.496 -8.943 -0.000 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.220 -8.056 -1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.649 -7.597 0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.511 -10.577 -1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.910 -9.011 2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.517 -12.634 -0.576 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.005 -11.020 3.395 1.00 0.00 H new ATOM 0 HH TYR A 32 6.928 -13.021 2.972 1.00 0.00 H new ATOM 446 N CYS A 33 2.212 -6.374 0.309 1.00 0.00 N ATOM 447 CA CYS A 33 1.754 -4.988 0.372 1.00 0.00 C ATOM 448 C CYS A 33 2.893 -3.979 0.105 1.00 0.00 C ATOM 449 O CYS A 33 4.022 -4.165 0.568 1.00 0.00 O ATOM 450 CB CYS A 33 1.111 -4.754 1.745 1.00 0.00 C ATOM 451 SG CYS A 33 -0.362 -5.769 2.049 1.00 0.00 S ATOM 0 H CYS A 33 2.210 -6.846 1.213 1.00 0.00 H new ATOM 0 HA CYS A 33 1.020 -4.822 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.849 -4.960 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.840 -3.702 1.834 1.00 0.00 H new ATOM 456 N GLY A 34 2.591 -2.883 -0.596 1.00 0.00 N ATOM 457 CA GLY A 34 3.505 -1.747 -0.803 1.00 0.00 C ATOM 458 C GLY A 34 2.780 -0.494 -1.301 1.00 0.00 C ATOM 459 O GLY A 34 1.745 -0.606 -1.960 1.00 0.00 O ATOM 0 H GLY A 34 1.685 -2.754 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.015 -1.520 0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.273 -2.029 -1.524 1.00 0.00 H new TER 463 GLY A 34